Method for Estimating the Charge Density Distribution on a Dielectric Surface.

PubMed

Nakashima, Takuya; Suhara, Hiroyuki; Murata, Hidekazu; Shimoyama, Hiroshi

2017-06-01

High-quality color output from digital photocopiers and laser printers is in strong demand, motivating attempts to achieve fine dot reproducibility and stability. The resolution of a digital photocopier depends on the charge density distribution on the organic photoconductor surface; however, directly measuring the charge density distribution is impossible. In this study, we propose a new electron optical instrument that can rapidly measure the electrostatic latent image on an organic photoconductor surface, which is a dielectric surface, as well as a novel method to quantitatively estimate the charge density distribution on a dielectric surface by combining experimental data obtained from the apparatus via a computer simulation. In the computer simulation, an improved three-dimensional boundary charge density method (BCM) is used for electric field analysis in the vicinity of the dielectric material with a charge density distribution. This method enables us to estimate the profile and quantity of the charge density distribution on a dielectric surface with a resolution of the order of microns. Furthermore, the surface potential on the dielectric surface can be immediately calculated using the obtained charge density. This method enables the relation between the charge pattern on the organic photoconductor surface and toner particle behavior to be studied; an understanding regarding the same may lead to the development of a new generation of higher resolution photocopiers.

Topology of Surface Ligands on Liposomes: Characterization Based on the Terms, Incorporation Ratio, Surface Anchor Density, and Reaction Yield.

PubMed

Lee, Shang-Hsuan; Sato, Yusuke; Hyodo, Mamoru; Harashima, Hideyoshi

2016-01-01

The surface topology of ligands on liposomes is an important factor in active targeting in drug delivery systems. Accurately evaluating the density of anchors and bioactive functional ligands on a liposomal surface is critical for ensuring the efficient delivery of liposomes. For evaluating surface ligand density, it is necessary to clarify that on the ligand-modified liposomal surfaces, some anchors are attached to ligands but some are not. To distinguish between these situations, a key parameter, surface anchor density, was introduced to specify amount of total anchors on the liposomal surface. Second, the parameter reaction yield was introduced to identify the amount of ligand-attached anchors among total anchors, since the conjugation efficiency is not always the same nor 100%. Combining these independent parameters, we derived: incorporation ratio=surface anchor density×reaction yield. The term incorporation ratio defines the surface ligand density. Since the surface anchor density represents the density of polyethylene glycol (PEG) on the surfaces in most cases, it also determines liposomal function. It is possible to accurately characterize various PEG and ligand densities and to define the surface topologies. In conclusion, this quantitative methodology can standardize the liposome preparation process and qualify the modified liposomal surfaces.

The Surface Density Distribution in the Solar Nebula

NASA Technical Reports Server (NTRS)

Davis, Sanford S.

2004-01-01

The commonly used minimum mass power law representation of the pre-solar nebula is reanalyzed using a new cumulative-mass-model. This model predicts a smoother surface density approximation compared with methods based on direct computation of surface density. The density is quantified using two independent analytical formulations. First, a best-fit transcendental function is applied directly to the basic planetary data. Next a solution to the time-dependent disk evolution equation is parametrically adapted to the solar nebula data. The latter model is shown to be a good approximation to the finite-size early Solar Nebula, and by extension to other extra solar protoplanetary disks.

Quantification of surface charge density and its effect on boundary slip.

PubMed

Jing, Dalei; Bhushan, Bharat

2013-06-11

Reduction of fluid drag is important in the micro-/nanofluidic systems. Surface charge and boundary slip can affect the fluid drag, and surface charge is also believed to affect boundary slip. The quantification of surface charge and boundary slip at a solid-liquid interface has been widely studied, but there is a lack of understanding of the effect of surface charge on boundary slip. In this paper, the surface charge density of borosilicate glass and octadecyltrichlorosilane (OTS) surfaces immersed in saline solutions with two ionic concentrations and deionized (DI) water with different pH values and electric field values is quantified by fitting experimental atomic force microscopy (AFM) electrostatic force data using a theoretical model relating the surface charge density and electrostatic force. Results show that pH and electric field can affect the surface charge density of glass and OTS surfaces immersed in saline solutions and DI water. The mechanisms of the effect of pH and electric field on the surface charge density are discussed. The slip length of the OTS surface immersed in saline solutions with two ionic concentrations and DI water with different pH values and electric field values is measured, and their effects on the slip length are analyzed from the point of surface charge. Results show that a larger absolute value of surface charge density leads to a smaller slip length for the OTS surface.

Modification of Surface Density of a Porous Medium

NASA Technical Reports Server (NTRS)

Stackpoole, Margaret M. (Inventor); Espinoza, Christian (Inventor)

2016-01-01

A method for increasing density of a region of a porous, phenolic bonded ("PPB") body adjacent to a selected surface to increase failure tensile strength of the adjacent region and/or to decrease surface recession at elevated temperatures. When the surface-densified PPB body is brought together with a substrate, having a higher failure tensile strength, to form a composite body with a PPB body/substrate interface, the location of tensile failure is moved to a location spaced apart from the interface, the failure tensile strength of the PPB body is increased, and surface recession of the material at elevated temperature is reduced. The method deposits and allows diffusion of a phenolic substance on the selected surface. The PPB body and the substrate may be heated and brought together to form the composite body. The phenolic substance is allowed to diffuse into the PPB body, to volatilize and to cure, to provide a processed body with an increased surface density.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Wireless sensor node for surface seawater density measurements.

PubMed

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

2012-01-01

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

Wireless Sensor Node for Surface Seawater Density Measurements

PubMed Central

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

2012-01-01

An electronic meter to measure surface seawater density is presented. It is based on the measurement of the difference in displacements of a surface level probe and a weighted float, which according to Archimedes’ law depends on the density of the water. The displacements are simultaneously measured using a high-accuracy magnetostrictive sensor, to which a custom electronic board provides a wireless connection and power supply so that it can become part of a wireless sensor network. The electronics are designed so that different kinds of wireless networks can be used, by simply changing the wireless module and the relevant firmware of the microcontroller. Lastly, laboratory and at-sea tests are presented and discussed in order to highlight the functionality and the performance of a prototype of the wireless density meter node in a Bluetooth radio network. The experimental results show a good agreement of the values of the calculated density compared to reference hydrometer readings. PMID:22736986

Impact of density information on Rayleigh surface wave inversion results

NASA Astrophysics Data System (ADS)

Ivanov, Julian; Tsoflias, Georgios; Miller, Richard D.; Peterie, Shelby; Morton, Sarah; Xia, Jianghai

2016-12-01

We assessed the impact of density on the estimation of inverted shear-wave velocity (Vs) using the multi-channel analysis of surface waves (MASW) method. We considered the forward modeling theory, evaluated model sensitivity, and tested the effect of density information on the inversion of seismic data acquired in the Arctic. Theoretical review, numerical modeling and inversion of modeled and real data indicated that the density ratios between layers, not the actual density values, impact the determination of surface-wave phase velocities. Application on real data compared surface-wave inversion results using: a) constant density, the most common approach in practice, b) indirect density estimates derived from refraction compressional-wave velocity observations, and c) from direct density measurements in a borehole. The use of indirect density estimates reduced the final shear-wave velocity (Vs) results typically by 6-7% and the use of densities from a borehole reduced the final Vs estimates by 10-11% compared to those from assumed constant density. In addition to the improved absolute Vs accuracy, the resulting overall Vs changes were unevenly distributed laterally when viewed on a 2-D section leading to an overall Vs model structure that was more representative of the subsurface environment. It was observed that the use of constant density instead of increasing density with depth not only can lead to Vs overestimation but it can also create inaccurate model structures, such as a low-velocity layer. Thus, optimal Vs estimations can be best achieved using field estimates of subsurface density ratios.

Surface tension and density of Si-Ge melts

NASA Astrophysics Data System (ADS)

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

2014-06-01

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

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

NASA Technical Reports Server (NTRS)

Federman, S. R.; Strom, C.

1990-01-01

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

Orbital nodal surfaces: Topological challenges for density functionals

NASA Astrophysics Data System (ADS)

Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

2017-06-01

Nodal surfaces of orbitals, in particular of the highest occupied one, play a special role in Kohn-Sham density-functional theory. The exact Kohn-Sham exchange potential, for example, shows a protruding ridge along such nodal surfaces, leading to the counterintuitive feature of a potential that goes to different asymptotic limits in different directions. We show here that nodal surfaces can heavily affect the potential of semilocal density-functional approximations. For the functional derivatives of the Armiento-Kümmel (AK13) [Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] and Becke88 [Phys. Rev. A 38, 3098 (1988), 10.1103/PhysRevA.38.3098] energy functionals, i.e., the corresponding semilocal exchange potentials, as well as the Becke-Johnson [J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and van Leeuwen-Baerends (LB94) [Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] model potentials, we explicitly demonstrate exponential divergences in the vicinity of nodal surfaces. We further point out that many other semilocal potentials have similar features. Such divergences pose a challenge for the convergence of numerical solutions of the Kohn-Sham equations. We prove that for exchange functionals of the generalized gradient approximation (GGA) form, enforcing correct asymptotic behavior of the potential or energy density necessarily leads to irregular behavior on or near orbital nodal surfaces. We formulate constraints on the GGA exchange enhancement factor for avoiding such divergences.

Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

The Reactivity and Structure of Size Selected VxO y Clusters on a TiO2 (110)-(1 X 1) Surface of Variable Oxidation State

NASA Astrophysics Data System (ADS)

Neilson, Hunter L.

The Reactivity and Structure of Size Selected VxOy Clusters on a TiO2 (110) Surface of Variable Oxidation State by Hunter L Neilson The selective oxidative dehydrogenation of methanol by vanadium oxide/TiO2 model systems has received a great deal of interest in the surface science community. Previous studies using temperature programmed desorption and reaction (TPD/R) to probe the oxidation of methanol to formaldehyde by vanadia/TiO2 model catalysts have shown that the activity of these systems vary considerably based on the way in which the model system is prepared with formaldehyde desorption temperatures observed anywhere from room temperature to 660 K. The principle reason for this variation is that the preparation of sub-monolayer films of vanadia on TiO2 produces clusters with a multitude of VxOy structures and a mixture of vanadium oxidation states. As a result the stoichiometry of the active vanadium oxide catalyst as well as the oxidation state of vanadium in the active catalyst remain unknown. To better understand this system, our group has probed the reactivity and structure of size-selected Vx, VOy and VxOy clusters on a reduced TiO2 (110) support in ultra-high vacuum (UHV) via TPD/R and scanning tunneling microscopy (STM). Ex situ preparation of these clusters in the gas phase prior to deposition has allowed us to systematically vary the stoichiometry of the vanadia clusters; a layer of control not available via the usual routes to vanadium oxide. The most active catalysts are shown to have (VO3)n stoichiometry in agreement with the theoretical models of the Metiu group. We have shown that both the activity and selectivity of V2O6 and V3O9 cluster catalysts depend sensitively on the oxidation state of the TiO2 (110) support. For example, V2O6 on a reduced surface is selective for the oxidation of methanol to formaldehyde while the selectivity shifts to favor methyl formate as the surface becomes increasingly oxidized. STM studies show that the

Optimization of process factors for self-healing vanadium-based conversion coating on AZ31 magnesium alloy

NASA Astrophysics Data System (ADS)

Li, Kun; Liu, Junyao; Lei, Ting; Xiao, Tao

2015-10-01

A self-healing vanadium-based conversion coating was prepared on AZ31 magnesium alloy. The optimum operating conditions including vanadia solution concentration, pH and treating temperature for obtaining the best corrosion protective vanadia coatings and improved localized corrosion resistance to the magnesium substrate were determined by an orthogonal experiment design. Surface morphology and composition of the resultant conversion coatings were investigated by scanning electron microscope (SEM) and X-ray photoelectron spectroscopy (XPS). The self-healing behavior of the coating was investigated by cross-cut immersion test and electrochemical impedance spectroscopy (EIS) measurements in 3.5% NaCl solution.

Forming high efficiency silicon solar cells using density-graded anti-reflection surfaces

DOEpatents

Yuan, Hao-Chih; Branz, Howard M.; Page, Matthew R.

2014-09-09

A method (50) is provided for processing a graded-density AR silicon surface (14) to provide effective surface passivation. The method (50) includes positioning a substrate or wafer (12) with a silicon surface (14) in a reaction or processing chamber (42). The silicon surface (14) has been processed (52) to be an AR surface with a density gradient or region of black silicon. The method (50) continues with heating (54) the chamber (42) to a high temperature for both doping and surface passivation. The method (50) includes forming (58), with a dopant-containing precursor in contact with the silicon surface (14) of the substrate (12), an emitter junction (16) proximate to the silicon surface (14) by doping the substrate (12). The method (50) further includes, while the chamber is maintained at the high or raised temperature, forming (62) a passivation layer (19) on the graded-density silicon anti-reflection surface (14).

Forming high-efficiency silicon solar cells using density-graded anti-reflection surfaces

DOEpatents

Yuan, Hao-Chih; Branz, Howard M.; Page, Matthew R.

2015-07-07

A method (50) is provided for processing a graded-density AR silicon surface (14) to provide effective surface passivation. The method (50) includes positioning a substrate or wafer (12) with a silicon surface (14) in a reaction or processing chamber (42). The silicon surface (14) has been processed (52) to be an AR surface with a density gradient or region of black silicon. The method (50) continues with heating (54) the chamber (42) to a high temperature for both doping and surface passivation. The method (50) includes forming (58), with a dopant-containing precursor in contact with the silicon surface (14) of the substrate (12), an emitter junction (16) proximate to the silicon surface (14) by doping the substrate (12). The method (50) further includes, while the chamber is maintained at the high or raised temperature, forming (62) a passivation layer (19) on the graded-density silicon anti-reflection surface (14).

Lunar Surface Material - Spacecraft Measurements of Density and Strength

NASA Technical Reports Server (NTRS)

Jaffe, L. D.

1969-01-01

The relation of the density of the lunar surface layer to depth is probably best determined from spacecraft measurements of the bearing capacity as a function of depth. A comparison of these values with laboratory measurements of the bearing capacity of low-cohesion particulate materials as a function of the percentage of solid indicates that the bulk density at the lunar surface is about 1.1 grams per cubic centimeter and that it increases nearly linearly to about 1.6 grams per cubic centimeter at a depth of 5 centimeters.

Range of Density Variability from Surface To 120 km Altitude

NASA Technical Reports Server (NTRS)

Smith, Orvel E.; Chenoweth, Halsey B.

1961-01-01

A re-entry space vehicle development program, such as Project Apollo, requires a knowledge of the variability of atmospheric density from the surface of the earth to re-entry altitude (120 km). This report summarizes the data on density given in the most recent literature on the subject. The range of atmospheric density with respect to the ARDC 1959 Model Atmosphere is determined and shown graphically. From the surface to 30 km altitude abundant information on density is available. From 30 to 90 km altitude the summarized reports of observations made at a limited number of stations have been used. Between 90 and 120 km altitude the density is somewhat speculative, there being but few measurements available. Therefore, the qualitative values for the variability of density above 30 km must be considered tentative. Variations of atmospheric density by latitude and seasons made it necessary to develop a family of curves rather than a single profile. Three curves are presented to show the range of density deviation versus altitudes with respect to the ARDC 1959 Model Atmosphere. Each curve is used for a specific latitude range and season.

Gravitational lensing by a smoothly variable surface mass density

NASA Technical Reports Server (NTRS)

Paczynski, Bohdan; Wambsganss, Joachim

1989-01-01

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

U.S.A. National Surface Rock Density Map - Part 2

NASA Astrophysics Data System (ADS)

Winester, D.

2016-12-01

A map of surface rock densities over the USA has been developed by the NOAA-National Geodetic Survey (NGS) as part of its Gravity for the Redefinition of the American Vertical Datum (GRAV-D) Program. GRAV-D is part of an international effort to generate a North American gravimetric geoid for use as the vertical datum reference surface. As a part of modeling process, it is necessary to eliminate from the observed gravity data the topographic and density effects of all masses above the geoid. However, the long-standing tradition in geoid modeling, which is to use an average rock density (e.g. 2.67 g/cm3), does not adequately represent the variety of lithologies in the USA. The U.S. Geological Survey has assembled a downloadable set of surface geologic formation maps (typically 1:100,000 to 1:500, 000 scale in NAD27) in GIS format. The lithologies were assigned densities typical of their rock type (Part 1) and these variety of densities were then rasterized and averaged over one arc-minute areas. All were then transformed into WGS84 datum. Thin layers of alluvium and some water bodies (interpreted to be less than 40 m thick) have been ignored in deference to underlying rocks. Deep alluvial basins have not been removed, since they represent significant fraction of local mass. The initial assumption for modeling densities will be that the surface rock densities extend down to the geoid. If this results in poor modeling, variable lithologies with depth can be attempted. Initial modeling will use elevations from the SRTM DEM. A map of CONUS densities is presented (denser lithologies are shown brighter). While a visual map at this scale does show detailed features, digital versions are available upon request. Also presented are some pitfalls of using source GIS maps digitized from variable reference sources, including the infamous `state line faults.'

Surface radiant flux densities inferred from LAC and GAC AVHRR data

NASA Astrophysics Data System (ADS)

Berger, F.; Klaes, D.

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

Nanosecond pulsed electric field induced changes in cell surface charge density.

PubMed

Dutta, Diganta; Palmer, Xavier-Lewis; Asmar, Anthony; Stacey, Michael; Qian, Shizhi

2017-09-01

This study reports that the surface charge density changes in Jurkat cells with the application of single 60 nanosecond pulse electric fields, using atomic force microscopy. Using an atomic force microscope tip and Jurkat cells on silica in a 0.01M KCl ionic concentration, we were able to measure the interfacial forces, while also predicting surface charge densities of both Jurkat cell and silica surfaces. The most important finding is that the pulsing conditions varyingly reduced the cells' surface charge density. This offers a novel way in which to examine cellular effects of pulsed electric fields that may lead to the identification of unique mechanical responses. Compared to a single low field strength NsPEF (15kV/cm) application, exposure of Jurkat cells to a single high field strength NsPEF (60kV/cm) resulted in a further reduction in charge density and major morphological changes. The structural, physical, and chemical properties of biological cells immensely influence their electrostatic force; we were able to investigate this through the use of atomic force microscopy by measuring the surface forces between the AFM's tip and the Jurkat cells under different pulsing conditions as well as the interfacial forces in ionic concentrations. Copyright © 2017 Elsevier Ltd. All rights reserved.

Density, Molar Volume, and Surface Tension of Liquid Al-Ti

NASA Astrophysics Data System (ADS)

Wessing, Johanna Jeanette; Brillo, Jürgen

2017-02-01

Al-Ti-based alloys are of enormous technical relevance due to their specific properties. For studies in atomic dynamics, surface physics and industrial processing the precise knowledge of the thermophysical properties of the liquid phase is crucial. In the present work, we systematically measure mass density, ρ (g cm-3), and the surface tension, γ (N m-1), as functions of temperature, T, and compositions of binary Al-Ti melts. Electromagnetic levitation in combination with the optical dilatometry method is used for density measurements and the oscillating drop method for surface tension measurements. It is found that, for all compositions, density and surface tension increase linearly upon decreasing temperature in the liquid phase. Within the Al-Ti system, we find the largest values for pure titanium and the smallest for pure aluminum, which amount to ρ(L,Ti) = 4.12 ± 0.04 g cm-3 and γ(L,Ti) = 1.56 ± 0.02 N m-1; and ρ(L,Al) = 2.09 ± 0.01 g cm-3 and γ(L,Al) = 0.87 ± 0.06 N m-1, respectively. The data are analyzed concerning the temperature coefficients, ρ T and γ T, excess molar volume, V E, excess surface tension, γ E, and surface segregation of the surface active component, Al. The results are compared with thermodynamic models. Generally, it is found that Al-Ti is a highly nonideal system.

Uncovering the density of nanowire surface trap states hidden in the transient photoconductance.

PubMed

Xu, Qiang; Dan, Yaping

2016-09-21

The gain of nanoscale photoconductors is closely correlated with surface trap states. Mapping out the density of surface trap states in the semiconductor bandgap is crucial for engineering the performance of nanoscale photoconductors. Traditional capacitive techniques for the measurement of surface trap states are not readily applicable to nanoscale devices. Here, we demonstrate a simple technique to extract the information on the density of surface trap states hidden in the transient photoconductance that is widely observed. With this method, we found that the density of surface trap states of a single silicon nanowire is ∼10(12) cm(-2) eV(-1) around the middle of the upper half bandgap.

Surface symmetry energy of nuclear energy density functionals

NASA Astrophysics Data System (ADS)

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

2011-03-01

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

Crystallographic perturbations to valence charge density and hydrogen-surface interactions

NASA Astrophysics Data System (ADS)

Ciston, James W.

The subject of surfaces has been the epicenter of numerous studies in recent years, particularly with respect to applications in catalysis, thin films, and self-assembly of nanostructures where the surface-to-volume ratio is large. Understanding how the atomic structure of materials differs at surfaces where the atoms are far less constrained can yield fundamental insight into these interesting nanoscale phenomena. Quantum surface crystallography takes this one step further in an attempt to experimentally measure the structure of the electrons themselves, which is of greater importance than atomic positions in determining material properties. We report a procedure for obtaining a much better initial parameterization of the charge density than what is possible from a neutral atom model. This procedure involves the parameterization of a bulk charge density model in terms of simple variables such as bond lengths, which can then be transferred to the problem of interest, for instance a surface. Parameterization is accomplished through the fitting of Density Functional Theory calculations of a variety of crystal distortions to a bond-centered pseudoatom (BCPA) model. This parameterized model can then be applied to surfaces or for other problems where an initial higher-order model is needed without the addition of any extra fitted parameters. Through the use of the BCPA model, we report a three-dimensional charge density refinement from x-ray diffraction intensities of the Si (001) 2x1H surface. By properly accounting for the covalent bonding effects in the silicon structure, we were able to stably refine the positions of hydrogen atoms at this surface in three dimensions, which had never before been accomplished for any surface. In addition, we found experimentally an increased, slightly localized bond density of approximately 0.31 electrons between each Si atom pair at the surface. Both the atomic positions and the charge density were found to be in remarkably good

Using Ice and Dust Lines to Constrain the Surface Densities of Protoplanetary Disks

NASA Astrophysics Data System (ADS)

Powell, Diana; Murray-Clay, Ruth; Schlichting, Hilke E.

2017-05-01

We present a novel method for determining the surface density of protoplanetary disks through consideration of disk “dust lines,” which indicate the observed disk radial scale at different observational wavelengths. This method relies on the assumption that the processes of particle growth and drift control the radial scale of the disk at late stages of disk evolution such that the lifetime of the disk is equal to both the drift timescale and growth timescale of the maximum particle size at a given dust line. We provide an initial proof of concept of our model through an application to the disk TW Hya and are able to estimate the disk dust-to-gas ratio, CO abundance, and accretion rate in addition to the total disk surface density. We find that our derived surface density profile and dust-to-gas ratio are consistent with the lower limits found through measurements of HD gas. The CO ice line also depends on surface density through grain adsorption rates and drift and we find that our theoretical CO ice line estimates have clear observational analogues. We further apply our model to a large parameter space of theoretical disks and find three observational diagnostics that may be used to test its validity. First, we predict that the dust lines of disks other than TW Hya will be consistent with the normalized CO surface density profile shape for those disks. Second, surface density profiles that we derive from disk ice lines should match those derived from disk dust lines. Finally, we predict that disk dust and ice lines will scale oppositely, as a function of surface density, across a large sample of disks.

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

PubMed

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

2015-01-14

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

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

NASA Astrophysics Data System (ADS)

Pstruś, Janusz

2013-01-01

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

Gurtin-Murdoch surface elasticity theory revisit: An orbital-free density functional theory perspective

NASA Astrophysics Data System (ADS)

Zhu, Yichao; Wei, Yihai; Guo, Xu

2017-12-01

In the present paper, the well-established Gurtin-Murdoch theory of surface elasticity (Gurtin and Murdoch, 1975, 1978) is revisited from an orbital-free density functional theory (OFDFT) perspective by taking the boundary layer into consideration. Our analysis indicates that firstly, the quantities introduced in the Gurtin-Murdoch theory of surface elasticity can all find their explicit expressions in the derived OFDFT-based theoretical model. Secondly, the derived expression for surface energy density captures a competition between the surface normal derivatives of the electron density and the electrostatic potential, which well rationalises the onset of signed elastic constants that are observed both experimentally and computationally. Thirdly, the established model naturally yields an inversely linear relationship between the materials surface stiffness and its size, which conforms to relevant findings in literature. Since the proposed OFDFT-based model is established under arbitrarily imposed boundary condition of electron density, electrostatic potential and external load, it also has the potential of being used to investigate the electro-mechanical behaviour of nanoscale materials manifesting surface effect.

Tuning the density profile of surface-grafted hyaluronan and the effect of counter-ions.

PubMed

Berts, Ida; Fragneto, Giovanna; Hilborn, Jöns; Rennie, Adrian R

2013-07-01

The present paper investigates the structure and composition of grafted sodium hyaluronan at a solid-liquid interface using neutron reflection. The solvated polymer at the surface could be described with a density profile that decays exponentially towards the bulk solution. The density profile of the polymer varied depending on the deposition protocol. A single-stage deposition resulted in denser polymer layers, while layers created with a two-stage deposition process were more diffuse and had an overall lower density. Despite the diffuse density profile, two-stage deposition leads to a higher surface excess. Addition of calcium ions causes a strong collapse of the sodium hyaluronan chains, increasing the polymer density near the surface. This effect is more pronounced on the sample prepared by two-stage deposition due to the initial less dense profile. This study provides an understanding at a molecular level of how surface functionalization alters the structure and how surface layers respond to changes in calcium ions in the solvent.

Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles.

PubMed

Wei, Yaochi; Chen, Shaohua

2015-12-01

The surface energy density of nano-sized elements exhibits a significantly size-dependent behavior. Spherical nanoparticle, as an important element in nano-devices and nano-composites, has attracted many interesting studies on size effect, most of which are molecular dynamics (MD) simulations. However, the existing MD calculations yield two opposite size-dependent trends of surface energy density of nanoparticles. In order to clarify such a real underlying problem, atomistic calculations are carried out in the present paper for various spherical face-centered-cubic (fcc) metallic nanoparticles. Both the embedded atom method (EAM) potential and the modified embedded atom method (MEAM) one are adopted. It is found that the size-dependent trend of surface energy density of nanoparticles is not governed by the chosen potential function or variation trend of surface energy, but by the defined radius of spherical nanoparticles in MD models. The finding in the present paper should be helpful for further theoretical studies on surface/interface effect of nanoparticles and nanoparticle-reinforced composites.

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

NASA Technical Reports Server (NTRS)

Stroud, D.; Grimson, M. J.

1984-01-01

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

Silicon surface barrier detectors used for liquid hydrogen density measurement

NASA Technical Reports Server (NTRS)

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

1968-01-01

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

Molecular simulation study of feruloyl esterase adsorption on charged surfaces: effects of surface charge density and ionic strength.

PubMed

Liu, Jie; Peng, Chunwang; Yu, Gaobo; Zhou, Jian

2015-10-06

The surrounding conditions, such as surface charge density and ionic strength, play an important role in enzyme adsorption. The adsorption of a nonmodular type-A feruloyl esterase from Aspergillus niger (AnFaeA) on charged surfaces was investigated by parallel tempering Monte Carlo (PTMC) and all-atom molecular dynamics (AAMD) simulations at different surface charge densities (±0.05 and ±0.16 C·m(-2)) and ionic strengths (0.007 and 0.154 M). The adsorption energy, orientation, and conformational changes were analyzed. Simulation results show that whether AnFaeA can adsorb onto a charged surface is mainly controlled by electrostatic interactions between AnFaeA and the charged surface. The electrostatic interactions between AnFaeA and charged surfaces are weakened when the ionic strength increases. The positively charged surface at low surface charge density and high ionic strength conditions can maximize the utilization of the immobilized AnFaeA. The counterion layer plays a key role in the adsorption of AnFaeA on the negatively charged COOH-SAM. The native conformation of AnFaeA is well preserved under all of these conditions. The results of this work can be used for the controlled immobilization of AnFaeA.

Nanoparticle-density-dependent field emission of surface-decorated SiC nanowires

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

Dong, Qizheng; School of Materials and Chemical Engineering, Ningbo University of Technology, Ningbo City 315016; State Key Lab of New Fine Ceramics and Fine Processing, Tsinghua University, Beijing City 100084

2016-08-22

Increasing the electron emission site density of nanostructured emitters with limited field screening effects is one of the key issues for improving the field emission (FE) properties. In this work, we reported the Au-nanoparticles-density-dependent field emission behaviors of surface-decorated SiC nanowires. The Au nanoparticles (AuNPs) decorated around the surface of the SiC nanowires were achieved via an ion sputtering technique, by which the densities of the isolated AuNPs could be adjusted by controlling the fixed sputtering times. The measured FE characteristics demonstrated that the turn-on fields of the SiC nanowires were tuned to be of 2.06, 1.14, and 3.35 V/μm withmore » the increase of the decorated AuNPs densities, suggesting that a suitable decorated AuNPs density could render the SiC nanowires with totally excellent FE performances by increasing the emission sites and limiting the field screening effects.« less

Cell density-dependent differential proliferation of neural stem cells on omnidirectional nanopore-arrayed surface.

PubMed

Cha, Kyoung Je; Kong, Sun-Young; Lee, Ji Soo; Kim, Hyung Woo; Shin, Jae-Yeon; La, Moonwoo; Han, Byung Woo; Kim, Dong Sung; Kim, Hyun-Jung

2017-10-12

Recently, the importance of surface nanotopography in the determination of stem cell fate and behavior has been revealed. In the current study, we generated polystyrene cell-culture dishes with an omnidirectional nanopore arrayed surface (ONAS) (diameter: 200 nm, depth: 500 nm, center-to-center distance: 500 nm) and investigated the effects of nanotopography on rat neural stem cells (NSCs). NSCs cultured on ONAS proliferated better than those on the flat surface when cell density was low and showed less spontaneous differentiation during proliferation in the presence of mitogens. Interestingly, NSCs cultured on ONAS at clonal density demonstrated a propensity to generate neurospheres, whereas those on the flat surface migrated out, proliferated as individuals, and spread out to attach to the surface. However, the differential patterns of proliferation were cell density-dependent since the distinct phenomena were lost when cell density was increased. ONAS modulated cytoskeletal reorganization and inhibited formation of focal adhesion, which is generally observed in NSCs grown on flat surfaces. ONAS appeared to reinforce NSC-NSC interaction, restricted individual cell migration and prohibited NSC attachment to the nanopore surface. These data demonstrate that ONAS maintains NSCs as undifferentiated while retaining multipotency and is a better topography for culturing low density NSCs.

Internal processes affecting surfaces of low-density satellites - Ganymede and Callisto

NASA Technical Reports Server (NTRS)

Parmentier, E. M.; Head, J. W.

1979-01-01

Possible significant physical processes on low-density (icy) satellites, particularly Ganymede and Callisto, are outlined, and the relations of these interior processes to the formation and evolution of satellite surfaces are discussed. A variety of mechanisms is shown to lead to interior melting in early satellite history and a configuration characterized by a predominantly water ice lithosphere overlying a mantle containing liquid water. Physical processes capable of affecting the lithosphere of an ice-silicate body and thus creating observable surface features are assessed, including tectonic stresses from tidal deformation and volume changes, gravitational effects on density differences and water volcanism. The residence time of surface features on icy bodies produced by the outlined processes and by impact cratering is considered, and a tentative outline of the geologic history of Ganymede and Callisto is presented. Observations from Voyager and Galileo are expected to provide evidence on the evolution and geologic history of low-density satellites.

Size-Dependency of the Surface Ligand Density of Liposomes Prepared by Post-insertion.

PubMed

Lee, Shang-Hsuan; Sato, Yusuke; Hyodo, Mamoru; Harashima, Hideyoshi

2017-01-01

In the active targeting of a drug delivery system (DDS), the density of the ligand on the functionalized liposome determines its affinity for binding to the target. To evaluate these densities on the surface of different sized liposomes, 4 liposomes with various diameters (188, 137, 70, 40 nm) were prepared and their surfaces were modified with fluorescently labeled ligand-lipid conjugates by the post-insertion method. Each liposomal mixture was fractionated into a series of fractions using size exclusion chromatography (SEC), and the resulting liposome fractions were precisely analyzed and the surface ligand densities calculated. The data collected using this methodology indicate that the density of the ligand on a particle is greatly dependent on the size of the liposome. This, in turn, indicates that smaller liposomes (75-40 nm) tend to possess higher densities. For developing active targeting systems, size and the density of the ligands are two important and independent factors that can affect the efficiency of a system as it relates to medical use.

From density to interface fluctuations: The origin of wavelength dependence in surface tension

NASA Astrophysics Data System (ADS)

Hiester, Thorsten

2008-12-01

The height-height correlation function for a fluctuating interface between two coexisting bulk phases is derived by means of general equilibrium properties of the corresponding density-density correlation function. A wavelength-dependent surface tension γ(q) can be defined and expressed in terms of the direct correlation function c(r,r') , the equilibrium density profile ρ0(r) , and an operator which relates density to surface configurations. Neither the concept of an effective interface Hamiltonian nor the difference in pressure is needed to determine the general structure of the height-height correlations or γ(q) , respectively. This result generalizes the Mecke-Dietrich surface tension γMD(q) [Phys. Rev. E 59, 6766 (1999)] and modifies recently published criticism concerning γMD(q) [Tarazona, Checa, and Chacón, Phys. Rev. Lett. 99, 196101 (2007)].

STIR Proposal For Research Area 2.1.2 Surface Energy Balance: Transient Soil Density Impacts Land Surface Characteristics and Characterization

DTIC Science & Technology

2015-12-22

not shown). The relatively small differences were likely associated with differences in surface albedo and longwave radiation from soil surface. Ground...SECURITY CLASSIFICATION OF: Soil density is commonly treated as static in studies on land surface property dynamics. Magnitudes of errors associated...with this assumption are largely unknown. Objectives of this preliminary investigation were to: i) quantify effects of soil density variation on soil

Lactoperoxidase catalyzed radioiodination of cell surface immunoglobulin: incorporated radioactivity may not reflect relative cell surface Ig density. [/sup 125/I

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

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

1979-02-01

Rabbit and mouse splenic lymphocytes were radioiodinated by the lactoperoxidase technique, extracted with non-ionic detergent, immunoprecipitated with high titered rabbit anti-kappa antisera, and compared by SDS-PAGE. Mouse sIg peaks were reproducibly larger in size than rabbit sIg peaks (often greater than 10 times). Neither differences in incorporation of label into the rabbit cell surface, nor differences in average sIg density explain this result. Total TCA-precipitable radioactivity was similar in each species. Estimation of the relative amounts of sIg in the mouse and rabbit showed similar average sIg densities. Differences in detergent solubility, proteolytic lability, or antisera used also do notmore » 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.« less

Effect of surface charge density on the affinity of oxide nanoparticles for the vapor-water interface.

PubMed

Brown, Matthew A; Duyckaerts, Nicolas; Redondo, Amaia Beloqui; Jordan, Inga; Nolting, Frithjof; Kleibert, Armin; Ammann, Markus; Wörner, Hans Jakob; van Bokhoven, Jeroen A; Abbas, Zareen

2013-04-23

Using in-situ X-ray photoelectron spectroscopy at the vapor-water interface, the affinity of nanometer-sized silica colloids to adsorb at the interface is shown to depend on colloid surface charge density. In aqueous suspensions at pH 10 corrected Debye-Hückel theory for surface complexation calculations predict that smaller silica colloids have increased negative surface charge density that originates from enhanced screening of deprotonated silanol groups (≡Si-O(-)) by counterions in the condensed ion layer. The increased negative surface charge density results in an electrostatic repulsion from the vapor-water interface that is seen to a lesser extent for larger particles that have a reduced charge density in the XPS measurements. We compare the results and interpretation of the in-situ XPS and corrected Debye-Hückel theory for surface complexation calculations with traditional surface tension measurements. Our results show that controlling the surface charge density of colloid particles can regulate their adsorption to the interface between two dielectrics.

Using Ice and Dust Lines to Constrain the Surface Densities of Protoplanetary Disks

NASA Astrophysics Data System (ADS)

Powell, Diana; Murray-Clay, Ruth; Schlichting, Hilke

2018-04-01

The surface density of protoplanetary disks is a fundamental parameter that still remains largely unconstrained due to uncertainties in the dust-to-gas ratio and CO abundance. In this talk I will present a novel method for determining the surface density of protoplanetary disks through consideration of disk “dust lines,” which indicate the observed disk radial scale at different observational wavelengths. I will provide an initial proof of concept of our model through an application to the disk TW Hya where we are able to estimate the disk dust-to-gas ratio, CO abundance, and accretion rate in addition to the total disk surface density. We find that our derived surface density profile and dust-to-gas ratio are consistent with the lower limits found through measurements of HD gas. We further apply our model to a large parameter space of theoretical disks and find three observational diagnostics that may be used to test its validity. Using this method we derive disks that may be much more massive than previously thought, often approaching the limit of gravitational stability.

On the dependence of charge density on surface curvature of an isolated conductor

NASA Astrophysics Data System (ADS)

Bhattacharya, Kolahal

2016-03-01

A study of the relation between the electrostatic charge density at a point on a conducting surface and the curvature of the surface (at that point) is presented. Two major papers in the scientific literature on this topic are reviewed and the apparent discrepancy between them is resolved. Hence, a step is taken towards obtaining a general analytic formula for relating the charge density with surface curvature of conductors. The merit of this formula and its limitations are discussed.

Investigation of Aerosol Surface Area Estimation from Number and Mass Concentration Measurements: Particle Density Effect.

PubMed

Ku, Bon Ki; Evans, Douglas E

2012-04-01

For nanoparticles with nonspherical morphologies, e.g., open agglomerates or fibrous particles, it is expected that the actual density of agglomerates may be significantly different from the bulk material density. It is further expected that using the material density may upset the relationship between surface area and mass when a method for estimating aerosol surface area from number and mass concentrations (referred to as "Maynard's estimation method") is used. Therefore, it is necessary to quantitatively investigate how much the Maynard's estimation method depends on particle morphology and density. In this study, aerosol surface area estimated from number and mass concentration measurements was evaluated and compared with values from two reference methods: a method proposed by Lall and Friedlander for agglomerates and a mobility based method for compact nonspherical particles using well-defined polydisperse aerosols with known particle densities. Polydisperse silver aerosol particles were generated by an aerosol generation facility. Generated aerosols had a range of morphologies, count median diameters (CMD) between 25 and 50 nm, and geometric standard deviations (GSD) between 1.5 and 1.8. The surface area estimates from number and mass concentration measurements correlated well with the two reference values when gravimetric mass was used. The aerosol surface area estimates from the Maynard's estimation method were comparable to the reference method for all particle morphologies within the surface area ratios of 3.31 and 0.19 for assumed GSDs 1.5 and 1.8, respectively, when the bulk material density of silver was used. The difference between the Maynard's estimation method and surface area measured by the reference method for fractal-like agglomerates decreased from 79% to 23% when the measured effective particle density was used, while the difference for nearly spherical particles decreased from 30% to 24%. The results indicate that the use of particle density

Capillary waves and the decay of density correlations at liquid surfaces

NASA Astrophysics Data System (ADS)

Hernández-Muñoz, Jose; Chacón, Enrique; Tarazona, Pedro

2016-12-01

Wertheim predicted strong density-density correlations at free liquid surfaces, produced by capillary wave fluctuations of the interface [M. S. Wertheim, J. Chem. Phys. 65, 2377 (1976), 10.1063/1.433352]. That prediction has been used to search for a link between capillary wave (CW) theory and density functional (DF) formalism for classical fluids. In particular, Parry et al. have recently analyzed the decaying tails of these CW effects moving away from the interface as a clue for the extended CW theory [A. O. Parry et al., J. Phys.: Condens. Matter 28, 244013 (2016), 10.1088/0953-8984/28/24/244013], beyond the strict long-wavelength limit studied by Wertheim. Some apparently fundamental inconsistencies between the CW and the DF theoretical views of the fluid interfaces arose from the asymptotic analysis of the CW signal. In this paper we revisit the problem of the CW asymptotic decay with a separation of local non-CW surface correlation effects from those that are a truly nonlocal propagation of the CW fluctuations from the surface towards the liquid bulk.

Simultaneous solution of the geoid and the surface density anomalies

NASA Astrophysics Data System (ADS)

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

2012-04-01

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

Surface charge dynamics and OH and H number density distributions in near-surface nanosecond pulse discharges at a liquid / vapor interface

NASA Astrophysics Data System (ADS)

Winters, Caroline; Petrishchev, Vitaly; Yin, Zhiyao; Lempert, Walter R.; Adamovich, Igor V.

2015-10-01

The present work provides insight into surface charge dynamics and kinetics of radical species reactions in nanosecond pulse discharges sustained at a liquid-vapor interface, above a distilled water surface. The near-surface plasma is sustained using two different discharge configurations, a surface ionization wave discharge between two exposed metal electrodes and a double dielectric barrier discharge. At low discharge pulse repetition rates (~100 Hz), residual surface charge deposition after the discharge pulse is a minor effect. At high pulse repetition rates (~10 kHz), significant negative surface charge accumulation over multiple discharge pulses is detected, both during alternating polarity and negative polarity pulse trains. Laser induced fluorescence (LIF) and two-photon absorption LIF (TALIF) line imaging are used for in situ measurements of spatial distributions of absolute OH and H atom number densities in near-surface, repetitive nanosecond pulse discharge plasmas. Both in a surface ionization wave discharge and in a double dielectric barrier discharge, peak measured H atom number density, [H] is much higher compared to peak OH number density, due to more rapid OH decay in the afterglow between the discharge pulses. Higher OH number density was measured near the regions with higher plasma emission intensity. Both OH and especially H atoms diffuse out of the surface ionization wave plasma volume, up to several mm from the liquid surface. Kinetic modeling calculations using a quasi-zero-dimensional H2O vapor / Ar plasma model are in qualitative agreement with the experimental data. The results demonstrate the experimental capability of in situ radical species number density distribution measurements in liquid-vapor interface plasmas, in a simple canonical geometry that lends itself to the validation of kinetic models.

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

PubMed

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

2013-02-01

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

Surface State Density Determines the Energy Level Alignment at Hybrid Perovskite/Electron Acceptors Interfaces.

PubMed

Zu, Fengshuo; Amsalem, Patrick; Ralaiarisoa, Maryline; Schultz, Thorsten; Schlesinger, Raphael; Koch, Norbert

2017-11-29

Substantial variations in the electronic structure and thus possibly conflicting energetics at interfaces between hybrid perovskites and charge transport layers in solar cells have been reported by the research community. In an attempt to unravel the origin of these variations and enable reliable device design, we demonstrate that donor-like surface states stemming from reduced lead (Pb 0 ) directly impact the energy level alignment at perovskite (CH 3 NH 3 PbI 3-x Cl x ) and molecular electron acceptor layer interfaces using photoelectron spectroscopy. When forming the interfaces, it is found that electron transfer from surface states to acceptor molecules occurs, leading to a strong decrease in the density of ionized surface states. As a consequence, for perovskite samples with low surface state density, the initial band bending at the pristine perovskite surface can be flattened upon interface formation. In contrast, for perovskites with a high surface state density, the Fermi level is strongly pinned at the conduction band edge, and only minor changes in surface band bending are observed upon acceptor deposition. Consequently, depending on the initial perovskite surface state density, very different interface energy level alignment situations (variations over 0.5 eV) are demonstrated and rationalized. Our findings help explain the rather dissimilar reported energy levels at interfaces with perovskites, refining our understanding of the operating principles in devices comprising this material.

Improving Frozen Precipitation Density Estimation in Land Surface Modeling

NASA Astrophysics Data System (ADS)

Sparrow, K.; Fall, G. M.

2017-12-01

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

Regulation of Kv2.1 K+ conductance by cell surface channel density

PubMed Central

Fox, Philip D.; Loftus, Rob J.; Tamkun, Michael M.

2013-01-01

The Kv2.1 voltage-gated K+ channel is found both freely diffusing over the plasma membrane and concentrated in micron-sized clusters localized to the soma, proximal dendrites and axon initial segment of hippocampal neurons. In transfected HEK cells, Kv2.1 channels within cluster microdomains are non-conducting. Using TIRF microscopy the number of GFP-tagged Kv2.1 channels on the HEK cell surface was compared to K+ channel conductance measured by whole-cell voltage-clamp of the same cell. This approach indicated that as channel density increases non-clustered channels cease conducting. At the highest density observed, only 4% of all channels were conducting. Mutant Kv2.1 channels that fail to cluster also possessed the non-conducting state with 17% conducting K+ at higher surface densities. The non-conducting state was specific to Kv2.1 as Kv1.4 was always conducting regardless of the cell-surface expression level. Anti-Kv2.1 immuno-fluorescence intensity, standardized to Kv2.1 surface density in transfected HEK cells, was used to determine the expression levels of endogenous Kv2.1 in cultured rat hippocampal neurons. Endogenous Kv2.1 levels were compared to the number of conducting channels determined by whole-cell voltage clamp. Only 13 and 27% of the endogenous Kv2.1 was conducting in neurons cultured for 14 and 20 days, respectively. Together these data indicate that the non-conducting state depends primarily on surface density as opposed to cluster location and that this non-conducting state also exists for native Kv2.1 found in cultured hippocampal neurons. This excess of Kv2.1 protein relative to K+ conductance further supports a non-conducting role for Kv2.1 in excitable tissues. PMID:23325261

Optical Coherence Tomography Identifies Lower Labial Salivary Gland Surface Density in Cystic Fibrosis

PubMed Central

Nowak, Jan K.; Grulkowski, Ireneusz; Karnowski, Karol; Wojtkowski, Maciej; Walkowiak, Jaroslaw

2015-01-01

The labial minor salivary glands (LSGs) are easily accessible mucus-secreting structures of the alimentary tract that may provide new information on the basis of gastrointestinal complications of cystic fibrosis (CF). It was shown that they are destructed in the course of cystic fibrosis. We employed wide-field, micrometer resolution in vivo optical coherence tomography to assess the surface density of LSGs in 18 patients with CF and 18 healthy subjects. The median LSGs’ surface densities in CF patients, and in the control group were 4.32 glands/cm2 and 6.58 glands/cm2, respectively (p = 0.006; Mann-Whitney U test). A lower LSG surface density is a previously unrecognized CF-related pathology of the alimentary tract. PMID:25622042

Critical CuI buffer layer surface density for organic molecular crystal orientation change

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

Ahn, Kwangseok; Kim, Jong Beom; Lee, Dong Ryeol, E-mail: drlee@ssu.ac.kr

We have determined the critical surface density of the CuI buffer layer inserted to change the preferred orientation of copper phthalocyanine (CuPc) crystals grown on the buffer layer. X-ray reflectivity measurements were performed to obtain the density profiles of the buffer layers and out-of-plane and 2D grazing-incidence X-ray diffraction measurements were performed to determine the preferred orientations of the molecular crystals. Remarkably, it was found that the preferred orientation of the CuPc film is completely changed from edge-on (1 0 0) to face-on (1 1 −2) by a CuI buffer layer with a very low surface density, so low thatmore » a large proportion of the substrate surface is bare.« less

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

NASA Technical Reports Server (NTRS)

Davis, Sanford S.

2005-01-01

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

Surface electrochemical properties of red mud (bauxite residue): zeta potential and surface charge density.

PubMed

Liu, Yanju; Naidu, Ravendra; Ming, Hui

2013-03-15

The surface electrochemical properties of red mud (bauxite residue) from different alumina refineries in Australia and China were studied by electrophoresis and measuring surface charge density obtained from acid/base potentiometric titrations. The electrophoretic properties were measured from zeta potentials obtained in the presence of 0.01 and 0.001 M KNO(3) over a wide pH range (3.5-10) by titration. The isoelectric point (IEP) values were found to vary from 6.35 to 8.70 for the red mud samples. Further investigation into the surface charge density of one sample (RRM) by acid/base potentiometric titration showed similar results for pH(PZC) with pH(IEP) obtained from electrokinetic measurements. The pH(IEP) determined from zeta potential measurements can be used as a characteristic property of red mud. The minerals contained in red mud contributed to the different values of pH(IEP) of samples obtained from different refineries. Different relationships of pH(IEP) with Al/Fe and Al/Si ratios (molar basis) were also found for different red mud samples. Copyright © 2012 Elsevier Inc. All rights reserved.

Variability in goethite surface site density: evidence from proton and carbonate sorption.

PubMed

Villalobos, Mario; Trotz, Maya A; Leckie, James O

2003-12-15

Goethite is a representative iron oxide in natural environments due to its abundance and thermodynamic stability and may be responsible for many surface-mediated processes, including ion retention and mobility in aqueous settings. A large variability in morphologies and specific surface areas of goethite crystals exists but little work has been done to compare surface reactivity between them. The present work offers experimental evidence for the existence of an inverse relationship between sorption capacity for protons and carbonate ions and specific surface area of goethite for three synthetic goethite preparations spanning surface area differences by a factor of 2. An explanation for this was found by assuming a variable reactive site density between preparations in direct relationship to their sorption capacity based on congruency of carbonate sorption computed on a per-site basis. Previous evidence of maximum sorption capacities supports this explanation, and site density ratios between the goethites studied here were obtained. Triple layer surface complexation modeling was successful in describing adsorption data for all goethite preparations using equal stoichiometries. A new formulation of standard state for activities of surface species based on a 1.0 mole fraction of sites on the solid allowed transformation of the conventional molar concentration-based affinity constants to values based on site occupancy. In this fashion, by applying the appropriate site density ratios, a single set of affinity constant values was found that described accurately the adsorption data for all preparations.

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

On the probability distribution function of the mass surface density of molecular clouds. I

NASA Astrophysics Data System (ADS)

Fischera, Jörg

2014-05-01

The probability distribution function (PDF) of the mass surface density is an essential characteristic of the structure of molecular clouds or the interstellar medium in general. Observations of the PDF of molecular clouds indicate a composition of a broad distribution around the maximum and a decreasing tail at high mass surface densities. The first component is attributed to the random distribution of gas which is modeled using a log-normal function while the second component is attributed to condensed structures modeled using a simple power-law. The aim of this paper is to provide an analytical model of the PDF of condensed structures which can be used by observers to extract information about the condensations. The condensed structures are considered to be either spheres or cylinders with a truncated radial density profile at cloud radius rcl. The assumed profile is of the form ρ(r) = ρc/ (1 + (r/r0)2)n/ 2 for arbitrary power n where ρc and r0 are the central density and the inner radius, respectively. An implicit function is obtained which either truncates (sphere) or has a pole (cylinder) at maximal mass surface density. The PDF of spherical condensations and the asymptotic PDF of cylinders in the limit of infinite overdensity ρc/ρ(rcl) flattens for steeper density profiles and has a power law asymptote at low and high mass surface densities and a well defined maximum. The power index of the asymptote Σ- γ of the logarithmic PDF (ΣP(Σ)) in the limit of high mass surface densities is given by γ = (n + 1)/(n - 1) - 1 (spheres) or by γ = n/ (n - 1) - 1 (cylinders in the limit of infinite overdensity). Appendices are available in electronic form at http://www.aanda.org

Investigation of Aerosol Surface Area Estimation from Number and Mass Concentration Measurements: Particle Density Effect

PubMed Central

Ku, Bon Ki; Evans, Douglas E.

2015-01-01

For nanoparticles with nonspherical morphologies, e.g., open agglomerates or fibrous particles, it is expected that the actual density of agglomerates may be significantly different from the bulk material density. It is further expected that using the material density may upset the relationship between surface area and mass when a method for estimating aerosol surface area from number and mass concentrations (referred to as “Maynard’s estimation method”) is used. Therefore, it is necessary to quantitatively investigate how much the Maynard’s estimation method depends on particle morphology and density. In this study, aerosol surface area estimated from number and mass concentration measurements was evaluated and compared with values from two reference methods: a method proposed by Lall and Friedlander for agglomerates and a mobility based method for compact nonspherical particles using well-defined polydisperse aerosols with known particle densities. Polydisperse silver aerosol particles were generated by an aerosol generation facility. Generated aerosols had a range of morphologies, count median diameters (CMD) between 25 and 50 nm, and geometric standard deviations (GSD) between 1.5 and 1.8. The surface area estimates from number and mass concentration measurements correlated well with the two reference values when gravimetric mass was used. The aerosol surface area estimates from the Maynard’s estimation method were comparable to the reference method for all particle morphologies within the surface area ratios of 3.31 and 0.19 for assumed GSDs 1.5 and 1.8, respectively, when the bulk material density of silver was used. The difference between the Maynard’s estimation method and surface area measured by the reference method for fractal-like agglomerates decreased from 79% to 23% when the measured effective particle density was used, while the difference for nearly spherical particles decreased from 30% to 24%. The results indicate that the use of

Current-voltage characteristics influenced by the nanochannel diameter and surface charge density in a fluidic field-effect-transistor.

PubMed

Singh, Kunwar Pal; Guo, Chunlei

2017-06-21

The nanochannel diameter and surface charge density have a significant impact on current-voltage characteristics in a nanofluidic transistor. We have simulated the effect of the channel diameter and surface charge density on current-voltage characteristics of a fluidic nanochannel with positive surface charge on its walls and a gate electrode on its surface. Anion depletion/enrichment leads to a decrease/increase in ion current with gate potential. The ion current tends to increase linearly with gate potential for narrow channels at high surface charge densities and narrow channels are more effective to control the ion current at high surface charge densities. The current-voltage characteristics are highly nonlinear for wide channels at low surface charge densities and they show different regions of current change with gate potential. The ion current decreases with gate potential after attaining a peak value for wide channels at low values of surface charge densities. At low surface charge densities, the ion current can be controlled by a narrow range of gate potentials for wide channels. The current change with source drain voltage shows ohmic, limiting and overlimiting regions.

Silane coupling agent bearing a photoremovable succinimidyl carbonate for patterning amines on glass and silicon surfaces with controlled surface densities.

PubMed

Nakayama, Hidekazu; Nakanishi, Jun; Shimizu, Takahiro; Yoshino, Yutaro; Iwai, Hideo; Kaneko, Shingo; Horiike, Yasuhiro; Yamaguchi, Kazuo

2010-03-01

Patterned immobilization of synthetic and biological ligands on material surfaces with controlled surface densities is important for various bioanalytical and cell biological purposes. This paper describes the synthesis, characterization, and application of a novel silane coupling agent bearing a photoremovable succinimidyl carbonate, which enables the photopatterning of various primary amines on glass and silicon surfaces. The silane coupling agent is 1-[5-methoxy-2-nitro-4-(3-trimethoxysilylpropyloxy)phenyl]ethyl N-succinimidyl carbonate. The distinct feature of this molecule is that it has a photocleavable 2-nitrobenzyl switch between a trimethoxysilyl group and a succinimidyl carbonate, each reactive to the hydroxy groups of inorganic oxides and primary amines. Based on this molecular design, the compound allows for the one-step introduction of succinimidyl carbonates onto the surface of glass and silicon, immobilization of primary amines, and region-selective and dose-dependent release of the amines by near-UV irradiation. Therefore, we were able to pattern amine ligands on the substrates in given surface densities and arbitrary geometries by controlling the doses and regions of photoirradiation. These features were verified by UV-vis spectroscopy, contact angle measurements, infrared (IR) spectroscopy, X-ray photoelectron spectroscopy (XPS), ellipsometry, and atomic force microscopy (AFM). The compound was applied to form a chemical density gradient of amino-biotin on a silicon substrate in a range of 0.87-0.12 chains/nm(2) by controlling photoirradiation under a standard fluorescence microscope. Furthermore, we also succeeded in forming a chemical density gradient at a lower surface density range (0.15-0.011 chains/nm(2)) on the substrate by diluting the feed amino-biotin with an inert control amine.

The evolution equation for the flame surface density in turbulent premixed combustion

NASA Technical Reports Server (NTRS)

Trouve, A.; Poinsot, T.

1992-01-01

One central ingredient in flamelet models for turbulent premixed combustion is the flame surface density. This quantity conveys most of the effects of the turbulence on the rate of energy release and is obtained via a modeled transport equation, called the Sigma-equation. Past theoretical work has produced a rigorous approach that leads to an exact, but unclosed, formulation for the turbulent Sigma-equation. In this exact Sigma-equation, it appears that the dynamical properties of the flame surface density are determined by a single parameter, namely the turbulent flame stretch. Unfortunately, the flame surface density and the turbulent flame stretch are not available from experiments and, in the absence of experimental data, little is known on the validity of the closure assumptions used in current flamelet models. Direct Numerical Simulation (DNS) is the obvious, complementary approach to get basic information on these fundamental quantities. Three-dimensional DNS of premixed flames in isotropic turbulent flow is used to estimate the different terms appearing in the Sigma-equation. A new methodology is proposed to provide the source and sink terms for the flame surface density, resolved both temporally and spatially throughout the turbulent flame brush. Using this methodology, the effects of the Lewis number on the rate of production of flame surface area are described in great detail and meaningful comparisons with flamelet models can be performed. The analysis reveals in particular the tendency of the models to overpredict flame surface dissipation as well as their inability to reproduce variations due to thermo-diffusive phenomena. Thanks to the detailed information produced by a DNS-based analysis, this type of comparison not only underscores the shortcomings of current models but also suggests ways to improve them.

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

NASA Astrophysics Data System (ADS)

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

2014-01-01

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

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

NASA Astrophysics Data System (ADS)

Hashimoto, Tetsuya; Goto, Tomotsugu; Momose, Rieko

2018-04-01

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

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

PubMed

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

2015-05-21

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

Isotopic tracing for calculating the surface density of arginine-glycine-aspartic acid-containing peptide on allogeneic bone.

PubMed

Hou, Xiao-bin; Hu, Yong-cheng; He, Jin-quan

2013-02-01

To investigate the feasibility of determining the surface density of arginine-glycine-aspartic acid (RGD) peptides grafted onto allogeneic bone by an isotopic tracing method involving labeling these peptides with (125) I, evaluating the impact of the input concentration of RGD peptides on surface density and establishing the correlation between surface density and their input concentration. A synthetic RGD-containing polypeptide (EPRGDNYR) was labeled with (125) I and its specific radioactivity calculated. Reactive solutions of RGD peptide with radioactive (125) I-RGD as probe with input concentrations of 0.01 mg/mL, 0.10 mg/mL, 0.50 mg/mL, 1.00 mg/mL, 2.00 mg/mL and 4.00 mg/mL were prepared. Using 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide as a cross-linking agent, reactions were induced by placing allogeneic bone fragments into reactive solutions of RGD peptide of different input concentrations. On completion of the reactions, the surface densities of RGD peptides grafted onto the allogeneic bone fragments were calculated by evaluating the radioactivity and surface areas of the bone fragments. The impact of input concentration of RGD peptides on surface density was measured and a curve constructed. Measurements by a radiodensity γ-counter showed that the RGD peptides had been labeled successfully with (125) I. The allogeneic bone fragments were radioactive after the reaction, demonstrating that the RGD peptides had been successfully grafted onto their surfaces. It was also found that with increasing input concentration, the surface density increased. It was concluded that the surface density of RGD peptides is quantitatively related to their input concentration. With increasing input concentration, the surface density gradually increases to saturation value. © 2013 Chinese Orthopaedic Association and Wiley Publishing Asia Pty Ltd.

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

PubMed

Ge, Zhenpeng; Wang, Yi

2017-04-20

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

Lung mass density analysis using deep neural network and lung ultrasound surface wave elastography.

PubMed

Zhou, Boran; Zhang, Xiaoming

2018-05-23

Lung mass density is directly associated with lung pathology. Computed Tomography (CT) evaluates lung pathology using the Hounsfield unit (HU) but not lung density directly. We have developed a lung ultrasound surface wave elastography (LUSWE) technique to measure the surface wave speed of superficial lung tissue. The objective of this study was to develop a method for analyzing lung mass density of superficial lung tissue using a deep neural network (DNN) and synthetic data of wave speed measurements with LUSWE. The synthetic training dataset of surface wave speed, excitation frequency, lung mass density, and viscoelasticity from LUSWE (788,000 in total) was used to train the DNN model. The DNN was composed of 3 hidden layers of 1024 neurons for each layer and trained for 10 epochs with a batch size of 4096 and a learning rate of 0.001 with three types of optimizers. The test dataset (4000) of wave speeds at three excitation frequencies (100, 150, and 200 Hz) and shear elasticity of superficial lung tissue was used to predict the lung density and evaluate its accuracy compared with predefined lung mass densities. This technique was then validated on a sponge phantom experiment. The obtained results showed that predictions matched well with test dataset (validation accuracy is 0.992) and experimental data in the sponge phantom experiment. This method may be useful to analyze lung mass density by using the DNN model together with the surface wave speed and lung stiffness measurements. Copyright © 2018 Elsevier B.V. All rights reserved.

The evolution equation for the flame surface density in turbulent premixed combustion

NASA Technical Reports Server (NTRS)

Trouve, Arnaud

1993-01-01

The mean reaction rate in flamelet models for turbulent premixed combustion depends on two basic quantities: a mean chemical rate, called the flamelet speed, and the flame surface density. Our previous work had been primarily focused on the problem of the structure and topology of turbulent premixed flames, and it was then determined that the flamelet speed, when space-averaged, is only weakly sensitive to the turbulent flow field. Consequently, the flame surface density is the key quantity that conveys most of the effects of the turbulence on the rate of energy release. In flamelet models, this quantity is obtained via a modeled transport equation called the Sigma-equation. Past theoretical work has produced a rigorous approach that leads to an exact but unclosed formulation for the turbulent Sigma-equation. In the exact Sigma-equation, it appears that the dynamical properties of the flame surface density are determined by a single parameter, namely the turbulent flame stretch. Unfortunately, the turbulent flame stretch as well as the flame surface density is not available from experiments, and, in the absence of experimental data, little is known on the validity of the closure assumptions used in current flamelet models. Direct Numerical Simulation (DNS) is the alternative approach to get basic information on these fundamental quantities. In the present work, three-dimensional DNS of premixed flames in isotropic turbulent flow is used to estimate the different terms appearing in the Sigma-equation. A new methodology is proposed to provide the source and sink terms for the flame surface density, resolved both temporally and spatially throughout the turbulent flame brush. Using this methodology, our objective is to extract the turbulent flame stretch from the DNS data base and then perform extensive comparisons with flamelet models. Thanks to the detailed information produced by the DNS-based analysis, it is expected that this type of comparison will not only

Minimizing antibody surface density on liposomes while sustaining cytokine-activated EC targeting.

PubMed

Almeda, Dariela; Wang, Biran; Auguste, Debra T

2015-02-01

Liposomes may be engineered to target inflamed endothelium by mimicking ligand-receptor interactions between leukocytes and cytokine-activated endothelial cells (ECs). The upregulation and assembly of vascular cell adhesion molecule-1 (VCAM1) and E-selectin on the cell membrane upon exposure to cytokines have shown potential for drug delivery vehicles to target sites of chronic endothelial inflammation, such as atherosclerosis and cancer. Herein, we characterized EC surfaces by measuring the E-selectin and VCAM1 surface densities and adhesion forces of aVCAM1 and aE-selectin to ECs. We quantified the antibody density, ratio, and diffusivity of liposomes to achieve significant binding and internalization. At 1 h, the 1:1 ratio of VCAM1:E-selectin antibodies was significantly higher than 1:0 and 0:1. Significant binding and uptake was achieved at aE-selectin densities as low as 400 molecules/μm(2). The highest levels of binding and uptake were achieved when using a 1:1 ratio of VCAM1:E-selectin antibodies at a density of 1000 molecules/μm(2); this density is 85% lower than previous reports. The binding and uptake of functionalized liposomes were reduced to levels comparable to IgG functionalized liposomes upon a 10-fold reduction in liposome membrane diffusivity. We conclude with a liposomal design that discriminates between healthy and inflamed endothelium while reducing antibody surface presentation. Copyright © 2014 Elsevier Ltd. All rights reserved.

Modeled Seasonal Variations of Firn Density Induced by Steady State Surface Air Temperature Cycle

NASA Technical Reports Server (NTRS)

Jun, Li; Zwally, H. Jay; Koblinsky, Chester J. (Technical Monitor)

2001-01-01

Seasonal variations of firn density in ice-sheet firn layers have been attributed to variations in deposition processes or other processes within the upper firn. A recent high-resolution (mm scale) density profile, measured along a 181 m core from Antarctica, showed small-scale density variations with a clear seasonal cycle that apparently was not-related to seasonal variations in deposition or known near-surface processes (Gerland and others 1999). A recent model of surface elevation changes (Zwally and Li, submitted) produced a seasonal variation in firn densification, and explained the seasonal surface elevation changes observed by satellite radar altimeters. In this study, we apply our 1-D time-dependent numerical model of firn densification that includes a temperature-dependent formulation of firn densification based on laboratory measurements of grain growth. The model is driven by a steady-state seasonal surface temperature and a constant accumulation rate appropriate for the measured Antarctic ice core. The modeled seasonal variations in firn density show that the layers of snow deposited during spring to mid-summer with the highest temperature history compress to the highest density, and the layers deposited during later summer to autumn with the lowest temperature history compress to the lowest density. The initial amplitude of the seasonal difference of about 0.13 reduces to about 0.09 in five years and asymptotically to 0.92 at depth, which is consistent with the core measurements.

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.

PubMed

Goldman, Nir; Aradi, Bálint; Lindsey, Rebecca K; Fried, Laurence E

2018-05-08

We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. We find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.

Polymer brush covalently attached to OH-functionalized mica surface via surface-initiated ATRP: control of grafting density and polymer chain length.

PubMed

Lego, Béatrice; François, Marion; Skene, W G; Giasson, Suzanne

2009-05-05

The controlled grafting density of poly(tert-butyl acrylate) was studied on OH-activated mica substrates via surface-initiated atom-transfer radical polymerization (ATRP). By properly adjusting parameters such as the immobilization reaction time and the concentration of an ATRP initiator, a wide range of initiator surface coverages and hence polymer densities on mica were possible. The covalently immobilized initiator successfully promoted the polymerization of tert-butyl acrylate on mica surfaces. The resulting polymer layer thickness was measured by AFM using a step-height method. Linear relationships of the polymer thickness with respect to the molecular weight of the free polymer and with respect to the monomer conversion were observed, suggesting that ATRP is well controlled and relatively densely end-grafted layers were obtained. The polymer grafting density controlled by adjusting the initiator surface coverage was confirmed by the polymer layer swelling capacity and film thickness measurements.

On the probability distribution function of the mass surface density of molecular clouds. II.

NASA Astrophysics Data System (ADS)

Fischera, Jörg

2014-11-01

The probability distribution function (PDF) of the mass surface density of molecular clouds provides essential information about the structure of molecular cloud gas and condensed structures out of which stars may form. In general, the PDF shows two basic components: a broad distribution around the maximum with resemblance to a log-normal function, and a tail at high mass surface densities attributed to turbulence and self-gravity. In a previous paper, the PDF of condensed structures has been analyzed and an analytical formula presented based on a truncated radial density profile, ρ(r) = ρc/ (1 + (r/r0)2)n/ 2 with central density ρc and inner radius r0, widely used in astrophysics as a generalization of physical density profiles. In this paper, the results are applied to analyze the PDF of self-gravitating, isothermal, pressurized, spherical (Bonnor-Ebert spheres) and cylindrical condensed structures with emphasis on the dependence of the PDF on the external pressure pext and on the overpressure q-1 = pc/pext, where pc is the central pressure. Apart from individual clouds, we also consider ensembles of spheres or cylinders, where effects caused by a variation of pressure ratio, a distribution of condensed cores within a turbulent gas, and (in case of cylinders) a distribution of inclination angles on the mean PDF are analyzed. The probability distribution of pressure ratios q-1 is assumed to be given by P(q-1) ∝ q-k1/ (1 + (q0/q)γ)(k1 + k2) /γ, where k1, γ, k2, and q0 are fixed parameters. The PDF of individual spheres with overpressures below ~100 is well represented by the PDF of a sphere with an analytical density profile with n = 3. At higher pressure ratios, the PDF at mass surface densities Σ ≪ Σ(0), where Σ(0) is the central mass surface density, asymptotically approaches the PDF of a sphere with n = 2. Consequently, the power-law asymptote at mass surface densities above the peak steepens from Psph(Σ) ∝ Σ-2 to Psph(Σ) ∝ Σ-3. The

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

PubMed

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

2017-11-01

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

Surface density of quasars in two high-latitude fields

NASA Technical Reports Server (NTRS)

Usher, P. D.; Green, R. F.; Huang, K. L.; Warnock, A., III

1983-01-01

Fourty-four objects selected for ultraviolet excess have been identified spectroscopically. The objects lie in two Palomar 1.2 m Schmidt fields in the north galactic polar cap, one of 7.7 sq deg centered on Kapteyn Selected Area 29, the other of 36 sq deg centered on SA 55. The objects are characterized by Color Classes (CC) 1A, 1, 1B, 1C, 2, and 3. Quasars comprise 75 percent of the CC 1A objects and 44 percent of the objects in the SA 29 field. Twelve quasars in the SA 29 field comprise a complete sample to B = 18.5 mag, and given an uncorrected surface density of 1.6 quasars/sq deg. This value is essentially that derived by Sandage (1969). Corrections are applied to account for the lack of high redshift quasars. An empirical correction is derived to account for lack of simultaneity in selection and photometry. A corrected lower limit to the surface density is estimated to be 1.85 quasars/sq deg to B = 18.5 mag.

Increasing binding density of yeast cells by control of surface charge with allylamine grafting to ion modified polymer surfaces.

PubMed

Tran, Clara T H; Kondyurin, Alexey; Chrzanowski, Wojciech; Bilek, Marcela M M; McKenzie, David R

2014-10-01

Plasma immersion ion implantation (PIII) treatment of polymers creates a biointerface capable of direct covalent immobilization of biomolecules. The immobilization of protein molecules is achieved by covalent bonds formed between embedded radicals on the treated surface and amino acid side chains and cells can be immobilized through cell-wall proteins. The attachment density of negatively charged entities on a PIII treated surface is inhibited by its negative surface charge at neutral pH. To reduce the negative charge of PIII treated surfaces in phosphate buffer (pH 7.4, 11mM), we develop an effective approach of grafting allylamine monomers onto the treated surface. The results reveal reactions between allylamine and radicals on the PIII treated surface. One of these triggers polymerization, increasing the number of amine groups grafted. As a consequence, the PIII treated polystyrene surface after allylamine exposure becomes more hydrophobic and less negatively charged in phosphate buffer. Using yeast cells as an example, we have shown a significant improvement (6-15 times) of cell density immobilized on the PIII treated surface after exposure to allylamine. Copyright © 2014 Elsevier B.V. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Method and apparatus for measuring surface density of explosive and inert dust in stratified layers

DOEpatents

Sapko, Michael J.; Perlee, Henry E.

1988-01-01

A method for determining the surface density of coal dust on top of rock dust or rock dust on top of coal dust is disclosed which comprises directing a light source at either a coal or rock dust layer overlaying a substratum of the other, detecting the amount of light reflected from the deposit, generating a signal from the reflected light which is converted into a normalized output (V), and calculating the surface density from the normalized output. The surface density S.sub.c of coal dust on top of rock dust is calculated according to the equation: S.sub.c =1/-a.sub.c ln(V) wherein a.sub.c is a constant for the coal dust particles, and the surface density S.sub.r of rock dust on top of coal dust is determined by the equation: ##EQU1## wherein a.sub.r is a constant based on the properties of the rock dust particles. An apparatus is also disclosed for carrying out the method of the present invention.

Anomalous low strain induced by surface charge in nanoporous gold with low relative density.

PubMed

Liu, Feng; Ye, Xing-Long; Jin, Hai-Jun

2017-07-26

The surface stress induced axial strain in a fiber-like solid is larger than its radical strain, and is also greater than the radical strain in similar-sized spherical solids. It is thus envisaged that the surface-induced macroscopic dimension change (i.e., actuation strain) in nanoporous gold (NPG) increases with decreasing relative density, or alternatively, with an increasing ratio between volumes of fiber-like ligaments and sphere-like nodes. In this study, electrochemical actuations of NPG with similar structure sizes, same (oxide-covered) surface state but different relative densities were characterized in situ in response to surface charging/discharging. We found that the actuation strain amplitude did not increase, but decreased dramatically with decreasing relative density of NPG, in contrast to the above prediction. The actuation strain decreased abruptly when the relative density of NPG was decreased to below 0.25, when the Au content in the AuAg precursor was below 20 at%. Further studies indicate that this anomalous behavior cannot be explained by potential- or size-dependences of the elasticity, the structure difference arising from different dealloying rates, or additional strain induced by the external load during dilatometry experiments. In NPG with low relative density, mutual movements of nano-ligaments may occur in the pore space and disconnected regions, which may compensate the local strain in ligaments and account for the anomalous low actuation strain in macroscopic NPG samples.

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

PubMed

Pennington, Robert S; Boothroyd, Chris B; Dunin-Borkowski, Rafal E

2015-12-01

Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both "thin-film" and "nanowire" specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements. Copyright © 2015 Elsevier B.V. All rights reserved.

Transition of Blast Furnace Slag from Silicate Based to Aluminate Based: Density and Surface Tension

NASA Astrophysics Data System (ADS)

Yan, Zhiming; Lv, Xuewei; Pang, Zhengde; Lv, Xueming; Bai, Chenguang

2018-03-01

The effects of the Al2O3 concentration and Al2O3/SiO2 ratio on the density and surface tension of molten aluminosilicate CaO-SiO2-Al2O3-9 mass pct MgO-1 mass pct TiO2 slag were investigated at temperatures from 1723 K to 1823 K (1450 °C to 1550 °C) using the Archimedean method and the maximum bubble pressure (MBP) technique, respectively. The mechanism of the changes in density and surface tension with composition was analyzed from the viewpoint of the degree of polymerization in the structure and the types of oxygen species in the melts. At a fixed CaO/SiO2 ratio of 1.20, the density decreased with increasing Al2O3 content up to 25 mass pct, subsequently increasing. Increasing the Al2O3/SiO2 ratio from 0.47 to 0.92 caused an increase in the density at a fixed CaO content, and the density decreased slightly when the Al2O3/SiO2 ratio was greater than 0.92. Based on the structural information, the density decreased when the Al2O3 content enhanced the network structure and increased when the (Q 2 + Q 3)/(Q 0 + Q 1) ratio and structural complexity decreased. The surface tension increased with increasing Al2O3 content and Al2O3/SiO2 ratio. On the one hand, the surface-active component of SiO2 decreased; on the other hand, the concentration of [AlO4]5- tetrahedra and metal cations that act as charge compensators increased at the melt surface. A model based on the anionic and cationic radii and the Butler equation was employed to predict the surface tension, and an iso-surface tension diagram was obtained at 1773 K (1500 °C).

Transition of Blast Furnace Slag from Silicate Based to Aluminate Based: Density and Surface Tension

NASA Astrophysics Data System (ADS)

Yan, Zhiming; Lv, Xuewei; Pang, Zhengde; Lv, Xueming; Bai, Chenguang

2018-06-01

The effects of the Al2O3 concentration and Al2O3/SiO2 ratio on the density and surface tension of molten aluminosilicate CaO-SiO2-Al2O3-9 mass pct MgO-1 mass pct TiO2 slag were investigated at temperatures from 1723 K to 1823 K (1450 °C to 1550 °C) using the Archimedean method and the maximum bubble pressure (MBP) technique, respectively. The mechanism of the changes in density and surface tension with composition was analyzed from the viewpoint of the degree of polymerization in the structure and the types of oxygen species in the melts. At a fixed CaO/SiO2 ratio of 1.20, the density decreased with increasing Al2O3 content up to 25 mass pct, subsequently increasing. Increasing the Al2O3/SiO2 ratio from 0.47 to 0.92 caused an increase in the density at a fixed CaO content, and the density decreased slightly when the Al2O3/SiO2 ratio was greater than 0.92. Based on the structural information, the density decreased when the Al2O3 content enhanced the network structure and increased when the ( Q 2 + Q 3)/( Q 0 + Q 1) ratio and structural complexity decreased. The surface tension increased with increasing Al2O3 content and Al2O3/SiO2 ratio. On the one hand, the surface-active component of SiO2 decreased; on the other hand, the concentration of [AlO4]5- tetrahedra and metal cations that act as charge compensators increased at the melt surface. A model based on the anionic and cationic radii and the Butler equation was employed to predict the surface tension, and an iso-surface tension diagram was obtained at 1773 K (1500 °C).

Effect of Reacting Surface Density on the Overall Graphite Oxidation Rate

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

Chang H. Oh; Eung Kim; Jong Lim

2009-05-01

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

The effects of oil-in-water nanoemulsion polyethylene glycol surface density on intracellular stability, pharmacokinetics, and biodistribution in tumor bearing mice.

PubMed

Hak, Sjoerd; Garaiova, Zuzana; Olsen, Linda Therese; Nilsen, Asbjørn Magne; de Lange Davies, Catharina

2015-04-01

Lipid-based nanoparticles are extensively studied for drug delivery. These nanoparticles are often surface-coated with polyethylene glycol (PEG) to improve their biodistribution. Until now, the effects of varying PEG surface density have been studied in a narrow and low range. Here, the effects of high and a broad range of PEG surface densities on the in vivo performance of lipid-based nanoparticles were studied. Oil-in-water nanoemulsions were prepared with PEG surface densities of 5-50 mol%. Confocal microscopy was used to assess intracellular disintegration in vitro. In vivo pharmacokinetics and biodistribution in tumor bearing mice were studied using a small animal optical imager. PEG surface density did not affect intracellular nanoemulsion stability. Surprisingly, circulation half-lives decreased with increasing PEG surface density. A plausible explanation was that nanoemulsion with high (50 mol%) PEG surface density activated the complement in a whole blood assay, whereas nanoemulsion with low (5 mol%) PEG density did not. In vivo, nanoemulsion with low PEG surface density was mostly confined to the tumor and organs of the mononuclear phagocyte system, whereas nanoemulsion with high PEG density accumulated throughout the mouse. Optimal PEG surface density of lipid-based nanoparticles for tumor targeting was found to be below 10 mol%.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Optoelectronically probing the density of nanowire surface trap states to the single state limit

NASA Astrophysics Data System (ADS)

Dan, Yaping

2015-02-01

Surface trap states play a dominant role in the optoelectronic properties of nanoscale devices. Understanding the surface trap states allows us to properly engineer the device surfaces for better performance. But characterization of surface trap states at nanoscale has been a formidable challenge using the traditional capacitive techniques. Here, we demonstrate a simple but powerful optoelectronic method to probe the density of nanowire surface trap states to the single state limit. In this method, we choose to tune the quasi-Fermi level across the bandgap of a silicon nanowire photoconductor, allowing for capture and emission of photogenerated charge carriers by surface trap states. The experimental data show that the energy density of nanowire surface trap states is in a range from 109 cm-2/eV at deep levels to 1012 cm-2/eV near the conduction band edge. This optoelectronic method allows us to conveniently probe trap states of ultra-scaled nano/quantum devices at extremely high precision.

Determination of the surface charge density and temperature dependence of purple membrane by electric force microscopy.

PubMed

Du, Huiwen; Li, Denghua; Wang, Yibing; Wang, Chenxuan; Zhang, Dongdong; Yang, Yan-lian; Wang, Chen

2013-08-29

We report here the measurement of the temperature-dependent surface charge density of purple membrane (PM) by using electrostatic force microscopy (EFM). The surface charge density was measured to be 3.4 × 10(5) e/cm(2) at room temperature and reaches the minimum at around 52 °C. The initial decrease of the surface charge density could be attributed to the reduced dipole alignment because of the thermally induced protein mobility in PM. The increase of charge density at higher temperature could be ascribed to the weakened interaction between proteins and the lipids, which leads to the exposure of the charged amino acids. This work could be a benefit to the direct assessment of the structural stability and electric properties of biological membranes at the nanoscale.

Global Distribution and Density of Constructed Impervious Surfaces.

PubMed

Elvidge, Christopher D; Tuttle, Benjamin T; Sutton, Paul C; Baugh, Kimberly E; Howard, Ara T; Milesi, Cristina; Bhaduri, Budhendra; Nemani, Ramakrishna

2007-09-21

We present the first global inventory of the spatial distribution and density ofconstructed impervious surface area (ISA). Examples of ISA include roads, parking lots,buildings, driveways, sidewalks and other manmade surfaces. While high spatialresolution is required to observe these features, the new product reports the estimateddensity of ISA on a one-km² grid based on two coarse resolution indicators of ISA - thebrightness of satellite observed nighttime lights and population count. The model wascalibrated using 30-meter resolution ISA of the USA from the U.S. Geological Survey.Nominally the product is for the years 2000-01 since both the nighttime lights andreference data are from those two years. We found that 1.05% of the United States landarea is impervious surface (83,337 km²) and 0.43 % of the world's land surface (579,703km²) is constructed impervious surface. China has more ISA than any other country(87,182 km²), but has only 67 m² of ISA per person, compared to 297 m² per person in theUSA. The distribution of ISA in the world's primary drainage basins indicates that watersheds damaged by ISA are primarily concentrated in the USA, Europe, Japan, China and India. The authors believe the next step for improving the product is to include reference ISA data from many more areas around the world.

Approximate solution for the electronic density profile at the surface of jellium

NASA Astrophysics Data System (ADS)

Schmickler, Wolfgang; Henderson, Douglas

1984-09-01

A simple family of trial functions for the electronic density at the surface of jellium, which accounts for Friedel oscillations and incorporates the Budd-Vannimenus theorem, is proposed. The free parameters are determined by energy minimization. Model calculations give good results for the work function and for the induced surface charge in the presence of an external field.

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

NASA Astrophysics Data System (ADS)

Hiemstra, Tjisse; Van Riemsdijk, Willem H.

2009-08-01

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

Power Spectral Density Specification and Analysis of Large Optical Surfaces

NASA Technical Reports Server (NTRS)

Sidick, Erkin

2009-01-01

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

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

PubMed

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

2016-11-01

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

Tuning surface grafting density of CeO2 nanocrystals with near- and supercritical solvent characteristics.

PubMed

Giroire, B; Slostowski, C; Marre, S; Aymonier, C; Aida, T; Hojo, D; Aoki, N; Takami, S; Adschiri, T

2016-01-21

In this work, the solvent effect on the synthesis of CeO2 nanocrystals synthesized in near- and supercritical alcohols is discussed. The materials prepared displayed a unique morphology of small nanocrystals (<10 nm) aggregated into larger nanospheres (∼100-200 nm). In such syntheses, alcohol molecules directly interact with the nanocrystal surface through alkoxide and carboxylate bondings. The grafting density was quantified from the weight loss measured using thermogravimetric analysis. A direct correlation between the grafting density and the alcohol chain length can be established. It was demonstrated that the shorter the alcohol chain length (i.e. methanol), the higher the surface coverage is. This trend is independent of the synthesis mode (batch or continuous). Additionally, an influence of the grafting density on the resulting nanocrystal size was established. It is suggested that the surface coverage has a high influence on the early stages of the nucleation and growth. Indeed, when high surface coverages are reached, all surface active sites are blocked, limiting the growth step and therefore leading to smaller particles. This effect was noticed with the materials prepared in the continuous mode where shorter reaction time was performed.

Ultralow energy ion beam surface modification of low density polyethylene.

PubMed

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

2005-12-01

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

Role of Surface Charge Density in Nanoparticle-templated Assembly of Bromovirus Protein Cages

PubMed Central

Daniel, Marie-Christine; Tsvetkova, Irina B.; Quinkert, Zachary T.; Murali, Ayaluru; De, Mrinmoy; Rotello, Vincent M.; Kao, C. Cheng; Dragnea, Bogdan

2010-01-01

Self-assembling icosahedral protein cages have potencially useful physical and chemical characteristics for a variety of nanotechnology applications, ranging from therapeutic or diagnostic vectors to building blocks for hierarchical materials. For application-specific functional control of protein cage assemblies, a deeper understanding of the interaction between the protein cage and its payload is necessary. Protein-cage encapsulated nanoparticles, with their well-defined surface chemistry, allow for systematic control over key parameters of encapsulation such as the surface charge, hydrophobicity, and size. Independent control over these variables allows experimental testing of different assembly mechanism models. Previous studies done with Brome mosaic virus capsids and negatively-charged gold nanoparticles indicated that the result of the self-assembly process depends on the diameter of the particle. However, in these experiments, the surface-ligand density was maintained at saturation levels, while the total charge and the radius of curvature remained coupled variables, making the interpretation of the observed dependence on the core size difficult. The current work furnishes evidence of a critical surface charge density for assembly through an analysis aimed at decoupling the surface charge the core size. PMID:20575505

Effect of Instrument Lubricants on the Surface Degree of Conversion and Crosslinking Density of Nanocomposites.

PubMed

de Paula, Felipe Costa; Valentin, Regis de Souza; Borges, Boniek Castillo Dutra; Medeiros, Maria Cristina Dos Santos; de Oliveira, Raiza Freitas; da Silva, Ademir Oliveira

2016-01-01

The surface degree of conversion and crosslink density of composites should not be affected by the use of instrument lubricants in order to provide long-lasting tooth restorations. This study aimed to analyze the effect of instrument lubricants on the degree of conversion and crosslink density of nanocomposites. Samples (N = 10) were fabricated according to the composites (Filtek Z350 XT, 3M ESPE, St. Paul, MN, USA; and IPS Empress Direct, Ivoclar Vivadent AG, Schaan, Liechtenstein and lubricants used (Adper Single Bond 2 and Scotchbond Multi-Purpose bonding agent adhesive systems, 3M ESPE; 70% ethanol, absolute ethanol, and no lubricant). Single composite increments were inserted into a Teflon mold using the same dental instrument. The composite surface was then modeled using a brush wiped with each adhesive system and a spatula wiped with each ethanol. The control group was fabricated with no additional modeling. The surface degree of conversion and crosslink density were measured by Fourier transform infrared spectroscopy and the hardness decrease test, respectively. Data were analyzed using two-way analysis of variance and the Tukey's test (p < 0.05). Filtek Z350 XT showed statistically similar degree of conversion regardless of the lubricant used, whereas the use of adhesive systems and 70% ethanol decreased the degree of conversion for IPS Empress Direct. Only Scotchbond Multi-Purpose bonding agent decreased crosslink density for Filtek Z350 XT, whereas both adhesive systems decreased crosslink density for IPS Empress Direct. Filtek Z350 XT appeared to be less sensitive to the effects of lubricants, and absolute ethanol did not affect the degree of conversion and crosslink density of the nanocomposites tested. Although the use of lubricants may be recommended to minimize the stickiness of dental instruments and composite resin, dentists should choose materials that do not have a negative effect on the surface properties of composites. Only the use of

Regulating the surface poly(ethylene glycol) density of polymeric nanoparticles and evaluating its role in drug delivery in vivo.

PubMed

Du, Xiao-Jiao; Wang, Ji-Long; Liu, Wei-Wei; Yang, Jin-Xian; Sun, Chun-Yang; Sun, Rong; Li, Hong-Jun; Shen, Song; Luo, Ying-Li; Ye, Xiao-Dong; Zhu, Yan-Hua; Yang, Xian-Zhu; Wang, Jun

2015-11-01

Poly(ethylene glycol) (PEG) is usually used to protect nanoparticles from rapid clearance in blood. The effects are highly dependent on the surface PEG density of nanoparticles. However, there lacks a detailed and informative study in PEG density and in vivo drug delivery due to the critical techniques to precisely control the surface PEG density when maintaining other nano-properties. Here, we regulated the polymeric nanoparticles' size and surface PEG density by incorporating poly(ε-caprolactone) (PCL) homopolymer into poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-PCL) and adjusting the mass ratio of PCL to PEG-PCL during the nanoparticles preparation. We further developed a library of polymeric nanoparticles with different but controllable sizes and surface PEG densities by changing the molecular weight of the PCL block in PEG-PCL and tuning the molar ratio of repeating units of PCL (CL) to that of PEG (EG). We thus obtained a group of nanoparticles with variable surface PEG densities but with other nano-properties identical, and investigated the effects of surface PEG densities on the biological behaviors of nanoparticles in mice. We found that, high surface PEG density made the nanoparticles resistant to absorption of serum protein and uptake by macrophages, leading to a greater accumulation of nanoparticles in tumor tissue, which recuperated the defects of decreased internalization by tumor cells, resulting in superior antitumor efficacy when carrying docetaxel. Copyright © 2015 Elsevier Ltd. All rights reserved.

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

PubMed Central

Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei; Perdew, John P.

2017-01-01

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret the surface energy from liquid metal measurements as the mean of the solid-state surface energies over these three lowest-index crystal faces. We compare experimental (and random phase approximation) reference values to those of a family of nonempirical semilocal density functionals, from the basic local density approximation (LDA) to our most advanced general purpose meta-generalized gradient approximation, strongly constrained and appropriately normed (SCAN). The closest agreement is achieved by the simplest density functional LDA, and by the most sophisticated one, SCAN+rVV10 (Vydrov–Van Voorhis 2010). The long-range van der Waals interaction, incorporated through rVV10, increases the surface energies by about 10%, and increases the work functions by about 3%. LDA works for metal surfaces through two known error cancellations. The Perdew–Burke–Ernzerhof generalized gradient approximation tends to underestimate both surface energies (by about 24%) and work functions (by about 4%), yielding the least-accurate results. The amount by which a functional underestimates these surface properties correlates with the extent to which it neglects van der Waals attraction at intermediate and long range. Qualitative arguments are given for the signs of the van der Waals contributions to the surface energy and work function. A standard expression for the work function in Kohn–Sham (KS) theory is shown to be valid in generalized KS theory. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment. PMID:29042509

Quasi-Lagrangian measurements of density surface fluctuations and power spectra in the stratosphere

NASA Technical Reports Server (NTRS)

Quinn, Elizabeth P.; Holzworth, Robert H.

1987-01-01

Pressure and temperature data from eight superpressure balloon flights at 26 km in the southern hemisphere stratosphere are analyzed. The balloons, which float on a constant density surface, travel steadily westward during summer and eastward during winter, as expected from local climatology. Two types of fluctuations are observed: neutral buoyancy oscillations (NBO) of around 4 min, and 0.1- to 1-hour oscillations that are characterized as small-amplitude density surface fluctuations. Lapse rates and densities are calculated and found to agree well with the expected values. Examples of wave damping and simultaneous fluctuation at two nearby balloons are presented. Spectral analysis is performed clearly showing the NBO and that the majority of the power is in the mesoscale range. Spectral slopes of power versus frequency are measured to be on the average -2.18 + or - 0.24 for pressure and -1.72 + or - 0.24 for temperature. These slopes are compared to the predictions of turbulence theories and the theory of a universal gravity wave spectrum.

High-density stretchable microelectrode arrays: An integrated technology platform for neural and muscular surface interfacing

NASA Astrophysics Data System (ADS)

Guo, Liang

2011-12-01

Numerous applications in neuroscience research and neural prosthetics, such as retinal prostheses, spinal-cord surface stimulation for prosthetics, electrocorticogram (ECoG) recording for epilepsy detection, etc., involve electrical interaction with soft excitable tissues using a surface stimulation and/or recording approach. These applications require an interface that is able to set up electrical communications with a high throughput between electronics and the excitable tissue and that can dynamically conform to the shape of the soft tissue. Being a compliant and biocompatible material with mechanical impedance close to that of soft tissues, polydimethylsiloxane (PDMS) offers excellent potential as the substrate material for such neural interfaces. However, fabrication of electrical functionalities on PDMS has long been very challenging. This thesis work has successfully overcome many challenges associated with PDMS-based microfabrication and achieved an integrated technology platform for PDMS-based stretchable microelectrode arrays (sMEAs). This platform features a set of technological advances: (1) we have fabricated uniform current density profile microelectrodes as small as 10 mum in diameter; (2) we have patterned high-resolution (feature as small as 10 mum), high-density (pitch as small as 20 mum) thin-film gold interconnects on PDMS substrate; (3) we have developed a multilayer wiring interconnect technology within the PDMS substrate to further boost the achievable integration density of such sMEA; and (4) we have invented a bonding technology---via-bonding---to facilitate high-resolution, high-density integration of the sMEA with integrated circuits (ICs) to form a compact implant. Taken together, this platform provides a high-resolution, high-density integrated system solution for neural and muscular surface interfacing. sMEAs of example designs are evaluated through in vitro and in vivo experimentations on their biocompatibility, surface conformability

Modulating the fixed charge density in silicon nitride films while monitoring the surface recombination velocity by photoluminescence imaging

NASA Astrophysics Data System (ADS)

Bazilchuk, Molly; Haug, Halvard; Marstein, Erik Stensrud

2015-04-01

Several important semiconductor devices such as solar cells and photodetectors may be fabricated based on surface inversion layer junctions induced by fixed charge in a dielectric layer. Inversion layer junctions can easily be fabricated by depositing layers with a high density of fixed charge on a semiconducting substrate. Increasing the fixed charge improves such devices; for instance, the efficiency of a solar cell can be substantially increased by reducing the surface recombination velocity, which is a function of the fixed charge density. Methods for increasing the charge density are therefore of interest. In this work, the fixed charge density in silicon nitride layers deposited by plasma enhanced chemical vapor deposition is increased to very high values above 1 × 1013 cm-2 after the application of an external voltage to a gate electrode. The effect of the fixed charge density on the surface recombination velocity was experimentally observed using the combination of capacitance-voltage characterization and photoluminescence imaging, showing a significant reduction in the surface recombination velocity for increasing charge density. The surface recombination velocity vs. charge density data was analyzed using a numerical device model, which indicated the presence of a sub-surface damage region formed during deposition of the layers. Finally, we have demonstrated that the aluminum electrodes used for charge injection may be chemically removed in phosphoric acid without loss of the underlying charge. The injected charge was shown to be stable for a prolonged time period, leading us to propose charge injection in silicon nitride films by application of soaking voltage as a viable method for fabricating inversion layer devices.

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Problems in determining the surface density of the Galactic disk

NASA Technical Reports Server (NTRS)

Statler, Thomas S.

1989-01-01

A new method is presented for determining the local surface density of the Galactic disk from distance and velocity measurements of stars toward the Galactic poles. The procedure is fully three-dimensional, approximating the Galactic potential by a potential of Staeckel form and using the analytic third integral to treat the tilt and the change of shape of the velocity ellipsoid consistently. Applying the procedure to artificial data superficially resembling the K dwarf sample of Kuijken and Gilmore (1988, 1989), it is shown that the current best estimates of local disk surface density are uncertain by at least 30 percent. Of this, about 25 percent is due to the size of the velocity sample, about 15 percent comes from uncertainties in the rotation curve and the solar galactocentric distance, and about 10 percent from ignorance of the shape of the velocity distribution above z = 1 kpc, the errors adding in quadrature. Increasing the sample size by a factor of 3 will reduce the error to 20 percent. To achieve 10 percent accuracy, observations will be needed along other lines of sight to constrain the shape of the velocity ellipsoid.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

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

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

Khanbabaee, B., E-mail: khanbabaee@physik.uni-siegen.de; Pietsch, U.; Facsko, S.

2014-10-20

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

Bonding of reusable surface insulation with low density silicone foams

NASA Technical Reports Server (NTRS)

Hiltz, A. A.; Hockridge, R. R.; Curtis, F. P.

1972-01-01

The development and evaluation of a reduced density, high reliable foamed bond strain isolation system for attaching reusable surface insulation to the space shuttle structure are reported. Included are data on virgin materials as well as on materials that received 100 cycles of exposure to 650 F for approximately 20 minutes per cycle. Room temperature vulcanizing silicon elastomers meet all the requirments for an adhesive bonding system.

The post-pinatubo evolution of stratospheric aerosol surface area density as inferred from SAGE 2

NASA Technical Reports Server (NTRS)

Poole, L. R.; Thomason, L. W.

1994-01-01

Following the eruption of Mount Pinatubo in June of 1991, the aerosol mass loading of the stratosphere increased from -1 Mt to approximately 30 Mt. This change in aerosol loading was responsible for numerous radiative and chemical changes observed within the stratosphere. As a result, the ability to quantify aerosol properties on a global basis during this period is important. Aerosol surface area density is a critical parameter in governing the rates of heterogeneous reactions, such as ClONO2 plus H2O yields HNO3 plus HOCl, which influence the stratospheric abundance of ozone. Following the eruption of Mt. Pinatubo, measurements by the Stratospheric Aerosol and Gas Experiment (SAGE 2) indicated that the stratospheric aerosol surface area density increased by as much as a factor of 100. Using SAGE 2 multi-wavelength aerosol extinction data, aerosol surface area density as well as mass are derived for the period following the eruption of Mt. Pinatubo through the present.

Measuring the binding stoichiometry of HIV-1 Gag to very-low-density oligonucleotide surfaces using surface plasmon resonance spectroscopy.

PubMed

Stephen, Andrew G; Datta, Siddhartha A K; Worthy, Karen M; Bindu, Lakshman; Fivash, Matthew J; Turner, Kevin B; Fabris, Daniele; Rein, Alan; Fisher, Robert J

2007-09-01

The interaction of the HIV Gag polyprotein with nucleic acid is a critical step in the assembly of viral particles. The Gag polyprotein is composed of the matrix (MA), capsid (CA), and nucleocapsid (NC) domains. The NC domain is required for nucleic acid interactions, and the CA domain is required for Gag-Gag interactions. Previously, we have investigated the binding of the NC protein to d(TG)(n) oligonucleotides using surface plasmon resonance (SPR) spectroscopy. We found a single NC protein is able to bind to more than one immobilized oligonucleotide, provided that the oligonucleotides are close enough together. As NC is believed to be the nucleic acid binding domain of Gag, we might expect Gag to show the same complex behavior. We wished to analyze the stoichiometry of Gag binding to oligonucleotides without this complication due to tertiary complex formation. We have therefore analyzed Gag binding to extremely low oligonucleotide density on SPR chips. Such low densities of oligonucleotides are difficult to accurately quantitate. We have determined by Fourier transform ion cyclotron (FTICR) mass spectrometry that four molecules of NC bind to d(TG)(10) (a 20-base oligonucleotide). We developed a method of calibrating low-density surfaces using NC calibration injections. Knowing the maximal response and the stoichiometry of binding, we can precisely determine the amount of oligonucleotide immobilized at these very-low-density surfaces (<1 Response Unit). Using this approach, we have measured the binding of Gag to d(TG)(10). Gag binds to a 20-mer with a stoichiometry of greater than 4. This suggests that once Gag is bound to the immobilized oligonucleotide, additional Gag molecules can bind to this complex.

Motor unit number estimation based on high-density surface electromyography decomposition.

PubMed

Peng, Yun; He, Jinbao; Yao, Bo; Li, Sheng; Zhou, Ping; Zhang, Yingchun

2016-09-01

To advance the motor unit number estimation (MUNE) technique using high density surface electromyography (EMG) decomposition. The K-means clustering convolution kernel compensation algorithm was employed to detect the single motor unit potentials (SMUPs) from high-density surface EMG recordings of the biceps brachii muscles in eight healthy subjects. Contraction forces were controlled at 10%, 20% and 30% of the maximal voluntary contraction (MVC). Achieved MUNE results and the representativeness of the SMUP pools were evaluated using a high-density weighted-average method. Mean numbers of motor units were estimated as 288±132, 155±87, 107±99 and 132±61 by using the developed new MUNE at 10%, 20%, 30% and 10-30% MVCs, respectively. Over 20 SMUPs were obtained at each contraction level, and the mean residual variances were lower than 10%. The new MUNE method allows a convenient and non-invasive collection of a large size of SMUP pool with great representativeness. It provides a useful tool for estimating the motor unit number of proximal muscles. The present new MUNE method successfully avoids the use of intramuscular electrodes or multiple electrical stimuli which is required in currently available MUNE techniques; as such the new MUNE method can minimize patient discomfort for MUNE tests. Copyright © 2016 International Federation of Clinical Neurophysiology. Published by Elsevier Ireland Ltd. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2011-05-01

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

Targeted Proteomics and Absolute Protein Quantification for the Construction of a Stoichiometric Host-Pathogen Surface Density Model*

PubMed Central

Sjöholm, Kristoffer; Kilsgård, Ola; Teleman, Johan; Happonen, Lotta; Malmström, Lars; Malmström, Johan

2017-01-01

Sepsis is a systemic immune response responsible for considerable morbidity and mortality. Molecular modeling of host-pathogen interactions in the disease state represents a promising strategy to define molecular events of importance for the transition from superficial to invasive infectious diseases. Here we used the Gram-positive bacterium Streptococcus pyogenes as a model system to establish a mass spectrometry based workflow for the construction of a stoichiometric surface density model between the S. pyogenes surface, the surface virulence factor M-protein, and adhered human blood plasma proteins. The workflow relies on stable isotope labeled reference peptides and selected reaction monitoring mass spectrometry analysis of a wild-type strain and an M-protein deficient mutant strain, to generate absolutely quantified protein stoichiometry ratios between S. pyogenes and interacting plasma proteins. The stoichiometry ratios in combination with a novel targeted mass spectrometry method to measure cell numbers enabled the construction of a stoichiometric surface density model using protein structures available from the protein data bank. The model outlines the topology and density of the host-pathogen protein interaction network on the S. pyogenes bacterial surface, revealing a dense and highly organized protein interaction network. Removal of the M-protein from S. pyogenes introduces a drastic change in the network topology, validated by electron microscopy. We propose that the stoichiometric surface density model of S. pyogenes in human blood plasma represents a scalable framework that can continuously be refined with the emergence of new results. Future integration of new results will improve the understanding of protein-protein interactions and their importance for bacterial virulence. Furthermore, we anticipate that the general properties of the developed workflow will facilitate the production of stoichiometric surface density models for other types of host

Targeted Proteomics and Absolute Protein Quantification for the Construction of a Stoichiometric Host-Pathogen Surface Density Model.

PubMed

Sjöholm, Kristoffer; Kilsgård, Ola; Teleman, Johan; Happonen, Lotta; Malmström, Lars; Malmström, Johan

2017-04-01

Sepsis is a systemic immune response responsible for considerable morbidity and mortality. Molecular modeling of host-pathogen interactions in the disease state represents a promising strategy to define molecular events of importance for the transition from superficial to invasive infectious diseases. Here we used the Gram-positive bacterium Streptococcus pyogenes as a model system to establish a mass spectrometry based workflow for the construction of a stoichiometric surface density model between the S. pyogenes surface, the surface virulence factor M-protein, and adhered human blood plasma proteins. The workflow relies on stable isotope labeled reference peptides and selected reaction monitoring mass spectrometry analysis of a wild-type strain and an M-protein deficient mutant strain, to generate absolutely quantified protein stoichiometry ratios between S. pyogenes and interacting plasma proteins. The stoichiometry ratios in combination with a novel targeted mass spectrometry method to measure cell numbers enabled the construction of a stoichiometric surface density model using protein structures available from the protein data bank. The model outlines the topology and density of the host-pathogen protein interaction network on the S. pyogenes bacterial surface, revealing a dense and highly organized protein interaction network. Removal of the M-protein from S. pyogenes introduces a drastic change in the network topology, validated by electron microscopy. We propose that the stoichiometric surface density model of S. pyogenes in human blood plasma represents a scalable framework that can continuously be refined with the emergence of new results. Future integration of new results will improve the understanding of protein-protein interactions and their importance for bacterial virulence. Furthermore, we anticipate that the general properties of the developed workflow will facilitate the production of stoichiometric surface density models for other types of host

GaAsSb bandgap, surface fermi level, and surface state density studied by photoreflectance modulation spectroscopy

NASA Astrophysics Data System (ADS)

Hwang, J. S.; Tsai, J. T.; Su, I. C.; Lin, H. C.; Lu, Y. T.; Chiu, P. C.; Chyi, J. I.

2012-05-01

The bandgap, surface Fermi level, and surface state density of a series of GaAs1-xSbx surface intrinsic-n+ structures with GaAs as substrate are determined for various Sb mole fractions x by the photoreflectance modulation spectroscopy. The dependence of the bandgap on the mole composition x is in good agreement with previous measurements as well as predictions calculated using the dielectric model of Van Vechten and Bergstresser in Phys. Rev. B 1, 3551 (1970). For a particular composition x, the surface Fermi level is always strongly pinned within the bandgap of GaAs1-xSbx and we find its variation with composition x is well described by a function EF = 0.70 - 0.192 x for 0 ≦ x ≦ 0.35, a result which is notably different from that reported by Chouaib et al. [Appl. Phys. Lett. 93, 041913 (2008)]. Our results suggest that the surface Fermi level is pinned at the midgap of GaAs and near the valence band of the GaSb.

Icephobicity and the effect of water condensation on the superhydrophobic low-density polyethylene surface

NASA Astrophysics Data System (ADS)

Yuan, Zhiqing; Wang, Menglei; Huang, Juan; Wang, Xian; Bin, Jiping; Peng, Chaoyi; Xing, Suli; Xiao, Jiayu; Zeng, Jingcheng; Xiao, Ximei; Fu, Xin; Gong, Huifang; Zhao, Dejian; Chen, Hong

2015-06-01

A superhydrophobic surface was obtained on a low-density polyethylene (LDPE) substrate using a facile method. The water contact angle and the sliding angle of the superhydrophobic LDPE surface were 155 ± 2° and 4°, respectively. The ice shear stress of the superhydrophobic LDPE surface was 2.08 times smaller than that of the flat LDPE surface. The superhydrophobic surface still showed excellent icephobicity and superhydrophobicity after undergoing a circulatory icing/deicing procedure five times. In addition, water condensation and its effect on the icephobicity of the as-prepared superhydrophobic surface were also studied.

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

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

Zhang, PengFei; Qiu, Aici; State Key Laboratory of Intense Pulse Radiation of Simulation and Effect, Northwest Institute of Nuclear Technology, Xi'an 710024

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 andmore » anode gap, and their evolution process under high current density. Experimental results indicate that evident current loss is not observed in the current density area at pulse leading edge, and peak when the surface current density reaches MA/cm. Analysis on electrode surface working conditions indicates that when the current leading edge is at 71.5% of the peak, the total evaporation of MITL cathode structure can be realized by energy deposition caused by ohmic heating. The electrode state changes, and diffusion conditions are reflected in the laser interferometer image. The MITL cathode area mainly exists in metal vapor form. The metal vapor density in the cathode central region is higher than the upper limit of laser penetration density (∼4 × 10{sup 21}/cm{sup 3}), with an expansion velocity of ∼0.96 km/s. The metal vapor density in the electrode outer area may lead to evident distortion of fringes, and its expansion velocity is faster than that in the center area (1.53 km/s).« less

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

NASA Astrophysics Data System (ADS)

McGaugh, Stacy S.

2016-01-01

The mass distribution of the Galactic disk is constructed from the terminal velocity curve and the mass discrepancy-acceleration relation. Mass models numerically quantifying the detailed surface density profiles are tabulated. For R0 = 8 kpc, the models have stellar mass 5 < M* < 6 × 1010 {M}⊙ , scale length 2.0 ≤ Rd ≤ 2.9 kpc, LSR circular velocity 222 ≤ Θ0 ≤ 233 {km} {{{s}}}-1, and solar circle stellar surface density 34 ≤ Σd(R0) ≤ 61 {M}⊙ {{pc}}-2. The present interarm location of the solar neighborhood may have a somewhat lower stellar surface density than average for the solar circle. The Milky Way appears to be a normal spiral galaxy that obeys scaling relations like the Tully-Fisher relation, the size-mass relation, and the disk maximality-surface brightness relation. The stellar disk is maximal, and the spiral arms are massive. The bumps and wiggles in the terminal velocity curve correspond to known spiral features (e.g., the Centaurus arm is a ˜50% overdensity). The rotation curve switches between positive and negative over scales of hundreds of parsecs. The rms amplitude {< {| {dV}/{dR}| }2> }1/2≈ 14 {km} {{{s}}}-1 {{kpc}}-1, implying that commonly neglected terms in the Jeans equations may be nonnegligible. The spherically averaged local dark matter density is ρ0,DM ≈ 0.009 {M}⊙ {{pc}}-3 (0.34 {GeV} {{cm}}-3). Adiabatic compression of the dark matter halo may help reconcile the Milky Way with the c-V200 relation expected in ΛCDM while also helping to mitigate the too-big-to-fail problem, but it remains difficult to reconcile the inner bulge/bar-dominated region with a cuspy halo. We note that NGC 3521 is a near twin to the Milky Way, having a similar luminosity, scale length, and rotation curve.

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

PubMed

Heinen, Silke; Weinhart, Marie

2017-03-07

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Surface density of accumulated electrons on walls in contact with a plasma

NASA Technical Reports Server (NTRS)

De, B. R.

1975-01-01

It is shown that the surface density of accumulated electrons on a wall in contact with a plasma can be expressed as a simple function of the Debye shielding distance in the plasma. The result may have applications to problems involving objects immersed in a space plasma.

The adsorption of NO, NH3, N2 on carbon surface: a density functional theory study.

PubMed

Wang, Jiayong; Yang, Mo; Deng, Debing; Qiu, Shuxia

2017-08-11

To explore the adsorption mechanism of NO, NH 3 , N 2 on a carbon surface, and the effect of basic and acidic functional groups, density functional theory was employed to investigate the interactions between these molecules and carbon surfaces. Molecular electrostatic potential, Mulliken population analyses, reduced density gradient, and Mayer bond order analyses were used to clarify the adsorption mechanism. The results indicate that van der Waals interactions are responsible for N 2 physisorption, and N 2 is the least likely to adsorb on a carbon surface. Modification of carbon materials to decorate basic or acidic functional groups could enhance the NH 3 physisorption because of hydrogen bonding or electrostatic interactions, however, NO physisorption on a carbon surface is poor. Zig-zag sites are more reactive than armchair sites when these gas molecules absorb on the edge sites of carbon surface. Graphical abstract NH 3 , N 2 , NO adsortion on carbon surface.

Borehole density on the surface of living Porites corals as an indicator of sedimentation in Hong Kong.

PubMed

Xie, James Y; Wong, Jane C Y; Dumont, Clement P; Goodkin, Nathalie; Qiu, Jian-Wen

2016-07-15

Borehole density on the surface of Porites has been used as an indicator of water quality in the Great Barrier Reef. We assessed the relationship between borehole density on Porites and eight water quality parameters across 26 sites in Hong Kong. We found that total borehole densities on the surface of Porites at 16 of the studied sites were high (>1000individualsm(-2)), with polychaetes being the dominant bioeroders. Sedimentation rate was correlated positively with total borehole density and polychaete borehole density, with the latter relationship having a substantially higher correlation of determination. None of the environmental factors used were significantly correlated with bivalve borehole density. These results provide a baseline for assessing future changes in coral bioerosion in Hong Kong. This present study also indicates that polychaete boreholes can be used as a bioindicator of sedimentation in the South China Sea region where polychaetes are numerically dominant bioeroders. Copyright © 2016 Elsevier Ltd. All rights reserved.

Influence of propellant choice on MPD arcjet cathode surface current density distribution

NASA Astrophysics Data System (ADS)

Sheshadri, T. S.

1989-10-01

The radial current density on an MPD arcjet cathode surface is theoretically investigated for five propellants. It is found that excessive current concentration at the upstream end of the cathode occurs in the case of hydrogen. This undesirable effect is traced to the higher electrical conductivity of hydrogen plasma.

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

PubMed

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

2015-03-01

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

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

PubMed

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

2017-02-15

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

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

NASA Astrophysics Data System (ADS)

Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.; Hennig, Richard G.

2014-02-01

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic nanocrystals and the SN2 reaction pathway. We find that solvation reduces the surface energies of the nanocrystals, especially for the semiconducting ones and increases the energy barrier of the SN2 reaction.

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

NASA Astrophysics Data System (ADS)

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

2012-12-01

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

Examination of Poststroke Alteration in Motor Unit Firing Behavior Using High-Density Surface EMG Decomposition.

PubMed

Li, Xiaoyan; Holobar, Ales; Gazzoni, Marco; Merletti, Roberto; Rymer, William Zev; Zhou, Ping

2015-05-01

Recent advances in high-density surface electromyogram (EMG) decomposition have made it a feasible task to discriminate single motor unit activity from surface EMG interference patterns, thus providing a noninvasive approach for examination of motor unit control properties. In the current study, we applied high-density surface EMG recording and decomposition techniques to assess motor unit firing behavior alterations poststroke. Surface EMG signals were collected using a 64-channel 2-D electrode array from the paretic and contralateral first dorsal interosseous (FDI) muscles of nine hemiparetic stroke subjects at different isometric discrete contraction levels between 2 to 10 N with a 2 N increment step. Motor unit firing rates were extracted through decomposition of the high-density surface EMG signals and compared between paretic and contralateral muscles. Across the nine tested subjects, paretic FDI muscles showed decreased motor unit firing rates compared with contralateral muscles at different contraction levels. Regression analysis indicated a linear relation between the mean motor unit firing rate and the muscle contraction level for both paretic and contralateral muscles (p < 0.001), with the former demonstrating a lower increment rate (0.32 pulses per second (pps)/N) compared with the latter (0.67 pps/N). The coefficient of variation (averaged over the contraction levels) of the motor unit firing rates for the paretic muscles (0.21 ± 0.012) was significantly higher than for the contralateral muscles (0.17 ± 0.014) (p < 0.05). This study provides direct evidence of motor unit firing behavior alterations poststroke using surface EMG, which can be an important factor contributing to hemiparetic muscle weakness.

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

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

Hughes, A. Meredith; Lieman-Sifry, Jesse; Flaherty, Kevin M.

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 diskmore » 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.« less

Radial Surface Density Profiles of Gas and Dust in the Debris Disk Around 49 Ceti

NASA Technical Reports Server (NTRS)

Hughes, A. Meredith; Lieman-Sifry, Jesse; Flaherty, Kevin M.; Daley, Cail M.; Roberge, Aki; Kospal, Agnes; Moor, Attila; Kamp, Inga; Wilner, David J.; Andrews, Sean M.;

The effect of skin moisture on the density distribution of OH and O close to the skin surface

NASA Astrophysics Data System (ADS)

Wu, F.; Li, J.; Liu, F.; Zhou, X.; Lu, X.

2018-03-01

OH radicals and O atoms are believed to be two of the most important reactive species in various biomedical applications of atmospheric pressure plasma jets. In this study, the effect of the skin moisture on the density distribution of OH and O close to the surface of the ex vivo pig skin is investigated by using laser-induced fluorescence technology. The skin moistures used in this study are 20%, 40%, 60%, and 80%, respectively. The experiment results indicate that, at a gas flow rate of 0.5 L/min, when the skin moisture is increased, the OH density close to the skin surface increases, while the O density decreases. On the other hand, when the gas flow rate is increased to 1 L/min, the OH density close to the skin surface is less sensitive with the moisture of the skin surface. Besides, when the skin moisture is 80%, the OH density increases with the increase in the concentration of H2O in the working gas and it reaches its maximum 7.9 × 1013 cm-3 when the concentration of H2O in the working gas is about 500 ppm. The OH density starts to decrease while the H2O concentration in the working gas keeps increasing. On the order hand, the O density shows a maximum 7.4 × 1014 cm-3 when the gas flow rate is 0.5 L/min with no O2 added and the skin moisture is 20%. But, when the gas flow rate is increased to about 1 to 2 L/min, the O density achieves its maximum when 0.5% of O2 is added to the working gas. The possible reasons for these observations are discussed.

Properties of cutoff corrugated surfaces for corrugated horn design. [corrugation shape and density effects on scattering

NASA Technical Reports Server (NTRS)

Mentzer, C. A.; Peters, L., Jr.

1974-01-01

Corrugated horns involve a junction between the corrugated surface and a conducting ground plane. Proper horn design requires an understanding of the electromagnetic properties of the corrugated surface and this junction. An integral equation solution has been used to study the influence of corrugation density and tooth thickness on the power loss, surface current, and the scattering from a ground plane/corrugated surface junction.

Molecular adsorption on metal surfaces with van der Waals density functionals

NASA Astrophysics Data System (ADS)

Li, Guo; Tamblyn, Isaac; Cooper, Valentino R.; Gao, Hong-Jun; Neaton, Jeffrey B.

2012-03-01

The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated using density functional theory (DFT) with the nonlocal van der Waals density functional (vdW-DF) and the semilocal Perdew-Burke-Ernzerhof functional. For BDA on Au(111), the inclusion of London dispersion interactions not only dramatically enhances the molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly alters the BDA binding geometry. For azobenzene on Ag(111), vdW-DFs produce superior adsorption energies compared to those obtained with other dispersion-corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF approach and serve as practical benchmarks for the investigation of molecules adsorbed on noble-metal surfaces.

Constraining Bulk Densities of Near-Earth Asteroid Surfaces from Radar Observations Using Laboratory Measurements of Permittivity

NASA Astrophysics Data System (ADS)

Hickson, D. C.; Boivin, A.; Daly, M. G.; Ghent, R. R.; Nolan, M. C.; Tait, K.; Cunje, A.; Tsai, C. A.

2017-12-01

Planetary radar is widely used to survey the Near-Earth Asteroid (NEA) population and can provide insight into target shapes, sizes, and spin states. The dual-polarization reflectivity is sensitive to surface roughness as well as material properties, specifically the real part of the complex permittivity, or dielectric constant. Knowledge of the behavior of the dielectric constant of asteroid regolith analogue material with environmental parameters can be used to inversely solve for such parameters, such as bulk density, from radar observations. In this study laboratory measurements of the complex permittivity of powdered aluminum oxide and dunite samples are performed in a low-pressure environment chamber using a coaxial transmission line from roughly 1 GHz to 8.5 GHz. The bulk densities of the samples are varied across the measurements by incrementally adding silica aerogel, a low-density material with a very low dielectric constant. This allows the alteration of the proportions of void space to solid particle grains to achieve microgravity-relevant porosities without significantly altering the dielectric properties of the powder sample. The data are then modeled using various electromagnetic mixing equations to characterize the change in dielectric constant with increasing volume fractions of void space (decreasing bulk density). Using spectral analogues as constraints on the composition of NEAs allows us to calculate the range in bulk densities in the near surface of NEAs that have been observed by planetary radar. Utilizing existing radar data from Arecibo Observatory we calculate the bulk density in the near-surface on (101955) Bennu, the target of NASA's OSIRIS-Rex mission, to be ρ = 1.27 ± 0.33 g cm-3 based on an average of the likely range in particle density and dielectric constant of the regolith material.

Influence of immobilized quaternary ammonium group surface density on antimicrobial efficacy and cytotoxicity.

PubMed

Cavallaro, Alex; Mierczynska, Agnieszka; Barton, Mary; Majewski, Peter; Vasilev, Krasimir

2016-01-01

Bacterial colonization of medical devices causes infections and is a significant problem in healthcare. The use of antibacterial coatings is considered as a potential solution to this problem and has attracted a great deal of attention. Using concentration density gradients of immobilized quaternary ammonium compounds it was demonstrated that a specific threshold of surface concentration is required to induce significant bacterial death. It was determined that this threshold was 4.18% NR4(+) bonded nitrogen with a surface potential of + 120.4 mV. Furthermore, it is shown for the first time that adhesion of constituents of the culture medium to the quaternary ammonium modified surface eliminated any cytotoxicity towards eukaryotic cells such as primary human fibroblasts. The implications of this type of surface fouling on the antimicrobial efficacy of surface coatings are also discussed.

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

PubMed

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

2017-01-27

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

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

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

USGS Publications Warehouse

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

2017-01-01

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

Modulating the activity of protein conjugated to gold nanoparticles by site-directed orientation and surface density of bound protein.

PubMed

Liu, Feng; Wang, Lei; Wang, Hongwei; Yuan, Lin; Li, Jingwen; Brash, John Law; Chen, Hong

2015-02-18

The key property of protein-nanoparticle conjugates is the bioactivity of the protein. The ability to accurately modulate the activity of protein on the nanoparticles at the interfaces is important in many applications. In the work reported here, modulation of the activity of protein-gold nanoparticle (AuNP) conjugates by specifically orienting the protein and by varying the surface density of the protein was investigated. Different orientations were achieved by introducing cysteine (Cys) residues at specific sites for binding to gold. We chose Escherichia coli inorganic pyrophosphatase (PPase) as a model protein and used site-directed mutagenesis to generate two mutant types (MTs) with a single Cys residue on the surface: MT1 with Cys near the active center and MT2 with Cys far from the active center. The relative activities of AuNP conjugates with wild type (WT), MT1, and MT2 were found to be 44.8%, 68.8%, and 91.2% of native PPase in aqueous solution. Site-directed orientation with the binding site far from the active center thus allowed almost complete preservation of the protein activity. The relative activity of WT and MT2 conjugates did not change with the surface density of the protein, while that of MT1 increased significantly with increasing surface density. These results demonstrate that site-directed orientation and surface density can both modulate the activity of proteins conjugated to AuNP and that orientation has a greater effect than density. Furthermore, increasing the surface density of the specifically oriented protein MT2, while having no significant effect on the specific activity of the protein, still allowed increased protein loading on the AuNP and thus increased the total protein activity. This is of great importance in the study on the interface of protein and nanoparticle and the applications for enzyme immobilization, drug delivery, and biocatalysis.

Near Surface Stoichiometry in UO 2 : A Density Functional Theory Study

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

Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.

2015-01-01

The mechanisms of oxygen stoichiometry variation in UO 2at 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 UO 2near 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 UO 2have 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 variationmore » 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 UO 2. 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 UO 2prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less

Near surface stoichiometry in UO 2: A density functional theory study

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

Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.

2015-08-01

The mechanisms of oxygen stoichiometry variation in UO 2 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 UO 2 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 UO 2 have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the nearmore » 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 UO 2. 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 UO 2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less

Enhancing of catalytic properties of vanadia via surface doping with phosphorus using atomic layer deposition

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

Strempel, Verena E.; Naumann d'Alnoncourt, Raoul, E-mail: r.naumann@bascat.tu-berlin.de; Löffler, Daniel

2016-01-15

Atomic layer deposition is mainly used to deposit thin films on flat substrates. Here, the authors deposit a submonolayer of phosphorus on V{sub 2}O{sub 5} in the form of catalyst powder. The goal is to prepare a model catalyst related to the vanadyl pyrophosphate catalyst (VO){sub 2}P{sub 2}O{sub 7} industrially used for the oxidation of n-butane to maleic anhydride. The oxidation state of vanadium in vanadyl pyrophosphate is 4+. In literature, it was shown that the surface of vanadyl pyrophosphate contains V{sup 5+} and is enriched in phosphorus under reaction conditions. On account of this, V{sub 2}O{sub 5} with themore » oxidation state of 5+ for vanadium partially covered with phosphorus can be regarded as a suitable model catalyst. The catalytic performance of the model catalyst prepared via atomic layer deposition was measured and compared to the performance of catalysts prepared via incipient wetness impregnation and the original V{sub 2}O{sub 5} substrate. It could be clearly shown that the dedicated deposition of phosphorus by atomic layer deposition enhances the catalytic performance of V{sub 2}O{sub 5} by suppression of total oxidation reactions, thereby increasing the selectivity to maleic anhydride.« less

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

The Mass Surface Density Distribution of a High-Mass Protocluster forming from an IRDC and GMC

NASA Astrophysics Data System (ADS)

Lim, Wanggi; Tan, Jonathan C.; Kainulainen, Jouni; Ma, Bo; Butler, Michael

2016-01-01

We study the probability distribution function (PDF) of mass surface densities of infrared dark cloud (IRDC) G028.36+00.07 and its surrounding giant molecular cloud (GMC). Such PDF analysis has the potential to probe the physical processes that are controlling cloud structure and star formation activity. The chosen IRDC is of particular interest since it has almost 100,000 solar masses within a radius of 8 parsecs, making it one of the most massive, dense molecular structures known and is thus a potential site for the formation of a high-mass, "super star cluster". We study mass surface densities in two ways. First, we use a combination of NIR, MIR and FIR extinction maps that are able to probe the bulk of the cloud structure that is not yet forming stars. This analysis also shows evidence for flattening of the IR extinction law as mass surface density increases, consistent with increasing grain size and/or growth of ice mantles. Second, we study the FIR and sub-mm dust continuum emission from the cloud, especially utlizing Herschel PACS and SPIRE images. We first subtract off the contribution of the foreground diffuse emission that contaminates these images. Next we examine the effects of background subtraction and choice of dust opacities on the derived mass surface density PDF. The final derived PDFs from both methods are compared, including also with other published studies of this cloud. The implications for theoretical models and simulations of cloud structure, including the role of turbulence and magnetic fields, are discussed.

Construction of high-energy-density supercapacitors from pine-cone-derived high-surface-area carbons.

PubMed

Karthikeyan, Kaliyappan; Amaresh, Samuthirapandiyan; Lee, Sol Nip; Sun, Xueliang; Aravindan, Vanchiappan; Lee, Young-Gi; Lee, Yun Sung

2014-05-01

Very high surface area activated carbons (AC) are synthesized from pine cone petals by a chemical activation process and subsequently evaluated as an electrode material for supercapacitor applications in a nonaqueous medium. The maximum specific surface area of ∼3950 m(2)  g(-1) is noted for the material treated with a 1:5 ratio of KOH to pine cone petals (PCC5), which is much higher than that reported for carbonaceous materials derived from various other biomass precursors. A symmetric supercapacitor is fabricated with PCC5 electrodes, and the results showed enhanced supercapacitive behavior with the highest energy density of ∼61 Wh kg(-1). Furthermore, outstanding cycling ability is evidenced for such a configuration, and ∼90 % of the initial specific capacitance after 20,000 cycles under harsh conditions was observed. This result revealed that the pine-cone-derived high-surface-area AC can be used effectively as a promising electrode material to construct high-energy-density supercapacitors. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

PubMed Central

Ollila, O. H. Samuli; Lamberg, Antti; Lehtivaara, Maria; Koivuniemi, Artturi; Vattulainen, Ilpo

2012-01-01

Lipid droplets play a central role in energy storage and metabolism on a cellular scale. Their core is comprised of hydrophobic lipids covered by a surface region consisting of amphiphilic lipids and proteins. For example, high and low density lipoproteins (HDL and LDL, respectively) are essentially lipid droplets surrounded by specific proteins, their main function being to transport cholesterol. Interfacial tension and surface pressure of these particles are of great interest because they are related to the shape and the stability of the droplets and to protein adsorption at the interface. Here we use coarse-grained molecular-dynamics simulations to consider a number of related issues by calculating the interfacial tension in protein-free lipid droplets, and in HDL and LDL particles mimicking physiological conditions. First, our results suggest that the curvature dependence of interfacial tension becomes significant for particles with a radius of ∼5 nm, when the area per molecule in the surface region is <1.4 nm2. Further, interfacial tensions in the used HDL and LDL models are essentially unaffected by single apo-proteins at the surface. Finally, interfacial tensions of lipoproteins are higher than in thermodynamically stable droplets, suggesting that HDL and LDL are kinetically trapped into a metastable state. PMID:22995496

Keratocyte density 3 months, 15 months, and 3 years after corneal surface ablation with mitomycin C.

PubMed

de Benito-Llopis, Laura; Cañadas, Pilar; Drake, Pilar; Hernández-Verdejo, José Luis; Teus, Miguel A

2012-01-01

To study the effects of surface ablation with mitomycin C (MMC) on keratocyte population. Prospective, nonrandomized, interventional, comparative case series. Thirty two eyes treated with surface ablation with 0.02% MMC were compared with nontreated eyes at Vissum Santa Hortensia, Madrid, Spain. Keratocyte density was measured with the Heidelberg Retina Tomograph II (Rostock Cornea Module) 3, 15, and 36 to 42 months after the surgery in the anterior, mid, and posterior stroma, and compared with control eyes. Three months postoperatively, we found a lower stromal bed density compared to controls (16 993 ± 8001 vs 29 660 ± 5904 cells/mm(3), P = .0001), while there was a significantly higher cell density in the mid (30 783 ± 9300 vs 18 505 ± 1996 cells/mm(3), P = .0001) and deep stroma (30 268 ± 8321 vs 18 438 ± 2139 cells/mm(3), P = .0001). Three years after the surgery, the cellularity in the stromal bed had not significantly changed from the 3-month follow-up, but the density in the mid (18 889 ± 3474 cells/mm(3)) and posterior stroma (18 992 ± 3402 cells/mm(3)) had decreased to show no difference from controls. The mean cell density between the anterior, mid, and posterior stroma was not significantly different from controls 15 months and 3 years after the surgery. Our study suggests that there is a reorganization of the stromal cell population soon after surface ablation with MMC, with a decrease in the stromal bed compensated initially with an increase in the mid and posterior stroma. Corneal cellularity tends to normalize over time, and 3 years postoperatively the mean cell density throughout the cornea seems to maintain normal values. Copyright © 2012 Elsevier Inc. All rights reserved.

Passive microwave sensing of soil moisture content: Soil bulk density and surface roughness

NASA Technical Reports Server (NTRS)

Wang, J. R.

1982-01-01

Microwave radiometric measurements over bare fields of different surface roughnesses were made at the frequencies of 1.4 GHz, 5 GHz, and 10.7 GHz to study the frequency dependence as well as the possible time variation of surface roughness. The presence of surface roughness was found to increase the brightness temperature of soils and reduce the slope of regression between brightness temperature and soil moisture content. The frequency dependence of the surface roughness effect was relatively weak when compared with that of the vegetation effect. Radiometric time series observation over a given field indicated that field surface roughness might gradually diminish with time, especially after a rainfall or irrigation. This time variation of surface roughness served to enhance the uncertainty in remote soil moisture estimate by microwave radiometry. Three years of radiometric measurements over a test site revealed a possible inconsistency in the soil bulk density determination, which turned out to be an important factor in the interpretation of radiometric data.

Image and in situ data integration to derive sawgrass density for surface flow modelling in the Everglades, Florida, USA

USGS Publications Warehouse

Jones, J.W.

2000-01-01

The US Geological Survey is building models of the Florida Everglades to be used in managing south Florida surface water flows for habitat restoration and maintenance. Because of the low gradients in the Everglades, vegetation structural characteristics are very important and greatly influence surface water flow and distribution. Vegetation density is being evaluated as an index of surface resistance to flow. Digital multispectral videography (DMSV) has been captured over several sites just before field collection of vegetation data. Linear regression has been used to establish a relationship between normalized difference vegetation index (NDVI) values computed from the DMSV and field-collected biomass and density estimates. Spatial analysis applied to the DMSV data indicates that thematic mapper (TM) resolution is at the limit required to capture land surface heterogeneity. The TM data collected close to the time of the DMSV will be used to derive a regional sawgrass density map.

Image and in situ data integration to derive sawgrass density for surface flow modelling in the Everglades, Florida, USA

USGS Publications Warehouse

Jones, J.W.

2001-01-01

The US Geological Survey is building models of the Florida Everglades to be used in managing south Florida surface water flows for habitat restoration and maintenance. Because of the low gradients in the Everglades, vegetation structural characteristics are very important and greatly influence surface water flow and distribution. Vegetation density is being evaluated as an index of surface resistance to flow. Digital multispectral videography (DMSV) has been captured over several sites just before field collection of vegetation data. Linear regression has been used to establish a relationship between normalized difference vegetation index (NDVI) values computed from the DMSV and field-collected biomass and density estimates. Spatial analysis applied to the DMSV data indicates that thematic mapper (TM) resolution is at the limit required to capture land surface heterogeneity. The TM data collected close to the time of the DMSV will be used to derive a regional sawgrass density map.

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

PubMed

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

2016-10-01

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

Occlusion of Sulfate-Based Diblock Copolymer Nanoparticles within Calcite: Effect of Varying the Surface Density of Anionic Stabilizer Chains.

PubMed

Ning, Yin; Fielding, Lee A; Ratcliffe, Liam P D; Wang, Yun-Wei; Meldrum, Fiona C; Armes, Steven P

2016-09-14

Polymerization-induced self-assembly (PISA) offers a highly versatile and efficient route to a wide range of organic nanoparticles. In this article, we demonstrate for the first time that poly(ammonium 2-sulfatoethyl methacrylate)-poly(benzyl methacrylate) [PSEM-PBzMA] diblock copolymer nanoparticles can be prepared with either a high or low PSEM stabilizer surface density using either RAFT dispersion polymerization in a 2:1 v/v ethanol/water mixture or RAFT aqueous emulsion polymerization, respectively. We then use these model nanoparticles to gain new insight into a key topic in materials chemistry: the occlusion of organic additives into inorganic crystals. Substantial differences are observed for the extent of occlusion of these two types of anionic nanoparticles into calcite (CaCO3), which serves as a suitable model host crystal. A low PSEM stabilizer surface density leads to uniform nanoparticle occlusion within calcite at up to 7.5% w/w (16% v/v), while minimal occlusion occurs when using nanoparticles with a high PSEM stabilizer surface density. This counter-intuitive observation suggests that an optimum anionic surface density is required for efficient occlusion, which provides a hitherto unexpected design rule for the incorporation of nanoparticles within crystals.

Examination of Post-stroke Alteration in Motor Unit Firing Behavior Using High Density Surface EMG Decomposition

PubMed Central

Li, Xiaoyan; Holobar, Aleš; Gazzoni, Marco; Merletti, Roberto; Rymer, William Z.; Zhou, Ping

2014-01-01

Recent advances in high density surface electromyogram (EMG) decomposition have made it a feasible task to discriminate single motor unit activity from surface EMG interference patterns, thus providing a noninvasive approach for examination of motor unit control properties. In the current study we applied high density surface EMG recording and decomposition techniques to assess motor unit firing behavior alterations post-stroke. Surface EMG signals were collected using a 64-channel 2-dimensional electrode array from the paretic and contralateral first dorsal interosseous (FDI) muscles of nine hemiparetic stroke subjects at different isometric discrete contraction levels between 2 N to 10 N with a 2 N increment step. Motor unit firing rates were extracted through decomposition of the high density surface EMG signals, and compared between paretic and contralateral muscles. Across the nine tested subjects, paretic FDI muscles showed decreased motor unit firing rates compared with contralateral muscles at different contraction levels. Regression analysis indicated a linear relation between the mean motor unit firing rate and the muscle contraction level for both paretic and contralateral muscles (p < 0.001), with the former demonstrating a lower increment rate (0.32 pulses per second (pps)/N) compared with the latter (0.67 pps/N). The coefficient of variation (CoV, averaged over the contraction levels) of the motor unit firing rates for the paretic muscles (0.21 ± 0.012) was significantly higher than for the contralateral muscles (0.17 ± 0.014) (p < 0.05). This study provides direct evidence of motor unit firing behavior alterations post-stroke using surface EMG, which can be an important factor contributing to hemiparetic muscle weakness. PMID:25389239

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

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

PubMed

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

2015-05-20

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

Surface Current Density Mapping for Identification of Gastric Slow Wave Propagation

PubMed Central

Bradshaw, L. A.; Cheng, L. K.; Richards, W. O.; Pullan, A. J.

2009-01-01

The magnetogastrogram records clinically relevant parameters of the electrical slow wave of the stomach noninvasively. Besides slow wave frequency, gastric slow wave propagation velocity is a potentially useful clinical indicator of the state of health of gastric tissue, but it is a difficult parameter to determine from noninvasive bioelectric or biomagnetic measurements. We present a method for computing the surface current density (SCD) from multichannel magnetogastrogram recordings that allows computation of the propagation velocity of the gastric slow wave. A moving dipole source model with hypothetical as well as realistic biomagnetometer parameters demonstrates that while a relatively sparse array of magnetometer sensors is sufficient to compute a single average propagation velocity, more detailed information about spatial variations in propagation velocity requires higher density magnetometer arrays. Finally, the method is validated with simultaneous MGG and serosal EMG measurements in a porcine subject. PMID:19403355

[Spatial variation characteristics of surface soil water content, bulk density and saturated hydraulic conductivity on Karst slopes].

PubMed

Zhang, Chuan; Chen, Hong-Song; Zhang, Wei; Nie, Yun-Peng; Ye, Ying-Ying; Wang, Ke-Lin

2014-06-01

Surface soil water-physical properties play a decisive role in the dynamics of deep soil water. Knowledge of their spatial variation is helpful in understanding the processes of rainfall infiltration and runoff generation, which will contribute to the reasonable utilization of soil water resources in mountainous areas. Based on a grid sampling scheme (10 m x 10 m) and geostatistical methods, this paper aimed to study the spatial variability of surface (0-10 cm) soil water content, soil bulk density and saturated hydraulic conductivity on a typical shrub slope (90 m x 120 m, projected length) in Karst area of northwest Guangxi, southwest China. The results showed that the surface soil water content, bulk density and saturated hydraulic conductivity had different spatial dependence and spatial structure. Sample variogram of the soil water content was fitted well by Gaussian models with the nugget effect, while soil bulk density and saturated hydraulic conductivity were fitted well by exponential models with the nugget effect. Variability of soil water content showed strong spatial dependence, while the soil bulk density and saturated hydraulic conductivity showed moderate spatial dependence. The spatial ranges of the soil water content and saturated hydraulic conductivity were small, while that of the soil bulk density was much bigger. In general, the soil water content increased with the increase of altitude while it was opposite for the soil bulk densi- ty. However, the soil saturated hydraulic conductivity had a random distribution of large amounts of small patches, showing high spatial heterogeneity. Soil water content negatively (P < 0.01) correlated with the bulk density and saturated hydraulic conductivity, while there was no significant correlation between the soil bulk density and saturated hydraulic conductivity.

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-01

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study.

PubMed

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-21

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C 12 E 8 ) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

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

PubMed

Domańska, Urszula; Królikowska, Marta; Walczak, Klaudia

2014-01-01

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

Influence of the Surface Functional Group Density on the Carbon-Nanotube-Induced α-Chymotrypsin Structure and Activity Alterations.

PubMed

Zhao, Xingchen; Hao, Fang; Lu, Dawei; Liu, Wei; Zhou, Qunfang; Jiang, Guibin

2015-08-26

Because of the special properties of carbon nanotubes (CNTs), their applications have been introduced to many fields. The biosafety of these emerging materials is of high concern concomitantly. Because CNTs may initially bind with proteins in biofluids before they exert biological effects, it is of great importance to understand how the target proteins interact with these exogenous nanomaterials. Here we investigated the interaction between α-chymotrypsin (α-ChT) and carboxylized multiwalled CNTs in a simulated biophysical environment utilizing the techniques of fluorescence, UV-vis, circular dichroism spectroscopy, ζ potential, atomic force microscopy, and bicinchoninic acid analysis. It was demonstrated that CNTs interacted with α-ChT through electrostatic forces, causing a decrement in the α-helix and an increment in the β-sheet content of the protein. The protein fluorescence was quenched in a static mode. The increase in the surface modification density of CNTs enhanced the protein absorption and decreased the enzymatic activity correspondingly. α-ChT activity inhibition induced by CNTs with low surface modification density exhibited noncompetitive characteristics; however, a competitive feature was observed when CNTs with high surface modification density interacted with the protein. An increase of the ionic strength in the reaction buffer may help to reduce the interaction between CNTs and α-ChT because the high ionic strength may favor the release of the protein from binding on a CNT surface modified with functional groups. Accordingly, the functionalization density on the CNT surface plays an important role in the regulation of their biological effects and is worthy of concern when new modified CNTs are developed.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

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

NASA Astrophysics Data System (ADS)

Rahmani, Farzin; Nouranian, Sasan; Mahdavi, Mina; Al-Ostaz, Ahmed

2016-11-01

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.

Partitioning of organic carbon among density fractions in surface sediments of Fiordland, New Zealand

NASA Astrophysics Data System (ADS)

Cui, Xingqian; Bianchi, Thomas S.; Hutchings, Jack A.; Savage, Candida; Curtis, Jason H.

2016-03-01

Transport of particles plays a major role in redistributing organic carbon (OC) along coastal regions. In particular, the global importance of fjords as sites of carbon burial has recently been shown to be even more important than previously thought. In this study, we used six surface sediments from Fiordland, New Zealand, to investigate the transport of particles and OC based on density fractionation. Bulk, biomarker, and principle component analysis were applied to density fractions with ranges of <1.6, 1.6-2.0, 2.0-2.5, and >2.5 g cm-3. Our results found various patterns of OC partitioning at different locations along fjords, likely due to selective transport of higher density but smaller size particles along fjord head-to-mouth transects. We also found preferential leaching of certain biomarkers (e.g., lignin) over others (e.g., fatty acids) during the density fractionation procedure, which altered lignin-based degradation indices. Finally, our results indicated various patterns of OC partitioning on density fractions among different coastal systems. We further propose that a combination of particle size-density fractionation is needed to better understand transport and distribution of particles and OC.

Positive Feedback Loops for Factor V and Factor VII Activation Supply Sensitivity to Local Surface Tissue Factor Density During Blood Coagulation

PubMed Central

Balandina, A.N.; Shibeko, A.M.; Kireev, D.A.; Novikova, A.A.; Shmirev, I.I.; Panteleev, M.A.; Ataullakhanov, F.I.

2011-01-01

Blood coagulation is triggered not only by surface tissue factor (TF) density but also by surface TF distribution. We investigated recognition of surface TF distribution patterns during blood coagulation and identified the underlying molecular mechanisms. For these investigations, we employed 1), an in vitro reaction-diffusion experimental model of coagulation; and 2), numerical simulations using a mathematical model of coagulation in a three-dimensional space. When TF was uniformly immobilized over the activating surface, the clotting initiation time in normal plasma increased from 4 min to >120 min, with a decrease in TF density from 100 to 0.7 pmol/m2. In contrast, surface-immobilized fibroblasts initiated clotting within 3–7 min, independently of fibroblast quantity and despite a change in average surface TF density from 0.5 to 130 pmol/m2. Experiments using factor V-, VII-, and VIII-deficient plasma and computer simulations demonstrated that different responses to these two TF distributions are caused by two positive feedback loops in the blood coagulation network: activation of the TF–VII complex by factor Xa, and activation of factor V by thrombin. This finding suggests a new role for these reactions: to supply sensitivity to local TF density during blood coagulation. PMID:22004734

Near-surface Density Currents Observed in the Southeast Pacific Stratocumulus-topped Marine Boundary Layer

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

Wilbanks, Matt C.; Yuter, S. E.; de Szoeke, S.

2015-09-01

Density currents (i.e. cold pools or outflows) beneath marine stratocumulus clouds are characterized using a 30-d data set of ship-based observations obtained during the 2008 Variability of American Monsoon Systems (VAMOS) Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx) in the southeast Pacific. An objective method identifies 71 density current fronts using an air density criterion and isolates each density current’s core (peak density) and tail (dissipating) zone. Compared to front and core zones, most density current tails exhibited weaker density gradients and wind anomalies elongated about the axis of the mean wind. The mean cloud-level advection relative to the surface layer windmore » (1.9 m s-1) nearly matches the mean density current propagation speed (1.8 m s-1). The similarity in speeds allows drizzle cells to deposit tails in their wakes. Based on high-resolution scanning Doppler lidar data, prefrontal updrafts had a mean intensity of 0.91 m s-1, reached an average altitude of 800 m, and were often surmounted by low-lying shelf clouds not connected to the overlying stratocumulus cloud. Nearly 90% of density currents were identified when C-band radar estimated 30-km diameter areal average rain rates exceeded 1 mm d-1. Rather than peaking when rain rates are highest overnight, density current occurrence peaks between 0600 and 0800 local solar time when enhanced local drizzle co-occurs with shallow subcloud dry and stable layers. The dry layers may contribute to density current formation by enhancing subcloud evaporation of drizzle. Density currents preferentially occur in regions of open cells but also occur in regions of closed cells.« less

Probing Intrawire, Interwire, and Diameter-Dependent Variations in Silicon Nanowire Surface Trap Density with Pump-Probe Microscopy.

PubMed

Cating, Emma E M; Pinion, Christopher W; Christesen, Joseph D; Christie, Caleb A; Grumstrup, Erik M; Cahoon, James F; Papanikolas, John M

2017-10-11

Surface trap density in silicon nanowires (NWs) plays a key role in the performance of many semiconductor NW-based devices. We use pump-probe microscopy to characterize the surface recombination dynamics on a point-by-point basis in 301 silicon NWs grown using the vapor-liquid-solid (VLS) method. The surface recombination velocity (S), a metric of the surface quality that is directly proportional to trap density, is determined by the relationship S = d/4τ from measurements of the recombination lifetime (τ) and NW diameter (d) at distinct spatial locations in individual NWs. We find that S varies by as much as 2 orders of magnitude between NWs grown at the same time but varies only by a factor of 2 or three within an individual NW. Although we find that, as expected, smaller-diameter NWs exhibit shorter τ, we also find that smaller wires exhibit higher values of S; this indicates that τ is shorter both because of the geometrical effect of smaller d and because of a poorer quality surface. These results highlight the need to consider interwire heterogeneity as well as diameter-dependent surface effects when fabricating NW-based devices.

K-SPAN: A lexical database of Korean surface phonetic forms and phonological neighborhood density statistics.

PubMed

Holliday, Jeffrey J; Turnbull, Rory; Eychenne, Julien

2017-10-01

This article presents K-SPAN (Korean Surface Phonetics and Neighborhoods), a database of surface phonetic forms and several measures of phonological neighborhood density for 63,836 Korean words. Currently publicly available Korean corpora are limited by the fact that they only provide orthographic representations in Hangeul, which is problematic since phonetic forms in Korean cannot be reliably predicted from orthographic forms. We describe the method used to derive the surface phonetic forms from a publicly available orthographic corpus of Korean, and report on several statistics calculated using this database; namely, segment unigram frequencies, which are compared to previously reported results, along with segment-based and syllable-based neighborhood density statistics for three types of representation: an "orthographic" form, which is a quasi-phonological representation, a "conservative" form, which maintains all known contrasts, and a "modern" form, which represents the pronunciation of contemporary Seoul Korean. These representations are rendered in an ASCII-encoded scheme, which allows users to query the corpus without having to read Korean orthography, and permits the calculation of a wide range of phonological measures.

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

NASA Astrophysics Data System (ADS)

Yang, Xiuli; Fang, Qing; Ouyang, Hui

2018-04-01

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

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

NASA Astrophysics Data System (ADS)

Yang, Xiuli; Fang, Qing; Ouyang, Hui

2018-06-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

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

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

2011-02-15

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

A density functional theory for association of fluid molecules with a functionalized surface: fluid-wall single and double bonding.

PubMed

Haghmoradi, Amin; Wang, Le; Chapman, Walter G

2017-02-01

In this manuscript we extend Wertheim's two-density formalism beyond its first order to model a system of fluid molecules with a single association site close to a planar hard wall with association sites on its surface in a density functional theory framework. The association sites of the fluid molecules are small enough that they can form only one bond, while the wall association sites are large enough to bond with more than one fluid molecule. The effects of temperature and of bulk fluid and wall site densities on the fluid density profile, extent of association, and competition between single and double bonding of fluid segments at the wall sites versus distance from the wall are presented. The theory predictions are compared with new Monte Carlo simulation results and they are in good agreement. The theory captures the surface coverage over wide ranges of temperature and bulk density by introducing the effect of steric hindrance in fluid association at a wall site.

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

PubMed

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

2015-02-07

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

Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study.

PubMed

Liu, Liuxie; Li, Kai; Chen, Xiao; Liang, Xiaoqin; Zheng, Yan; Li, Laicai

2018-03-29

The adsorption of 20 amino acids (AAs) on the (101) surface of anatase titanium dioxide (TiO 2 ) has been investigated under the scheme of density functional theory. Through the analysis of adsorption geometries, amino group and side chains of AAs have been identified as the major side to adsorb on TiO 2 , while the carboxyl group prefers to stay outside to avoid the repulsion between negatively charged oxygen from TiO 2 and AAs. On the surface, two-coordinated oxygen is the major site to stabilize AAs through O-H interactions. The above conclusion does not change when it is in the aqueous solution based on the calculations with AAs surrounded by explicit water molecules. The above knowledge is helpful in predicting how AAs and even peptides adsorb on inorganic materials. Graphical abstract The adsorption of 20 amino acids (AAs) on the (101) surface of anatase titanium dioxide (TiO 2 ) has been investigated under the scheme of density functional theory.

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

NASA Astrophysics Data System (ADS)

Torii, S.; Yuasa, K.

2004-10-01

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

Quantifying the pattern of microbial cell dispersion, density and clustering on surfaces of differing chemistries and topographies using multifractal analysis.

PubMed

Wickens, David; Lynch, Stephen; West, Glen; Kelly, Peter; Verran, Joanna; Whitehead, Kathryn A

2014-09-01

The effects of surface topography on bacterial distribution across a surface are of extreme importance when designing novel, hygienic or antimicrobial surface coatings. The majority of methods that are deployed to describe the pattern of cell dispersion, density and clustering across surfaces are currently qualitative. This paper presents a novel application of multifractal analysis to quantitatively measure these factors using medically relevant microorganisms (Staphylococcus aureus or Staphylococcus epidermidis). Surfaces (medical grade 316 stainless steel) and coatings (Ti-ZrN, Ti-ZrN/6.0%Ag, Ti-ZrN/15.6%Ag, TiZrN/24.7%Ag) were used in microbiological retention assays. Results demonstrated that S. aureus displayed a more heterogeneous cell dispersion (∆αAS<1) whilst the dispersion of S. epidermidis was more symmetric and homogeneous (∆αAS≥1). Further, although the surface topography and chemistry had an effect on cell dispersion, density and clustering, the type of bonding that occurred at the surface interface was also important. Both types of cells were influenced by both surface topographical and chemical effects; however, S. aureus was influenced marginally more by surface chemistry whilst S. epidermidis cells was influenced marginally more by surface topography. Thus, this effect was bacterially species specific. The results demonstrate that multifractal analysis is a method that can be used to quantitatively analyse the cell dispersion, density and clustering of retained microorganisms on surfaces. Using quantitative descriptors has the potential to aid the understanding the effect of surface properties on the production of hygienic and antimicrobial coatings. Copyright © 2014 Elsevier B.V. All rights reserved.

Investigation of atomic oxygen-surface interactions related to measurements with dual air density explorer satellites

NASA Technical Reports Server (NTRS)

Wood, B. J.; Ablow, C. M.; Wise, H.

1973-01-01

For a number of candidate materials of construction for the dual air density explorer satellites the rate of oxygen atom loss by adsorption, surface reaction, and recombination was determined as a function of surface and temperature. Plain aluminum and anodized aluminum surfaces exhibit a collisional atom loss probability alpha .01 in the temperature range 140 - 360 K, and an initial sticking probability. For SiO coated aluminum in the same temperature range, alpha .001 and So .001. Atom-loss on gold is relatively rapid alpha .01. The So for gold varies between 0.25 and unity in the temperature range 360 - 140 K.

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

PubMed

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

2017-10-15

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

Quantification of ligand density and stoichiometry on the surface of liposomes using single-molecule fluorescence imaging.

PubMed

Belfiore, Lisa; Spenkelink, Lisanne M; Ranson, Marie; van Oijen, Antoine M; Vine, Kara L

2018-05-28

Despite the longstanding existence of liposome technology in drug delivery applications, there have been no ligand-directed liposome formulations approved for clinical use to date. This lack of translation is due to several factors, one of which is the absence of molecular tools for the robust quantification of ligand density on the surface of liposomes. We report here for the first time the quantification of proteins attached to the surface of small unilamellar liposomes using single-molecule fluorescence imaging. Liposomes were surface-functionalized with fluorescently labeled human proteins previously validated to target the cancer cell surface biomarkers plasminogen activator inhibitor-2 (PAI-2) and trastuzumab (TZ, Herceptin®). These protein-conjugated liposomes were visualized using a custom-built wide-field fluorescence microscope with single-molecule sensitivity. By counting the photobleaching steps of the fluorescently labeled proteins, we calculated the number of attached proteins per liposome, which was 11 ± 4 proteins for single-ligand liposomes. Imaging of dual-ligand liposomes revealed stoichiometries of the two attached proteins in accordance with the molar ratios of protein added during preparation. Preparation of PAI-2/TZ dual-ligand liposomes via two different methods revealed that the post-insertion method generated liposomes with a more equal representation of the two differently sized proteins, demonstrating the ability of this preparation method to enable better control of liposome protein densities. We conclude that the single-molecule imaging method presented here is an accurate and reliable quantification tool for determining ligand density and stoichiometry on the surface of liposomes. This method has the potential to allow for comprehensive characterization of novel ligand-directed liposomes that should facilitate the translation of these nanotherapies through to the clinic. Copyright © 2018 Elsevier B.V. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Healing of Fatigue Crack by High-Density Electropulsing in Austenitic Stainless Steel Treated with the Surface-Activated Pre-Coating

PubMed Central

Hosoi, Atsushi; Kishi, Tomoya; Ju, Yang

2013-01-01

A technique to heal a fatigue crack in austenitic stainless steel SUS316 by applying a controlled, high-density pulsed current was developed. A surface-activated pre-coating (SAPC), which eliminates the oxide layer and coats a Ni film on the crack surface, was used to improve the adhesion between crack surfaces. Cracks were observed by scanning electron microscopy before and after the application of high-density electropulsing. To evaluate the healing effect of the SAPC during crack propagation, fatigue tests were conducted under a constant stress intensity factor. The fatigue crack treated with the SAPC was found to be effectively healed as a result of electropulsing, and also showed a slower rate of crack propagation. PMID:28788327

Experimental power spectral density analysis for mid- to high-spatial frequency surface error control.

PubMed

Hoyo, Javier Del; Choi, Heejoo; Burge, James H; Kim, Geon-Hee; Kim, Dae Wook

2017-06-20

The control of surface errors as a function of spatial frequency is critical during the fabrication of modern optical systems. A large-scale surface figure error is controlled by a guided removal process, such as computer-controlled optical surfacing. Smaller-scale surface errors are controlled by polishing process parameters. Surface errors of only a few millimeters may degrade the performance of an optical system, causing background noise from scattered light and reducing imaging contrast for large optical systems. Conventionally, the microsurface roughness is often given by the root mean square at a high spatial frequency range, with errors within a 0.5×0.5  mm local surface map with 500×500 pixels. This surface specification is not adequate to fully describe the characteristics for advanced optical systems. The process for controlling and minimizing mid- to high-spatial frequency surface errors with periods of up to ∼2-3  mm was investigated for many optical fabrication conditions using the measured surface power spectral density (PSD) of a finished Zerodur optical surface. Then, the surface PSD was systematically related to various fabrication process parameters, such as the grinding methods, polishing interface materials, and polishing compounds. The retraceable experimental polishing conditions and processes used to produce an optimal optical surface PSD are presented.

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

PubMed

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

2014-09-03

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

Low-mode internal tides and balanced dynamics disentanglement in altimetric observations: Synergy with surface density observations

NASA Astrophysics Data System (ADS)

Ponte, Aurélien L.; Klein, Patrice; Dunphy, Michael; Le Gentil, Sylvie

2017-03-01

The performance of a tentative method that disentangles the contributions of a low-mode internal tide on sea level from that of the balanced mesoscale eddies is examined using an idealized high resolution numerical simulation. This disentanglement is essential for proper estimation from sea level of the ocean circulation related to balanced motions. The method relies on an independent observation of the sea surface water density whose variations are 1/dominated by the balanced dynamics and 2/correlate with variations of potential vorticity at depth for the chosen regime of surface-intensified turbulence. The surface density therefore leads via potential vorticity inversion to an estimate of the balanced contribution to sea level fluctuations. The difference between instantaneous sea level (presumably observed with altimetry) and the balanced estimate compares moderately well with the contribution from the low-mode tide. Application to realistic configurations remains to be tested. These results aim at motivating further developments of reconstruction methods of the ocean dynamics based on potential vorticity dynamics arguments. In that context, they are particularly relevant for the upcoming wide-swath high resolution altimetric missions (SWOT).

Conformable actively multiplexed high-density surface electrode array for brain interfacing

DOEpatents

Rogers, John; Kim, Dae-Hyeong; Litt, Brian; Viventi, Jonathan

2015-01-13

Provided are methods and devices for interfacing with brain tissue, specifically for monitoring and/or actuation of spatio-temporal electrical waveforms. The device is conformable having a high electrode density and high spatial and temporal resolution. A conformable substrate supports a conformable electronic circuit and a barrier layer. Electrodes are positioned to provide electrical contact with a brain tissue. A controller monitors or actuates the electrodes, thereby interfacing with the brain tissue. In an aspect, methods are provided to monitor or actuate spatio-temporal electrical waveform over large brain surface areas by any of the devices disclosed herein.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

PubMed

Estrada-Salas, Rubén E; Valladares, Ariel A

2009-09-24

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

Influence of packing density and surface roughness of vertically-aligned carbon nanotubes on adhesive properties of gecko-inspired mimetics.

PubMed

Chen, Bingan; Zhong, Guofang; Oppenheimer, Pola Goldberg; Zhang, Can; Tornatzky, Hans; Esconjauregui, Santiago; Hofmann, Stephan; Robertson, John

2015-02-18

We have systematically studied the macroscopic adhesive properties of vertically aligned nanotube arrays with various packing density and roughness. Using a tensile setup in shear and normal adhesion, we find that there exists a maximum packing density for nanotube arrays to have adhesive properties. Too highly packed tubes do not offer intertube space for tube bending and side-wall contact to surfaces, thus exhibiting no adhesive properties. Likewise, we also show that the surface roughness of the arrays strongly influences the adhesion properties and the reusability of the tubes. Increasing the surface roughness of the array strengthens the adhesion in the normal direction, but weakens it in the shear direction. Altogether, these results allow progress toward mimicking the gecko's vertical mobility.

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

PubMed

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

2016-10-01

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

High CD4(+) T-cell surface CXCR4 density as a risk factor for R5 to X4 switch in the course of HIV-1 infection.

PubMed

Fiser, Anne-Laure; Vincent, Thierry; Brieu, Natalie; Lin, Yea-Lih; Portalès, Pierre; Mettling, Clément; Reynes, Jacques; Corbeau, Pierre

2010-12-15

For unclear reasons, about 50% of HIV-infected subjects harbour CXCR4-using (X4) viral strains in addition of CCR5-using (R5) viral strains at late stages of the disease. One hypothesis is that a low CD4(+) T-cell surface CCR5 density could facilitate the emergence of X4 strains. Alternatively, one could argue that a high CD4(+) T-cell surface CXCR4 density that is observed in individuals presenting with X4 strains, could favour R5 to X4 switch. Here, we tested both hypotheses. In vivo, we observed by quantitative flow cytometry no difference in CD4(+) T-cell surface CCR5 densities between patients with or without X4 strains. In the course of an in vitro R5 infection, the delay of emergence of X4 mutants was similar between cells expressing 2 distinct cell surface CCR5 densities, but shorter (12 ± 0 days and 21 ± 0 days, respectively, P = 0.01) in cells expressing a high surface CXCR4 density as compared with cells with a low surface CXCR4 density. These data argue for a role of CXCR4 density, but not of CCR5 density, in the emergence of X4 strains. They are reassuring concerning the risk of inducing an R5 to X4 switch using CCR5 antagonists to treat HIV infection.

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

NASA Astrophysics Data System (ADS)

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

2006-12-01

Using a set of hydrodynamical simulations of nine galaxy clusters with masses in the range 1.5 × 1014 < Mvir < 3.4 × 1015Msolar, we have studied the density, temperature and X-ray surface brightness profiles of the intracluster medium in the regions around the virial radius. We have analysed the profiles in the radial range well above the cluster core, the physics of which are still unclear and matter of tension between simulated and observed properties, and up to the virial radius and beyond, where present observations are unable to provide any constraints. We have modelled the radial profiles between 0.3R200 and 3R200 with power laws with one index, two indexes and a rolling index. The simulated temperature and [0.5-2] keV surface brightness profiles well reproduce the observed behaviours outside the core. The shape of all these profiles in the radial range considered depends mainly on the activity of the gravitational collapse, with no significant difference among models including extraphysics. The profiles steepen in the outskirts, with the slope of the power-law fit that changes from -2.5 to -3.4 in the gas density, from -0.5 to -1.8 in the gas temperature and from -3.5 to -5.0 in the X-ray soft surface brightness. We predict that the gas density, temperature and [0.5-2] keV surface brightness values at R200 are, on average, 0.05, 0.60, 0.008 times the measured values at 0.3R200. At 2R200, these values decrease by an order of magnitude in the gas density and surface brightness, by a factor of 2 in the temperature, putting stringent limits on the detectable properties of the intracluster-medium (ICM) in the virial regions.

Boosting the Energy Density of Carbon-Based Aqueous Supercapacitors by Optimizing the Surface Charge.

PubMed

Yu, Minghao; Lin, Dun; Feng, Haobin; Zeng, Yinxiang; Tong, Yexiang; Lu, Xihong

2017-05-08

The voltage of carbon-based aqueous supercapacitors is limited by the water splitting reaction occurring in one electrode, generally resulting in the promising but unused potential range of the other electrode. Exploiting this unused potential range provides the possibility for further boosting their energy density. An efficient surface charge control strategy was developed to remarkably enhance the energy density of multiscale porous carbon (MSPC) based aqueous symmetric supercapacitors (SSCs) by controllably tuning the operating potential range of MSPC electrodes. The operating voltage of the SSCs with neutral electrolyte was significantly expanded from 1.4 V to 1.8 V after simple adjustment, enabling the energy density of the optimized SSCs reached twice as much as the original. Such a facile strategy was also demonstrated for the aqueous SSCs with acidic and alkaline electrolytes, and is believed to bring insight in the design of aqueous supercapacitors. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Acoustic Sensing Based on Density Shift of Microspheres by Surface Binding of Gold Nanoparticles.

PubMed

Miyagawa, Akihisa; Inoue, Yoshinori; Harada, Makoto; Okada, Tetsuo

2017-01-01

Herein, we propose a concept for sensing based on density changes of microparticles (MPs) caused by a biochemical reaction. The MPs are levitated by a combined acoustic-gravitational force at a position determined by the density and compressibility. Importantly, the levitation is independent of the MPs sizes. When gold nanoparticles (AuNPs) are bound on the surface of polymer MPs through a reaction, the density of the MPs dramatically increases, and their levitation position in the acoustic-gravitational field is lowered. Because the shift of the levitation position is proportional to the number of AuNPs bound on one MP, we can determine the number of molecules involved in the reaction. The avidin-biotin reaction is used to demonstrate the effectiveness of this concept. The number of molecules involved in the reaction is very small because the reaction space is small for an MP; thus, the method has potential for highly sensitive detection.

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

PubMed

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

2006-06-15

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

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

PubMed

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

2016-12-07

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Recent Rise in West Greenland Surface Melt and Firn Density Driven by North Atlantic SSTs and Blocking Events

NASA Astrophysics Data System (ADS)

Osterberg, E. C.; Graeter, K.; Hawley, R. L.; Marshall, H. P.; Ferris, D. G.; Lewis, G.; Birkel, S. D.; Meehan, T.; McCarthy, F.

2017-12-01

The Greenland Ice Sheet (GrIS) has been losing mass since at least the early 2000s, mostly due to enhanced surface melt. Approximately 40% of the surface melt currently generated on the GrIS percolates into the snow/firn and refreezes, where it has no immediate impact on GrIS mass balance or sea-level rise. However, in situ observations of surface melt are sparse, and thus it remains unclear how melt water percolation and refreezing are modifying the GrIS percolation zone under recent warming. In addition, understanding the climatic drivers behind the recent increase in melt is critical for accurately predicting future GrIS surface melt rates and contributions to sea-level rise. Here we show that there have been significant increases in melt refreeze and firn density over the past 30-50 years along a 250 km-long region of the Western Greenland percolation zone (2137 - 2218 m elevation). We collected seven shallow firn cores as part of the 2016 Greenland Traverse for Accumulation and Climate Studies (GreenTrACS), analyzed each for melt layer stratigraphy and density, and developed timescales for each based on annual layer counting of seasonal chemical oscillations (e.g. δ18O, dust, and biogenic sulfur). The cores indicate that refrozen melt layers have increased 2- to 9-fold since 1970, with statistically significant (p < 0.05) linear trends at the five southernmost core sites. Comparisons of two GreenTrACS cores to co-located PARCA cores collected in 1998 reveal significant (p < 0.05) increases in density averaged over the top 10 m of firn ranging from 32-42 kg/m3. Recent density increases closely correspond with the locations of refrozen melt water. We use output from the MARv3.7 Regional Climate Model to assess climatic forcing of surface melt at GreenTrACS sites, and find significant summer-to-summer correlations between melt generation and the frequency of blocking high pressure centers over Greenland (represented by the Greenland Blocking Index; GBI), and

Incorporation of Ca and P on anodized titanium surface: Effect of high current density.

PubMed

Laurindo, Carlos A H; Torres, Ricardo D; Mali, Sachin A; Gilbert, Jeremy L; Soares, Paulo

2014-04-01

This study systematically evaluated the surface and corrosion characteristics of commercially pure titanium (grade 2) modified by plasma electrolytic oxidation (PEO) with high current density. The anodization process was carried out galvanostatically (constant current density) using a solution containing calcium glycerophosphate (0.02mol/L) and calcium acetate (0.15mol/L). The current densities applied were 400, 700, 1000 and 1200mA/cm(2) for a period of 15s. Composition, crystalline structure, morphology, roughness, wettability and "in-vitro" bioactivity test in SBF of the anodized layer were evaluated by X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy, profilometry and contact angle measurements. Corrosion properties were evaluated by open circuit potential, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements. The results show that the TiO2 oxide layers present an increase of thickness, porosity, roughness, wettability, Ca/P ratio, and bioactivity, with the applied current density up to 1000mA/cm(2). Corrosion resistance also increases with applied current density. It is observed that for 1200mA/cm(2), there is a degradation of the oxide layer. In general, the results suggest that the anodized TiO2 layer with better properties is formed with an applied current of 1000mA/cm(2). Copyright © 2014 Elsevier B.V. All rights reserved.

Adsorption and dissociation of molecular oxygen on α-Pu (0 2 0) surface: A density functional study

NASA Astrophysics Data System (ADS)

Wang, Jianguang; Ray, Asok K.

2011-09-01

Molecular and dissociative oxygen adsorptions on the α-Pu (0 2 0) surface have been systematically studied using the full-potential linearized augmented-plane-wave plus local orbitals (FP-LAPW+lo) basis method and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Chemisorption energies have been optimized for the distance of the admolecule from the Pu surface and the bond length of O-O atoms for four adsorption sites and three approaches of O 2 admolecule to the (0 2 0) surface. Chemisorption energies have been calculated at the scalar relativistic level with no spin-orbit coupling (NSOC) and at the fully relativistic level with spin-orbit coupling (SOC). Dissociative adsorptions are found at the two horizontal approaches (O 2 is parallel to the surface and perpendicular/parallel to a lattice vector). Hor2 (O 2 is parallel to the surface and perpendicular to a lattice vector) approach at the one-fold top site is the most stable adsorption site, with chemisorption energies of 8.048 and 8.415 eV for the NSOC and SOC cases, respectively, and an OO separation of 3.70 Å. Molecular adsorption occurs at the Vert (O 2 is vertical to the surface) approach of each adsorption site. The calculated work functions and net spin magnetic moments, respectively, increase and decrease in all cases upon chemisorption compared to the clean surface. The partial charges inside the muffin-tins, the difference charge density distributions, and the local density of states have been used to investigate the Pu-admolecule electronic structures and bonding mechanisms.

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

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

Kleinsasser, Ed E., E-mail: edklein@uw.edu; Stanfield, Matthew M.; Banks, Jannel K. Q.

2016-05-16

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

Investigation of Silica-Supported Vanadium Oxide Catalysts by High-Field 51 V Magic-Angle Spinning NMR

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

Jaegers, Nicholas R.; Wan, Chuan; Hu, Mary Y.

Supported V2O5/SiO2 catalysts were studied using solid state 51V MAS NMR at a sample spinning rate of 36 kHz and at a magnetic field of 19.975 T for a better understanding of the coordination of the vanadium oxide as a function of environmental conditions . Structural transformations of the supported vanadium oxide species between the catalyst in the dehydrated state and hydrated state under an ambient environment were revisited to examine the degree of oligomerization and the effect of water. The experimental results indicate the existence of a single dehydrated surface vanadium oxide species that resonates at -675 ppm andmore » two vanadium oxide species under ambient conditions that resonate at -566 and -610 ppm, respectively. No detectable structural difference was found as a function of vanadium oxide loading on SiO2 (3% V2O5/SiO2 and 8% V2O5/SiO2). Quantum chemistry simulations of the 51V NMR chemical shifts on predicted surface structures were used as an aide in understanding potential surface vanadium oxide species on the silica support. The results suggest the formation of isolated surface VO4 units for the dehydrated catalysts with the possibility of dimer and cyclic trimer presence. The absence of bridging V-O-V vibrations (~200-300 cm-1) in the Raman spectra [Gao et al. J. Phys. Chem. B 1998, 102, 10842-10852], however, indicates that the isolated surface VO4 sites are the dominant dehydrated surface vanadia species on silica. Upon exposure to water, hydrolysis of the bridging V-O-Si bonds is most likely responsible for the decreased electron shielding experienced by vanadium. No indicators for the presence of hydrated decavanadate clusters or hydrated vanadia gels previously proposed in the literature were detected in this study.« less

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

NASA Astrophysics Data System (ADS)

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

2014-07-01

Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to decribe the temperature and humidity dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature and relative humidity dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 × 105 \\centerdot exp(0.2659 \\centerdot xtherm) [m-2] (1) where the thermodynamic variable xtherm is defined as xtherm = -(T - 273.2) + (Sice-1) × 100 (2) with Sice>1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.

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

PubMed

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

2007-06-01

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

GAMA/H-ATLAS: The Dust Opacity-Stellar Mass Surface Density Relation for Spiral Galaxies

NASA Astrophysics Data System (ADS)

Grootes, M. W.; Tuffs, R. J.; Popescu, C. C.; Pastrav, B.; Andrae, E.; Gunawardhana, M.; Kelvin, L. S.; Liske, J.; Seibert, M.; Taylor, E. N.; Graham, Alister W.; Baes, M.; Baldry, I. K.; Bourne, N.; Brough, S.; Cooray, A.; Dariush, A.; De Zotti, G.; Driver, S. P.; Dunne, L.; Gomez, H.; Hopkins, A. M.; Hopwood, R.; Jarvis, M.; Loveday, J.; Maddox, S.; Madore, B. F.; Michałowski, M. J.; Norberg, P.; Parkinson, H. R.; Prescott, M.; Robotham, A. S. G.; Smith, D. J. B.; Thomas, D.; Valiante, E.

2013-03-01

We report the discovery of a well-defined correlation between B-band face-on central optical depth due to dust, τ ^f_B, and the stellar mass surface density, μ*, of nearby (z <= 0.13) spiral galaxies: {log}(τ ^{f}_{B}) = 1.12(+/- 0.11) \\cdot {log}({μ _{*}}/{{M}_{⊙ } {kpc}^{-2}}) - 8.6(+/- 0.8). This relation was derived from a sample of spiral galaxies taken from the Galaxy and Mass Assembly (GAMA) survey, which were detected in the FIR/submillimeter (submm) in the Herschel-ATLAS science demonstration phase field. Using a quantitative analysis of the NUV attenuation-inclination relation for complete samples of GAMA spirals categorized according to stellar mass surface density, we demonstrate that this correlation can be used to statistically correct for dust attenuation purely on the basis of optical photometry and Sérsic-profile morphological fits. Considered together with previously established empirical relationships of stellar mass to metallicity and gas mass, the near linearity and high constant of proportionality of the τ ^f_B - μ_{*} relation disfavors a stellar origin for the bulk of refractory grains in spiral galaxies, instead being consistent with the existence of a ubiquitous and very rapid mechanism for the growth of dust in the interstellar medium. We use the τ ^f_B - μ_{*} relation in conjunction with the radiation transfer model for spiral galaxies of Popescu & Tuffs to derive intrinsic scaling relations between specific star formation rate (SFR), stellar mass, and stellar surface density, in which attenuation of the UV light used for the measurement of SFR is corrected on an object-to-object basis. A marked reduction in scatter in these relations is achieved which we demonstrate is due to correction of both the inclination-dependent and face-on components of attenuation. Our results are consistent with a general picture of spiral galaxies in which most of the submm emission originates from grains residing in translucent structures

Surface Melt and Firn Density Evolution in the Western Greenland Percolation Zone Over the Past 50 Years

NASA Astrophysics Data System (ADS)

Graeter, K.; Osterberg, E. C.; Hawley, R. L.; Thundercloud, Z. R.; Marshall, H. P.; Ferris, D. G.; Lewis, G.

2016-12-01

Predictions of the Greenland Ice Sheet's (GIS) contribution to sea-level rise in a warming climate depend on our ability to model the surface mass balance (SMB) processes occurring across the ice sheet. These processes are poorly constrained in the percolation zone, the region of the ice sheet where surface melt refreezes in the firn, thus preventing that melt from directly contributing to GIS mass loss. In this way, the percolation zone serves as a buffer to higher temperatures increasing mass loss. However, it is unknown how the percolation zone is evolving in a changing climate and to what extent the region will continue to serve as a buffer to future runoff. We collected seven shallow ( 22-30 m) firn cores from the Western Greenland percolation zone in May-June 2016 as part of the Greenland Traverse for Accumulation and Climate Studies (GreenTrACS) project. Here we present data on melt layer stratigraphy, density, and annual accumulation for each core to determine: (1) the temporal and spatial accumulation and melt refreeze patterns in the percolation zone of W. Greenland over the past 40 - 55 years, and (2) the impacts of changing melt and refreeze patterns on the near-surface density profile of the percolation zone. Three of the GreenTrACS firn cores re-occupy firn core sites collected in the 1970's-1990's, allowing us to more accurately quantify the evolution of the percolation zone surface melt and firn density during the most recent decades of summertime warming. This work is the basis for broader investigations into how changes in W. Greenland summertime climate are impacting the SMB of the Greenland Ice Sheet.

Toward the Limits of Uniformity of Mixed Metallicity SWCNT TFT Arrays with Spark-Synthesized and Surface-Density-Controlled Nanotube Networks.

PubMed

Kaskela, Antti; Mustonen, Kimmo; Laiho, Patrik; Ohno, Yutaka; Kauppinen, Esko I

2015-12-30

We report the fabrication of thin film transistors (TFTs) from networks of nonbundled single-walled carbon nanotubes with controlled surface densities. Individual nanotubes were synthesized by using a spark generator-based floating catalyst CVD process. High uniformity and the control of SWCNT surface density were realized by mixing of the SWCNT aerosol in a turbulent flow mixer and monitoring the online number concentration with a condensation particle counter at the reactor outlet in real time. The networks consist of predominantly nonbundled SWCNTs with diameters of 1.0-1.3 nm, mean length of 3.97 μm, and metallic to semiconducting tube ratio of 1:2. The ON/OFF ratio and charge carrier mobility of SWCNT TFTs were simultaneously optimized through fabrication of devices with SWCNT surface densities ranging from 0.36 to 1.8 μm(-2) and channel lengths and widths from 5 to 100 μm and from 100 to 500 μm, respectively. The density optimized TFTs exhibited excellent performance figures with charge carrier mobilities up to 100 cm(2) V(-1) s(-1) and ON/OFF current ratios exceeding 1 × 10(6), combined with high uniformity and more than 99% of devices working as theoretically expected.

Excitation of high density surface plasmon polariton vortex array

NASA Astrophysics Data System (ADS)

Kuo, Chun-Fu; Chu, Shu-Chun

2018-06-01

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

Controlling Surface Termination and Facet Orientation in Cu2O Nanoparticles for High Photocatalytic Activity: A Combined Experimental and Density Functional Theory Study.

PubMed

Su, Yang; Li, Hongfei; Ma, Hanbin; Robertson, John; Nathan, Arokia

2017-03-08

Cu 2 O nanoparticles with controllable facets are of great significance for photocatalysis. In this work, the surface termination and facet orientation of Cu 2 O nanoparticles are accurately tuned by adjusting the amount of hydroxylamine hydrochloride and surfactant. It is found that Cu 2 O nanoparticles with Cu-terminated (110) or (111) surfaces show high photocatalytic activity, while other exposed facets show poor reactivity. Density functional theory simulations confirm that sodium dodecyl sulfate surfactant can lower the surface free energy of Cu-terminated surfaces, increase the density of exposed Cu atoms at the surfaces and thus benefit the photocatalytic activity. It also shows that the poor reactivity of the Cu-terminated Cu 2 O (100) surface is due to the high energy barrier of holes at the surface region.

Quartz resonator fluid density and viscosity monitor

DOEpatents

Martin, Stephen J.; Wiczer, James J.; Cernosek, Richard W.; Frye, Gregory C.; Gebert, Charles T.; Casaus, Leonard; Mitchell, Mary A.

1998-01-01

A pair of thickness-shear mode resonators, one smooth and one with a textured surface, allows fluid density and viscosity to be independently resolved. A textured surface, either randomly rough or regularly patterned, leads to trapping of liquid at the device surface. The synchronous motion of this trapped liquid with the oscillating device surface allows the device to weigh the liquid; this leads to an additional response that depends on liquid density. This additional response enables a pair of devices, one smooth and one textured, to independently resolve liquid density and viscosity; the difference in responses determines the density while the smooth device determines the density-viscosity product, and thus, the pair determines both density and viscosity.

Molecular dynamics simulations of Li transport between cathode crystals

NASA Astrophysics Data System (ADS)

Garofalini, S. H.

The molecular dynamics (MD) computer simulation technique has been used to study the effect of an amorphous intergranular film (IGF) present in a polycrystalline cathode on Li transport. The solid electrolyte is a model lithium silicate glass while the cathode is a nanocrystalline vanadia with an amorphous V 2O 5 IGF separating the crystals. Thin (˜1 to a few nanometer thick) IGFs are known to be present in most polycrystalline oxide materials. However, the role of such a film on Li transport in oxide cathodes has not been addressed. Current scanning probe microscopy (SPM) studies have shown that the orientation of the layered nanocrystalline vanadia crystals near the cathode/solid electrolyte interface is not optimized for Li ion transport. While the precise structure of the material between the crystals has not been identified, initially it can be initially considered as likely to be a thin non-crystalline (amorphous) film. This is based on the ubiquitous presence of such a structure in other polycrystalline oxides. Also, and with more relevance to the materials used in thin film batteries, an amorphous film can be expected to form between nanocrystals that crystallized from an amorphous matrix, as would be the case in a deposited thin film cathode. Consistent with simulations of Li transport in amorphous vanadia, the current simulations show that Li ions diffuse more rapidly into the amorphous intergranular thin film than into the layered vanadia with the (0 0 1) planes parallel to the cathode/electrolyte interface.

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

NASA Astrophysics Data System (ADS)

Salazar-Camacho, Carlos; Villalobos, Mario

2010-04-01

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

Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.

PubMed

Zhang, Baofeng; Kilburg, Denise; Eastman, Peter; Pande, Vijay S; Gallicchio, Emilio

2017-04-15

We present an algorithm to efficiently compute accurate volumes and surface areas of macromolecules on graphical processing unit (GPU) devices using an analytic model which represents atomic volumes by continuous Gaussian densities. The volume of the molecule is expressed by means of the inclusion-exclusion formula, which is based on the summation of overlap integrals among multiple atomic densities. The surface area of the molecule is obtained by differentiation of the molecular volume with respect to atomic radii. The many-body nature of the model makes a port to GPU devices challenging. To our knowledge, this is the first reported full implementation of this model on GPU hardware. To accomplish this, we have used recursive strategies to construct the tree of overlaps and to accumulate volumes and their gradients on the tree data structures so as to minimize memory contention. The algorithm is used in the formulation of a surface area-based non-polar implicit solvent model implemented as an open source plug-in (named GaussVol) for the popular OpenMM library for molecular mechanics modeling. GaussVol is 50 to 100 times faster than our best optimized implementation for the CPUs, achieving speeds in excess of 100 ns/day with 1 fs time-step for protein-sized systems on commodity GPUs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Total photoelectron yield spectroscopy of energy distribution of electronic states density at GaN surface and SiO2/GaN interface

NASA Astrophysics Data System (ADS)

Ohta, Akio; Truyen, Nguyen Xuan; Fujimura, Nobuyuki; Ikeda, Mitsuhisa; Makihara, Katsunori; Miyazaki, Seiichi

2018-06-01

The energy distribution of the electronic state density of wet-cleaned epitaxial GaN surfaces and SiO2/GaN structures has been studied by total photoelectron yield spectroscopy (PYS). By X-ray photoelectron spectroscopy (XPS) analysis, the energy band diagram for a wet-cleaned epitaxial GaN surface such as the energy level of the valence band top and electron affinity has been determined to obtain a better understanding of the measured PYS signals. The electronic state density of GaN surface with different carrier concentrations in the energy region corresponding to the GaN bandgap has been evaluated. Also, the interface defect state density of SiO2/GaN structures was also estimated by not only PYS analysis but also capacitance–voltage (C–V) characteristics. We have demonstrated that PYS analysis enables the evaluation of defect state density filled with electrons at the SiO2/GaN interface in the energy region corresponding to the GaN midgap, which is difficult to estimate by C–V measurement of MOS capacitors.

Density functional study of H2O molecule adsorption on α-U(001) surface.

PubMed

Huang, Shanqisong; Zeng, Xiu-Lin; Zhao, Feng-Qi; Ju, Xuehai

2016-04-01

Periodic density functional theory (DFT) calculations were performed to investigate the adsorption of H2O on U(001) surface. The metallic nature of uranium atom and different adsorption sites of U(001) surface play key roles in the H2O molecular dissociate reaction. The long-bridge site is the most favorable site of H2O-U(001) adsorption configuration. The triangle-center site of the H atom is the most favorable site of HOH-U(001) adsorption configuration. The interaction between H2O and U surface is more evident on the first layer than that on any other two sub-layers. The dissociation energy of one hydrogen atom from H2O is -1.994 to -2.215 eV on U(001) surface, while the dissociating energy decreases to -3.351 to -3.394 eV with two hydrogen atoms dissociating from H2O. These phenomena also indicate that the Oads can promote the dehydrogenation of H2O. A significant charge transfer from the first layer of the uranium surface to the H and O atoms is also found to occur, making the bonding partly ionic.

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

PubMed Central

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

2016-01-01

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

Passive microwave sensing of soil moisture content - The effects of soil bulk density and surface roughness

NASA Technical Reports Server (NTRS)

Wang, J. R.

1983-01-01

Microwave radiometric measurements over bare fields of different surface roughness were made at frequencies of 1.4 GHz, 5 GHz, and 10.7 GHz to study the frequency dependence, as well as the possible time variation, of surface roughness. An increase in surface roughness was found to increase the brightness temperature of soils and reduce the slope of regression between brightness temperature and soil moisture content. The frequency dependence of the surface roughness effect was relatively weak when compared with that of the vegetation effect. Radiometric time-series observations over a given field indicate that field surface roughness might gradually diminish with time, especially after a rainfall or irrigation. The variation of surface roughness increases the uncertainty of remote soil moisture estimates by microwave radiometry. Three years of radiometric measurements over a test site revealed a possible inconsistency in the soil bulk density determination, which is an important factor in the interpretation of radiometric data.

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

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

NASA Astrophysics Data System (ADS)

Tachikawa, Hiroto

2017-02-01

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

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), andmore » ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.« less

A Novel Framework Based on FastICA for High Density Surface EMG Decomposition

PubMed Central

Chen, Maoqi; Zhou, Ping

2015-01-01

This study presents a progressive FastICA peel-off (PFP) framework for high density surface electromyogram (EMG) decomposition. The novel framework is based on a shift-invariant model for describing surface EMG. The decomposition process can be viewed as progressively expanding the set of motor unit spike trains, which is primarily based on FastICA. To overcome the local convergence of FastICA, a “peel off” strategy (i.e. removal of the estimated motor unit action potential (MUAP) trains from the previous step) is used to mitigate the effects of the already identified motor units, so more motor units can be extracted. Moreover, a constrained FastICA is applied to assess the extracted spike trains and correct possible erroneous or missed spikes. These procedures work together to improve the decomposition performance. The proposed framework was validated using simulated surface EMG signals with different motor unit numbers (30, 70, 91) and signal to noise ratios (SNRs) (20, 10, 0 dB). The results demonstrated relatively large numbers of extracted motor units and high accuracies (high F1-scores). The framework was also tested with 111 trials of 64-channel electrode array experimental surface EMG signals during the first dorsal interosseous (FDI) muscle contraction at different intensities. On average 14.1 ± 5.0 motor units were identified from each trial of experimental surface EMG signals. PMID:25775496

Density Banding in Coral Skeletons: A Biotic Response to Sea Surface Temperature?

NASA Astrophysics Data System (ADS)

Hill, C. A.; Oehlert, A. M.; Piggot, A. M.; Yau, P. M.; Fouke, B. W.

2008-12-01

Density bands in the CaCO3 (aragonite) skeleton of scleractinian corals are commonly used as chronometers, where crystalline couplets of high and low density bands represent the span of one year. This provides a sensitive reconstructive tool for paleothermometry, paleoclimatology and paleoecology. However, the detailed mechanisms controlling aragonite nucleation and crystallization events and the rate of skeletal growth remain uncertain. The organic matrix, composed of macromolecules secreted by the calicoblastic ectoderm, is closely associated with skeletal precipitation and is itself incorporated into the skeleton. We postulate that density banding is primarily controlled by changes in the rate of aragonite crystal precipitation mediated by the coral holobiont response to changes in sea surface temperature (SST). To test this hypothesis, data were collected from coral skeleton-tissue biopsies (2.5 cm in diameter) extracted from four species of Montastraea growing on the fringing reef tract of Curacao, Netherlands Antilles (annual mean variation in SST is 29° C in mid-September to 26° C in late February). Samples were collected in the following three contextual modes: 1) at two sites (Water Plant and Playa Kalki) along a lateral 25 km spatial transect; 2) across a vertical bathymetric gradient from 5 to 15 m water depth at each site; and 3) at strategic time periods spanning the 3° C annual variations in SST. Preliminary results indicate that skeletal density banding is also expressed in the organic matrix, permitting biochemical characterization and correlation of the organic matrix banding to the skeletal banding. In addition, both surficial and ectodermal mucins were characterized in terms of total protein content, abundance and location of their anionic, cationic, and neutral macromolecular constituents. Furthermore, the ratio of mucocytes in the oral ectoderm to gastrodermal symbiotic zooxanthellae has permitted estimates of seasonal carbon allocation by

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

PubMed

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

2013-04-21

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

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

NASA Astrophysics Data System (ADS)

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

2015-04-01

Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to describe the temperature- and humidity-dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature- and relative-humidity-dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 ×105 · exp(0.2659 · xtherm) [m-2] , (1) where the temperature- and saturation-dependent function xtherm is defined as xtherm = -(T-273.2)+(Sice-1) ×100, (2) with the saturation ratio with respect to ice Sice >1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Also, two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time-dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.

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

NASA Astrophysics Data System (ADS)

Moradi, Afshin

2018-01-01

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

Optimization of amino group density on surfaces of titanium dioxide nanoparticles covalently bonded to a silicone substrate for antibacterial and cell adhesion activities.

PubMed

Okada, Masahiro; Yasuda, Shoji; Kimura, Tsuyoshi; Iwasaki, Mitsunobu; Ito, Seishiro; Kishida, Akio; Furuzono, Tsutomu

2006-01-01

A composite consisting of titanium dioxide (TiO2) particle, the surface of which was modified with amino groups, and a silicone substrate through covalent bonding at their interface was developed, and antibacterial and cell adhesion activities of the composite were evaluated. The density of the amino groups on the TiO2 particle surface was controlled by the reaction time of the modification reaction. The degradation rate of CH3CHO in the presence of the TiO2 particles under UV irradiation decreased with an increase in the amino group density on the TiO2 surface. On the other hand, the number of L929 cells adhering on the TiO2/silicone composite increased with an increase in the amino group density. From the above two results, the optimum density of amino groups for both photoreactivity and cell adhesiveness was estimated to be 2.0-4.0 molecules/nm2. The optimum amino group-modified TiO2/silicone composite sheet (amino group density, 3.0 molecules/nm2) showed an effective antibacterial activity for Escherichia coli bacteria under UV irradiation. (c) 2005 Wiley Periodicals, Inc

Immobilization of heparin/poly-(L)-lysine nanoparticles on dopamine-coated surface to create a heparin density gradient for selective direction of platelet and vascular cells behavior.

PubMed

Liu, Tao; Liu, Yang; Chen, Yuan; Liu, Shihui; Maitz, Manfred F; Wang, Xue; Zhang, Kun; Wang, Jian; Wang, Yuan; Chen, Junying; Huang, Nan

2014-05-01

Restenosis, thrombosis formation and delayed endothelium regeneration continue to be problematic for coronary artery stent therapy. To improve the hemocompatibility of the cardiovascular implants and selectively direct vascular cell behavior, a novel kind of heparin/poly-l-lysine (Hep/PLL) nanoparticle was developed and immobilized on a dopamine-coated surface. The stability and structural characteristics of the nanoparticles changed with the Hep:PLL concentration ratio. A Hep density gradient was created on a surface by immobilizing nanoparticles with various Hep:PLL ratios on a dopamine-coated surface. Antithrombin III binding quantity was significantly enhanced, and in plasma the APTT and TT times as coagulation tests were prolonged, depending on the Hep density. A low Hep density is sufficient to prevent platelet adhesion and activation. The sensitivity of vascular cells to the Hep density is very different: high Hep density inhibits the growth of all vascular cells, while low Hep density could selectively inhibit smooth muscle cell hyperplasia but promote endothelial progenitor cells and endothelial cell proliferation. These observations provide important guidance for modification of surface heparinization. We suggest that this method will provide a potential means to construct a suitable platform on a stent surface for selective direction of vascular cell behavior with low side effects. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Ultrahigh-density sub-10 nm nanowire array formation via surface-controlled phase separation.

PubMed

Tian, Yuan; Mukherjee, Pinaki; Jayaraman, Tanjore V; Xu, Zhanping; Yu, Yongsheng; Tan, Li; Sellmyer, David J; Shield, Jeffrey E

2014-08-13

We present simple, self-assembled, and robust fabrication of ultrahigh density cobalt nanowire arrays. The binary Co-Al and Co-Si systems phase-separate during physical vapor deposition, resulting in Co nanowire arrays with average diameter as small as 4.9 nm and nanowire density on the order of 10(16)/m(2). The nanowire diameters were controlled by moderating the surface diffusivity, which affected the lateral diffusion lengths. High resolution transmission electron microscopy reveals that the Co nanowires formed in the face-centered cubic structure. Elemental mapping showed that in both systems the nanowires consisted of Co with undetectable Al or Si and that the matrix consisted of Al with no distinguishable Co in the Co-Al system and a mixture of Si and Co in the Co-Si system. Magnetic measurements clearly indicate anisotropic behavior consistent with shape anisotropy. The dynamics of nanowire growth, simulated using an Ising model, is consistent with the experimental phase and geometry of the nanowires.

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

PubMed

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

2018-06-13

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

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

PubMed

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

2014-02-07

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

Wavelet and Fractal Analysis of Remotely Sensed Surface Temperature with Applications to Estimation of Surface Sensible Heat Flux Density

NASA Technical Reports Server (NTRS)

Schieldge, John

2000-01-01

Wavelet and fractal analyses have been used successfully to analyze one-dimensional data sets such as time series of financial, physical, and biological parameters. These techniques have been applied to two-dimensional problems in some instances, including the analysis of remote sensing imagery. In this respect, these techniques have not been widely used by the remote sensing community, and their overall capabilities as analytical tools for use on satellite and aircraft data sets is not well known. Wavelet and fractal analyses have the potential to provide fresh insight into the characterization of surface properties such as temperature and emissivity distributions, and surface processes such as the heat and water vapor exchange between the surface and the lower atmosphere. In particular, the variation of sensible heat flux density as a function of the change In scale of surface properties Is difficult to estimate, but - in general - wavelets and fractals have proved useful in determining the way a parameter varies with changes in scale. We present the results of a limited study on the relationship between spatial variations in surface temperature distribution and sensible heat flux distribution as determined by separate wavelet and fractal analyses. We analyzed aircraft imagery obtained in the thermal infrared (IR) bands from the multispectral TIMS and hyperspectral MASTER airborne sensors. The thermal IR data allows us to estimate the surface kinetic temperature distribution for a number of sites in the Midwestern and Southwestern United States (viz., San Pedro River Basin, Arizona; El Reno, Oklahoma; Jornada, New Mexico). The ground spatial resolution of the aircraft data varied from 5 to 15 meters. All sites were instrumented with meteorological and hydrological equipment including surface layer flux measuring stations such as Bowen Ratio systems and sonic anemometers. The ground and aircraft data sets provided the inputs for the wavelet and fractal analyses

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

PubMed

Andersson, M P; Hem, C P; Schultz, L N; Nielsen, J W; Pedersen, C S; Sand, K K; Okhrimenko, D V; Johnsson, A; Stipp, S L S

2014-11-13

We have measured infrared spectra from several types of calcite: chalk, freshly cultured coccoliths produced by three species of algae, natural calcite (Iceland Spar), and two types of synthetic calcite. The most intense infrared band, the asymmetric carbonate stretch vibration, is clearly 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 for bulk calcite and several calcite surface systems allows for assignment of the infrared bands. The two peaks that make up the asymmetric carbonate stretch band come from the bulk (narrow Lorenzian) and from a combination of two effects (broad Gaussian): the surface or near surface of calcite and line 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 allowed us to quantify the amount of polysaccharides associated with the coccoliths. The amount of polysaccharides left in chalk, demonstrated to be present in other work, is below the IR detection limit, which is 0.5% by mass.

The frequency-domain approach for apparent density mapping

NASA Astrophysics Data System (ADS)

Tong, T.; Guo, L.

2017-12-01

Apparent density mapping is a technique to estimate density distribution in the subsurface layer from the observed gravity data. It has been widely applied for geologic mapping, tectonic study and mineral exploration for decades. Apparent density mapping usually models the density layer as a collection of vertical, juxtaposed prisms in both horizontal directions, whose top and bottom surfaces are assumed to be horizontal or variable-depth, and then inverts or deconvolves the gravity anomalies to determine the density of each prism. Conventionally, the frequency-domain approach, which assumes that both top and bottom surfaces of the layer are horizontal, is usually utilized for fast density mapping. However, such assumption is not always valid in the real world, since either the top surface or the bottom surface may be variable-depth. Here, we presented a frequency-domain approach for apparent density mapping, which permits both the top and bottom surfaces of the layer to be variable-depth. We first derived the formula for forward calculation of gravity anomalies caused by the density layer, whose top and bottom surfaces are variable-depth, and the formula for inversion of gravity anomalies for the density distribution. Then we proposed the procedure for density mapping based on both the formulas of inversion and forward calculation. We tested the approach on the synthetic data, which verified its effectiveness. We also tested the approach on the real Bouguer gravity anomalies data from the central South China. The top surface was assumed to be flat and was on the sea level, and the bottom surface was considered as the Moho surface. The result presented the crustal density distribution, which was coinciding well with the basic tectonic features in the study area.

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

PubMed Central

Kubicki, James D; Paul, Kristian W; Sparks, Donald L

2008-01-01

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 (Fe)O-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. PMID:18477389

Multiple charge density wave states at the surface of TbT e 3

DOE PAGES

Fu, Ling; Kraft, Aaron M.; Sharma, Bishnu; ...

2016-11-01

We studied TbTe 3 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 q CDW = 0.30 ± 0.01c*. 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 statesmore » 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 TbTe 3. As a result, our temperature-dependent measurements provide evidence for localized CDW formation above the bulk transition temperature T CDW.« less

Evidence for the Phospholipid Sponge Effect as the Biocidal Mechanism in Surface-Bound Polyquaternary Ammonium Coatings with Variable Cross-Linking Density.

PubMed

Gao, Jing; White, Evan M; Liu, Qiaohong; Locklin, Jason

2017-03-01

Poly quaternary "-oniums" derived from polyethylenimine (PEI), poly(vinyl-N-alkylpyridinium), or chitosan belong to a class of cationic polymers that are efficient antimicrobial agents. When dissolved in solution, the positively charged polycations are able to displace the divalent cations of the cellular phospholipid bilayer and disrupt the ionic cross-links and structural integrity of the membrane. However, when immobilized to a surface where confinement limits diffusion, poly -oniums still show excellent antimicrobial activity, which implies a different biocidal mode of action. Recently, a proposed mechanism, named phospholipid sponge effect, suggested that surface-bound polycationic networks are capable of recruiting negatively charged phospholipids out of the bacterial cell membrane and sequestering them within the polymer matrix.1 However, there has been insufficient evidence to support this hypothesis. In this study, a surface-bound N,N-dodecyl methyl-co-N,N-methylbenzophenone methyl quaternary PEI (DMBQPEI) was prepared to verify the phospholipid sponge effect. By tuning the irradiation time, the cross-linking densities of surface-bound DMBQPEI films were mediated. The modulus of films was measured by PeakForce Quantitative Nanomechanical Mapping (QNM) to indicate the cross-linking density variation with increasing irradiation time. A negative correlation between the film cross-linking density and the absorption of a negatively charged phospholipid (DPhPG) was observed, but no such correlations were observed with a neutral phospholipid (DPhPC), which strongly supported the action of anionic phospholipid suction proposed in the lipid sponge effect. Moreover, the killing efficiency toward S. aureus and E. coli was inversely affected by the cross-linking density of the films, providing evidence for the phospholipid sponge effect. The relationship between killing efficiency and film cross-linking density is discussed.

A Selective and Regenerable Surface Based on β-Cyclodextrin for Low-Density Lipoprotein Adsorption.

PubMed

Fang, Fei; Huang, Xiao-Jun; Guo, Yi Zong; Hong, Xiao; Wu, Hui Min; Liu, Rong; Chen, Da Jing

2018-06-20

Cyclodextrins (CDs) are a family of cyclic oligosaccharides and its unique hydrophilic outer surface and lipophilic central cavity facilitate the formation of inclusion complexes with various biomolecules, such as cholesterol and phospholipids, via multi-interactions. Low-density lipoprotein (LDL) is the main carrier of cholesterol in bloodstream and is associated with the progression of atherosclerosis. The surface of LDL is composed of a shell of phospholipids monolayer containing most of the free unesterified cholesterol, as well as the single copy of apolipoprotein B-100. Till date, various LDL adsorbents have been fabricated to interact with the biomolecules on LDL surface. Owing to its elegant structure, CD is considered to be a promising choice for preparation of more economical and effective LDL-adsorbing materials. Therefore, in this study, interaction between β-CD and LDL in solution was investigated by dynamic light scattering, circular dichroism, and ultraviolet spectroscopy. Further, a supramolecular surface based on β-CD was simply prepared by self-assembled monolayer on gold surface. The effect of hydrogen bond and the cavity of β-CD on the interaction between β-CD and LDL was particularly explored by surface plasmon resonance (SPR) analysis. The SPR results showed that such β-CD-modified surface exhibited good selectivity and could be largely regenerated by sodium dodecyl sulfate wash. This study may extend the understanding of the interaction between LDL and LDL adsorbent, or the design and development of more efficient and lower cost LDL adsorbents in the future.

Factors influencing soil-surface bulk density on oak savanna rangeland in the southern Sierra Nevada foothills

Treesearch

Dennis M. Dudley; Kenneth W. Tate; Neil K. McDougald; Melvin R. George

2002-01-01

The objectives of this study were to compare soil-surface bulk density between rangeland pastures not grazed since 1935, 1975, and 1995 to grazed areas with a 15-year record of light (>1,000 lbs ac-1 RDM), moderate (600-800 lbs ac-1 RDM), and heavy (-1 RDM) grazing by beef cattle; and...

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

Treesearch

Nadir Ayrilimis; Jerrold E. Winandy

2009-01-01

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

Density functional theoretical modeling, electrostatic surface potential and surface enhanced Raman spectroscopic studies on biosynthesized silver nanoparticles: observation of 400 PM sensitivity to explosives.

PubMed

Sil, Sanchita; Chaturvedi, Deepika; Krishnappa, Keerthi B; Kumar, Srividya; Asthana, S N; Umapathy, Siva

2014-04-24

Interaction of adsorbate on charged surfaces, orientation of the analyte on the surface, and surface enhancement aspects have been studied. These aspects have been explored in details to explain the surface-enhanced Raman spectroscopic (SERS) spectra of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW or CL-20), a well-known explosive, and 2,4,6-trinitrotoluene (TNT) using one-pot synthesis of silver nanoparticles via biosynthetic route using natural precursor extracts of clove and pepper. The biosynthesized silver nanoparticles (bio Ag Nps) have been characterized using UV-vis spectroscopy, scanning electron microscopy and atomic force microscopy. SERS studies conducted using bio Ag Nps on different water insoluble analytes, such as CL-20 and TNT, lead to SERS signals at concentration levels of 400 pM. The experimental findings have been corroborated with density functional computational results, electrostatic surface potential calculations, Fukui functions and ζ potential measurements.

Molecular dynamics simulations of lithium silicate/vanadium pentoxide interfacial lithium ion diffusion in thin film lithium ion-conducting devices

NASA Astrophysics Data System (ADS)

Li, Weiqun

The lithium ion diffusion behavior and mechanism in the glassy electrolyte and the electrolyte/cathode interface during the initial stage of lithium ion diffusing from electrolyte into cathode were investigated using Molecular Dynamics simulation technique. Lithium aluminosilicate glass electrolytes with different R (ratio of the concentration of Al to Li) were simulated. The structural features of the simulated glasses are analyzed using Radial Distribution Function (RDF) and Pair Distribution Function (PDF). The diffusion coefficient and activation energy of lithium ion diffusion in simulated lithium aluminosilicate glasses were calculated and the values are consistent with those in experimental glasses. The behavior of lithium ion diffusion from the glassy electrolyte into a polycrystalline layered intercalation cathode has been studied. The solid electrolyte was a model lithium silicate glass while the cathode was a nanocrystalline vanadia with amorphous V2O5 intergranular films (IGF) between the V2O5 crystals. Two different orientations between the V2O5 crystal planes are presented for lithium ion intercalation via the amorphous vanadia IGF. A series of polycrystalline vanadia cathodes with 1.3, 1.9, 2.9 and 4.4 nm thickness IGFs were simulated to examine the effects of the IGF thickness on lithium ion transport in the polycrystalline vanadia cathodes. The simulated results showed that the lithium ions diffused from the glassy electrolyte into the IGF of the polycrystalline vanadia cathode and then part of those lithium ions diffused into the crystalline V2O5 from the IGF. The simulated results also showed an ordering of the vanadium ion structure in the IGF near the IGF/V2 O5 interface. The ordering structure still existed with glass former silica additive in IGF. Additionally, 2.9 run is suggested to be the optimal thickness of the IGF, which is neither too thick to decrease the capacity of the cathode nor too thin to impede the transport of lithium from

Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties.

PubMed

Vega, Lorena; Ruvireta, Judit; Viñes, Francesc; Illas, Francesc

2018-01-09

The present work surveys the performance of various widely used density functional theory exchange-correlation (xc) functionals in describing observable surface properties of a total of 27 transition metals with face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. A total of 81 low Miller index surfaces were considered employing slab models. Exemplary xc functionals within the three first rungs of Jacob's ladder were considered, including the Vosko-Wilk-Nusair xc functional within the local density approximation, the Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA), and the Tao-Perdew-Staroverov-Scuseria functional as a meta-GGA functional. Hybrids were excluded in the survey because they are known to fail in properly describing metallic systems. In addition, two variants of PBE were considered, PBE adapted for solids (PBEsol) and revised PBE (RPBE), aimed at improving adsorption energies. Interlayer atomic distances, surface energies, and surface work functions were chosen as the scrutinized properties. A comparison with available experimental data, including single-crystal and polycrystalline values, shows that no xc functional is best at describing all of the surface properties. However, in statistical mean terms the PBEsol xc functional is advised, while PBE is recommended when considering both bulk and surface properties. On the basis of the present results, a discussion of adapting GGA functionals to the treatment of metallic surfaces in an alternative way to meta-GGA or hybrids is provided.

Planetary Accretion in the Inner Solar System: Dependence on Nebula Surface Density Profile and Giant Planet Eccentricities

NASA Technical Reports Server (NTRS)

Chambers, J. E.; Cassen, P.

2002-01-01

We present 32 N-body simulations of planetary accretion in the inner Solar System, examining the effect of nebula surface density profile and initial eccentricities of Jupiter and Saturn on the compositions and orbits of the inner planets. Additional information is contained in the original extended abstract.

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

NASA Astrophysics Data System (ADS)

Kroonblawd, Matthew; Goldman, Nir

First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for chemistry that is fast relative to DFT simulation times (<10 ps), but the effects on slow chemistry and the free energy surface are not well-known. We present a force matching approach to increase the accuracy of DFTB predictions for free energy surfaces. Accelerated sampling techniques are combined with path collective variables to generate the reference DFT data set and validate fitted DFTB potentials without a priori knowledge of transition states. Accuracy of force-matched DFTB free energy surfaces is assessed for slow peptide-forming reactions by direct comparison to DFT results for particular paths. Extensions to model prebiotic chemistry under shock conditions are discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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

PubMed

Grohe, Bernd

2017-08-01

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

Structure and chemical reactivity of the polar three-fold surfaces of GaPd: A density-functional study

NASA Astrophysics Data System (ADS)

Krajčí, M.; Hafner, J.

2013-03-01

The polar threefold surfaces of the GaPd compound crystallizing in the B20 (FeSi-type) structure (space group P213) have been investigated using density-functional methods. Because of the lack of inversion symmetry the B20 structure exists in two enantiomorphic forms denoted as A and B. The threefold {111} surfaces have polar character. In both nonequivalent (111) and (bar{1}bar{1}bar{1}) directions several surface terminations differing in structure and chemical composition are possible. The formation of the threefold surfaces has been studied by simulated cleavage experiments and by calculations of the surface energies. Because of the polar character of the threefold surfaces calculations for stoichiometric slabs permit only the determination of the average energy of the surfaces exposed on both sides of the slab. Calculations for nonstoichiometric slabs performed in the grand canonical ensemble yield differences of the surface energies for the possible terminations as a function of the chemical potential in the reactive atmosphere above the surface and predict a transition between Ga- and Pd-terminated surfaces as a function of the chemical potential. The {100} surfaces are stoichiometric and uniquely defined. The calculated surface energies are identical to the average energies of the {100} surfaces of the pure metals. The {210} surfaces are also stoichiometric, with an energy very close to that of the {100} surfaces. Assuming that for the {111} surfaces the energies of different possible terminations are in a proportion equal to that of the concentration-weighted energies of the {111} surfaces of the pure metals, surface energies for all possible {111} terminations may be calculated. The preferable termination perpendicular to the A⟨111⟩ direction consists of a bilayer with three Ga atoms in the upper and three Pd atoms in the lower part. The surface energy of this termination further decreases if the Pd triplet is covered by additional Ga atom

Phobos - Surface density of impact craters

NASA Technical Reports Server (NTRS)

Thomas, P.; Veverka, J.

1977-01-01

Revised crater counts for Phobos are presented which are based on uniform Mariner 9 imagery and Duxbury's (1974) map of the satellite. The contiguous portion of the satellite's surface on which all craters down to the limiting resolution of 0.2 to 0.3 km in diameter would be expected to be identified is delineated and found to contain 87 identifiable craters larger than 0.2 km in diameter. Analysis of the crater size distribution shows that the surface appears to be saturated for craters exceeding 1 km in diameter but the crater counts definitely fall below the saturation curve for smaller craters. Reasons for this fall-off are considered, and it is noted that too few craters are visible in Mariner 9 images of Deimos to permit meaningful crater counts on that satellite's surface. It is concluded that, contrary to a previous assertion, the surfaces of Phobos and Deimos are not known to be saturated with craters larger than 0.2 km in diameter.

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

PubMed

Zaki, M F

2016-04-15

In this paper, low-density polyethylene (LDPE) was irradiated by argon ion with different fluences up to 10(15) ions/cm(2). The optical, chemical and hardness properties have been investigated using UV-Vis spectroscopy, Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM) and micro-indentation tester, respectively. The results showed the ion beam bombardment induced decreases in the transmittance of the irradiated polymer samples. This change in transmittance can be attributed to the formation of conjugated bonds i.e. possible formation of defects and/or carbon clusters. The indirect optical band gap decreased from 3.0 eV for the pristine sample to 2.3 eV for that sample irradiated with the highest fluence of the Ar ion beam. Furthermore, the number of carbon atoms and clusters increased with increasing Ar ion fluences. FTIR spectra showed the formation of new bands of the bombarded polymer samples. Furthermore, polar groups were created on the surface of the irradiated samples which refer to the increase of the hydrophilic nature of the surface of the irradiated samples. The Vicker's hardness increased from 4.9 MPa for the pristine sample to 17.9 MPa for those bombarded at the highest fluence. This increase is attributed to the increase in the crosslinking and alterations of the bombarded surface into hydrogenated amorphous carbon, which improves the hardness of the irradiated samples. The bombarded LDPE surfaces may be used in special applications to the field of the micro-electronic devices and shock absorbers. Copyright © 2016 Elsevier B.V. All rights reserved.

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

NASA Astrophysics Data System (ADS)

Zaki, M. F.

2016-04-01

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

A density functional theory study on the acetylene cyclotrimerization on Pd-modified Au(111) surface

NASA Astrophysics Data System (ADS)

Ren, Bohua; Dong, Xiuqin; Yu, Yingzhe; Zhang, Minhua

2017-10-01

Calculations based on the first-principle density functional theory were carried out to study the possible acetylene cyclotrimerization reactions on Pd-Au(111) surface and to investigate the effect of Au atom alloying with Pd. The adsorption of C2H2, C4H4, C6H6 and the PDOS of 4d orbitals of surface Pd and Au atoms were studied. The comparison of d-band center of Pd and Au atom before and after C2H2 or C4H4 adsorption suggests that these molecules affect the activity of Pd-Au(111) surface to some degree due to the high binding energy of the adsorption. In our study, the second neighboring Pd ensembles on Pd-Au(111) surface can adsorb two acetylene molecules on parallel-bridge site of two Au atoms and one Pd atom, respectively. Csbnd C bonds are parallel to each other and two acetylenes are adsorbed face to face to produce four-membered ring C4H4 firstly. The geometric effect and electronic effect of Pd-Au(111) surface with the second neighboring Pd ensembles both help to reduce this activation barrier.

Assessment of the Effects of Holding Time and Temperature on Escherichia coli Densities in Surface Water Samples

PubMed Central

Pope, Misty L.; Bussen, Michelle; Feige, Mary Ann; Shadix, Lois; Gonder, Sharon; Rodgers, Crystal; Chambers, Yildiz; Pulz, Jessica; Miller, Ken; Connell, Kevin; Standridge, Jon

2003-01-01

Escherichia coli is a routinely used microbiological indicator of water quality. To determine whether holding time and storage conditions had an effect on E. coli densities in surface water, studies were conducted in three phases, encompassing 24 sites across the United States and four commonly used monitoring methods. During all three phases of the study, E. coli samples were analyzed at time 0 and at 8, 24, 30, and 48 h after sample collection. During phase 1, when 4°C samples were evaluated by Colilert or by placing a membrane onto mFC medium followed by transfer to nutrient agar containing 4-methylumbelliferyl-β-d-glucuronide (mFC/NA-MUG), three of four sites showed no significant differences throughout the 48-h study. During phase 2, five of seven sites showed no significant difference between time 0 and 24 h by membrane filtration (mFC/NA-MUG). When evaluated by the Colilert method, five of seven sites showed no significant difference in E. coli density between time 0 and 48 h. During phase 3, 8 of 13 sites showed no significant differences in E. coli densities between time 0 and the 48-h holding time, regardless of method. Based on the results of these studies, it appears that if samples are held below 10°C and are not allowed to freeze, most surface water E. coli samples analyzed by commonly used methods beyond 8 h after sample collection can generate E. coli data comparable to those generated within 8 h of sample collection. Notwithstanding this conclusion, E. coli samples collected from surface waters should always be analyzed as soon as possible. PMID:14532081

Tropical deep convection and density current signature on surface pressure: comparison of idealized and real WRF simulations with infra-sounder measurements

NASA Astrophysics Data System (ADS)

Costantino, Lorenzo; Heinrich, Philippe

2013-04-01

In the framework of the ARISE (Atmospheric dynamics Research InfraStructure in Europe) project, which proposes to design a new infrastructure to integrate different atmospheric observation networks, we analyse moist deep convective processes responsible of intensive rainstorms in the tropics (making use of the Weather Research and Forecasting, WRF, numerical model) and compare the results with ground measurements of the CTBTO (Comprehensive nuclear-Test-Ban Treaty Organization) infra-sound stations in Ivory Coast. In this work, we investigate the life cycle of singlecell deep convective cloud trough a bi-dimensional, non-hydrostatic, limited-area simulation in simplified model configuration ("idealized case"), at high spatial and temporal resolution. In this way, we expect to resolve explicitly the convective cloud dynamics, avoiding the use of sometimes questionable parametrization (e.g. PBL and convective cumulus) schemes. We also perform a three-dimensional numerical experiment at coarser resolution, guided by real meteorological data of the tropical Ivory Coast region, to compare "real case" results with the infra-sounder measurements for the same area. Previous studies have shown that rain evaporation during intense precipitating events may cool the atmosphere and produce negative buoyancy that, together with falling rain, may give rise to particularly strong down-drafts (Betts, 1976, Tompkins, 2000). As the descending air column impacts the ground, it spreads out and creates a horizontal surface outflow (generally called "density current" or "cold pool") colder and denser than surrounding air. Results from the 2D idealized case show that temporal and horizontal resolution of 2 seconds and 250 meters is fine enough to produce a density current, that moves outward up to several kilometers from storm center. The increase in surface density (up to 2% higher than the base state) is followed by a sudden variation of surface temperature and an increase in horizontal

Adjusting the surface areal density of click-reactive azide groups by kinetic control of the azide substitution reaction on bromine-functional SAMs.

PubMed

Zhang, Shuo; Maidenberg, Yanir; Luo, Kai; Koberstein, Jeffrey T

2014-06-03

Azide-alkyne click chemistry has emerged as an important and versatile means for tethering a wide variety of guest molecules to virtually any substrate. In many of these applications, it is important to exercise control over the areal density of surface functional groups to achieve a desired areal density of the tethered guest molecule of interest. We demonstrate herein that the areal density of surface azide groups on flat germanium surfaces and nanoparticle substrates (silica and iron oxide) can be controlled kinetically by appropriately timed quenching of the S(N)2 substitution reaction of bromo-alkane-silane monolayers induced by the addition of sodium azide. The kinetics of the azide substitution reaction on monolayers formed on flat Ge substrates, determined by attenuated total reflection infrared spectroscopy (ATR-IR), are found to be identical to those for monolayers formed on both silica and iron oxide nanoparticles, the latter determined by transmission infrared spectroscopy. To validate the method, the percentages of surface bromine groups converted to azide groups after various reaction times were measured by quenching the S(N)2 reaction followed by analysis with ATR-IR (for Ge) and thermogravimetric analysis (after a subsequent click reaction with an alkyne-terminal polymer) for the nanoparticle substrates. The conversions found after quenching agree well with those expected from the standard kinetic curves. The latter result suggests that the kinetic method for the control of azide group areal density is a versatile means for functionalizing substrates with a prescribed areal density of azide groups for subsequent click reactions, and that the method is universal for any substrate, flat or nanoparticle, that can be modified with bromo-alkane-silane monolayers. Regardless of the surface geometry, we find that the azide substitution reaction is complete within 2-3 h, in sharp contrast to previous reports that indicate times of 48-60 h required for

Late-Time Mixing Sensitivity to Initial Broadband Surface Roughness in High-Energy-Density Shear Layers

DOE PAGES

Flippo, K. A.; Doss, F. W.; Kline, J. L.; ...

2016-11-23

While using a large volume high-energy-density fluid shear experiment ( 8.5 cm 3 ) at the National Ignition Facility, we have demonstrated for the first time the ability to significantly alter the evolution of a supersonic sheared mixing layer by controlling the initial conditions of that layer. Furthermore, by altering the initial surface roughness of the tracer foil, we demonstrate the ability to transition the shear mixing layer from a highly ordered system of coherent structures to a randomly ordered system with a faster growing mix layer, indicative of strong mixing in the layer at a temperature of severalmore » tens of electron volts and at near solid density. Moreover, simulations using a turbulent-mix model show good agreement with the experimental results and poor agreement without turbulent mix.« less

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

NASA Astrophysics Data System (ADS)

Lesparre, Nolwenn; Cabrera, Justo; Courbet, Christelle

2015-04-01

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

Biofilm Surface Density Determines Biocide Effectiveness

PubMed Central

Bas, Sara; Kramer, Mateja; Stopar, David

2017-01-01

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. PMID:29276508

Surface modified CF x cathode material for ultrafast discharge and high energy density

DOE PAGES

Dai, Yang; Zhu, Yimei; Cai, Sendan; ...

2014-11-10

Li/CF x primary possesses the highest energy density of 2180 W h kg⁻¹ among all primary lithium batteries. However, a key limitation for the utility of this type of battery is in its poor rate capability because the cathode material, CF x, is an intrinsically poor electronic conductor. Here, we report on our development of a controlled process of surface de-fluorination under mild hydrothermal conditions to modify the highly fluorinated CF x. The modified CF x, consisting of an in situ generated shell component of F-graphene layers, possesses good electronic conductivity and removes the transporting barrier for lithium ions, yieldingmore » a high-capacity performance and an excellent rate-capability. Indeed, a capacity of 500 mA h g⁻¹ and a maximum power density of 44 800 W kg⁻¹ can be realized at the ultrafast rate of 30 C (24 A g⁻¹), which is over one order of magnitude higher than that of the state-of-the-art primary lithium-ion batteries.« less

Electron density in surface barrier discharge emerging at argon/water interface: quantification for streamers and leaders

NASA Astrophysics Data System (ADS)

Cvetanović, Nikola; Galmiz, Oleksandr; Synek, Petr; Zemánek, Miroslav; Brablec, Antonín; Hoder, Tomáš

2018-02-01

Optical emission spectroscopy, fast intensified CCD imaging and electrical measurements were applied to investigate the basic plasma parameters of surface barrier discharge emerging from a conductive water electrode. The discharge was generated at the triple-line interface of atmospheric pressure argon gas and conductive water solution at the fused silica dielectrics using a sinusoidal high-voltage waveform. The spectroscopic methods of atomic line broadening and molecular spectroscopy were used to determine the electron densities and the gas temperature in the active plasma. These parameters were obtained for both applied voltage polarities and resolved spatially. Two different spectral signatures were identified in the spatially resolved spectra resulting in electron densities differing by two orders of magnitude. It is shown that two discharge mechanisms take a place: the streamer and the leader one, with electron densities of 1014 and 1016 cm-3, respectively. This spectroscopic evidence is supported by the combined diagnostics of electrical current measurements and phase-resolved intensified CCD camera imaging.

Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

DOE PAGES

Wang, Yun; Huang, Jingsong; Sumpter, Bobby G.; ...

2014-12-19

Organic/inorganic hybrid perovskite materials are highly attractive for dye-sensitized solar cells as demonstrated by their rapid advances in energy conversion efficiency. In this work, the structures, energetics, and electronic properties for a range of stoichiometric surfaces of the orthorhombic perovskite CH3NH3PbI3 are theoretically studied using density functional theory. Various possible spatially and constitutionally isomeric surfaces are considered by diversifying the spatial orientations and connectivities of surface Pb-I bonds. The comparison of the surface energies for the most stable configurations identified for various surfaces shows that the stabilities of stoichiometric surfaces are mainly dictated by the coordination numbers of surface atoms,more » which are directly correlated with the numbers of broken bonds. Additionally, Coulombic interactions between I anions and organic countercations on the surface also contribute to the stabilization. Electronic properties are compared between the most stable (100) surface and the bulk phase, showing generally similar features except for the lifted band degeneracy and the enhanced bandgap energy for the surface. These studies on the stoichiometric surfaces serve as the first step toward gaining a fundamental understanding of the interfacial properties in the current structural design of perovskite based solar cells, in order to achieve further breakthroughs in solar conversion efficiencies.« less

A first determination of the surface density of galaxy clusters at very low x-ray fluxes

NASA Technical Reports Server (NTRS)

Rosati, Piero; Della Ceca, Roberta; Burg, Richard; Norman, Colin; Giacconi, Riccardo

1995-01-01

We present the first results of a serendipitous search for clusters of galaxies in deep ROSAT position sensitive proportional counter (PSPC) pointed observations at high Galactic latitude. The survey is being carried out using a wavelet-based detection algorithm which is not biased against extended, low surface brightness sources. A new flux-diameter limited sample of 10 cluster candidates has been created from approximately 3 deg(exp 2) surveyed area. Preliminary CCD observations have revealed that a large fraction of these candidates correspond to a visible enhancement in the galaxy surface density, and several others have been identified from other surveys. We believe these sources to be either low- to moderate-redshift groups or intermediate- to high-redshift clusters. We show X-ray and optical images of some of the clusters identified to date. We present, for the first time, the derived number density of the galaxy clusters to a flux limit of 1 x 10(exp -14) ergs cm(exp -2) s(exp -1) (0.5-2.0 keV). This extends the log N-log S of previous cluster surveys by more than one decade in flux. Results are compared to theoretical predictions for cluster number counts.

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

PubMed

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

2015-06-17

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

High-density regular arrays of nanometer-scale rods formed on silicon surfaces via femtosecond laser irradiation in water.

PubMed

Shen, Mengyan; Carey, James E; Crouch, Catherine H; Kandyla, Maria; Stone, Howard A; Mazur, Eric

2008-07-01

We report on the formation of high-density regular arrays of nanometer-scale rods using femtosecond laser irradiation of a silicon surface immersed in water. The resulting surface exhibits both micrometer-scale and nanometer-scale structures. The micrometer-scale structure consists of spikes of 5-10 mum width, which are entirely covered by nanometer-scale rods that are roughly 50 nm wide and normal to the surface of the micrometer-scale spikes. The formation of the nanometer-scale rods involves several processes: refraction of laser light in highly excited silicon, interference of scattered and refracted light, rapid cooling in water, roughness-enhanced optical absorptance, and capillary instabilities.

Removal of nitric oxide by the highly reactive anatase TiO2 (001) surface: a density functional theory study.

PubMed

Zhao, Wenwen; Tian, Feng Hui; Wang, Xiaobin; Zhao, Linghuan; Wang, Yun; Fu, Aiping; Yuan, Shuping; Chu, Tianshu; Xia, Linhua; Yu, Jimmy C; Duan, Yunbo

2014-09-15

In this paper, density functional theory (DFT) calculation was employed to study the adsorption of nitric oxide (NO) on the highly reactive anatase TiO2 (001) surface. For comparison, the adsorption of NO on the (101) surface was also considered. Different from the physical adsorption on the (101) surface, NO molecules are found to chemisorb on the TiO2 (001) surface. The twofold coordinate oxygen atoms (O2c) on the anatase (001) surface are the active sites. Where NO is oxidized into a nitrite species (NO2(-)) trapping efficiently on the surface, with one of the surface Ti5c-O2c bonds adjacent to the adsorption site broken. Our results, therefore, supply a theoretical guidance to remove NO pollutants using highly reactive anatase TiO2 (001) facets. Copyright © 2014 Elsevier Inc. All rights reserved.

Influence of aspect ratio and surface defect density on hydrothermally grown ZnO nanorods towards amperometric glucose biosensing applications

NASA Astrophysics Data System (ADS)

Shukla, Mayoorika; Pramila; Dixit, Tejendra; Prakash, Rajiv; Palani, I. A.; Singh, Vipul

2017-11-01

In this work, hydrothermally grown ZnO Nanorods Array (ZNA) has been synthesized over Platinum (Pt) coated glass substrate, for biosensing applications. In-situ addition of strong oxidizing agent viz KMnO4 during hydrothermal growth was found to have profound effect on the physical properties of ZNA. Glucose oxidase (GOx) was later immobilized over ZNA by means of physical adsorption process. Further influence of varying aspect ratio, enzyme loading and surface defects on amperometric glucose biosensor has been analyzed. Significant variation in biosensor performance was observed by varying the amount of KMnO4 addition during the growth. Moreover, investigations revealed that the suppression of surface defects and aspect ratio variation of the ZNA played key role towards the observed improvement in the biosensor performance, thereby significantly affecting the sensitivity and response time of the fabricated biosensor. Among different biosensors fabricated having varied aspect ratio and surface defect density of ZNA, the best electrode resulted into sensitivity and response time to be 18.7 mA cm-2 M-1 and <5 s respectively. The observed results revealed that apart from high aspect ratio nanostructures and the extent of enzyme loading, surface defect density also hold a key towards ZnO nanostructures based bio-sensing applications.

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Concentration and density changes at an electrode surface and the principle of unchanging total concentration

DOE PAGES

Stephen W. Feldberg; Lewis, Ernie R.

2016-02-17

In this study, the principle of unchanging total concentration as described by Oldham and Feldberg [J. Phys. Chem. B, 103, 1699 (1999)] is invoked to analyze systems comprising a redox pair (X z1 1 and X z2 2) plus one or more non-electroactive species (X z3 3,X z4 4...X zjmax jmax) where X zj j is the j th species with charge z j and concentration; c j. The principle states that if the diffusion coefficients for all species are identical and mass transport is governed by the Nernst-Planck expression, the total concentration does not change during any electrochemical perturbation,more » i.e.: Σ jmax j=1[X zj j]=Σ jmax j=1 c j = S P With this principle we deduce the electrochemically induced difference between the surface and bulk concentrations for each species. Those concentration differences are translated into density differences which are a function of the density of the solvent and of the concentration differences, molecular masses and the standard partial molar volumes of all species. Those density differences in turn can induce convection that will ultimately modify the observed current. However, we did not attempt to quantify details of the natural convection and current modification produced by those density differences.« less

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

PubMed

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

2012-02-28

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

Molecular Gibbs Surface Excess and CO2-Hydrate Density Determine the Strong Temperature- and Pressure-Dependent Supercritical CO2-Brine Interfacial Tension.

PubMed

Ji, Jiayuan; Zhao, Lingling; Tao, Lu; Lin, Shangchao

2017-06-29

In CO 2 geological storage, the interfacial tension (IFT) between supercritical CO 2 and brine is critical for the storage capacitance design to prevent CO 2 leakage. IFT relies not only on the interfacial molecule properties but also on the environmental conditions at different storage sites. In this paper, supercritical CO 2 -NaCl solution systems are modeled at 343-373 K and 6-35 MPa under the salinity of 1.89 mol/L using molecular dynamics simulations. After computing and comparing the molecular density profile across the interface, the atomic radial distribution function, the molecular orientation distribution, the molecular Gibbs surface excess (derived from the molecular density profile), and the CO 2 -hydrate number density under the above environmental conditions, we confirm that only the molecular Gibbs surface excess of CO 2 molecules and the CO 2 -hydrate number density correlate strongly with the temperature- and pressure-dependent IFTs. We also compute the populations of two distinct CO 2 -hydrate structures (T-type and H-type) and attribute the observed dependence of IFTs to the dominance of the more stable, surfactant-like T-type CO 2 -hydrates at the interface. On the basis of these new molecular mechanisms behind IFT variations, this study could guide the rational design of suitable injecting environmental pressure and temperature conditions. We believe that the above two molecular-level metrics (Gibbs surface excess and hydrate number density) are of great fundamental importance for understanding the supercritical CO 2 -water interface and engineering applications in geological CO 2 storage.

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Variant surface glycoprotein density defines an immune evasion threshold for African trypanosomes undergoing antigenic variation.

PubMed

Pinger, Jason; Chowdhury, Shanin; Papavasiliou, F Nina

2017-10-10

Trypanosoma brucei is a protozoan parasite that evades its host's adaptive immune response by repeatedly replacing its dense variant surface glycoprotein (VSG) coat from its large genomic VSG repertoire. While the mechanisms regulating VSG gene expression and diversification have been examined extensively, the dynamics of VSG coat replacement at the protein level, and the impact of this process on successful immune evasion, remain unclear. Here we evaluate the rate of VSG replacement at the trypanosome surface following a genetic VSG switch, and show that full coat replacement requires several days to complete. Using in vivo infection assays, we demonstrate that parasites undergoing coat replacement are only vulnerable to clearance via early IgM antibodies for a limited time. Finally, we show that IgM loses its ability to mediate trypanosome clearance at unexpectedly early stages of coat replacement based on a critical density threshold of its cognate VSGs on the parasite surface. Trypanosoma brucei evades the host immune system through replacement of a variant surface glycoprotein (VSG) coat. Here, the authors show that VSG replacement takes several days to complete, and the parasite is vulnerable to the host immune system for a short period of time during the process.

Adsorption and ring-opening of lactide on the chiral metal surface Pt(321)S studied by density functional theory

NASA Astrophysics Data System (ADS)

Franke, J.-H.; Kosov, D. S.

2015-01-01

We study the adsorption and ring-opening of lactide on the naturally chiral metal surface Pt(321)S. Lactide is a precursor for polylactic acid ring-opening polymerization, and Pt is a well known catalyst surface. We study, here, the energetics of the ring-opening of lactide on a surface that has a high density of kink atoms. These sites are expected to be present on a realistic Pt surface and show enhanced catalytic activity. The use of a naturally chiral surface also enables us to study potential chiral selectivity effects of the reaction at the same time. Using density functional theory with a functional that includes the van der Waals forces in a first-principles manner, we find modest adsorption energies of around 1.4 eV for the pristine molecule and different ring-opened states. The energy barrier to be overcome in the ring-opening reaction is found to be very small at 0.32 eV and 0.30 eV for LL- and its chiral partner DD-lactide, respectively. These energies are much smaller than the activation energy for a dehydrogenation reaction of 0.78 eV. Our results thus indicate that (a) ring-opening reactions of lactide on Pt(321) can be expected already at very low temperatures, and Pt might be a very effective catalyst for this reaction; (b) the ring-opening reaction rate shows noticeable enantioselectivity.

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

NASA Astrophysics Data System (ADS)

Beydoun, Hassan; Polen, Michael; Sullivan, Ryan C.

2016-10-01

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

Surface impedance and optimum surface resistance of a superconductor with an imperfect surface

NASA Astrophysics Data System (ADS)

Gurevich, Alex; Kubo, Takayuki

2017-11-01

We calculate a low-frequency surface impedance of a dirty, s -wave superconductor with an imperfect surface incorporating either a thin layer with a reduced pairing constant or a thin, proximity-coupled normal layer. Such structures model realistic surfaces of superconducting materials which can contain oxide layers, absorbed impurities, or nonstoichiometric composition. We solved the Usadel equations self-consistently and obtained spatial distributions of the order parameter and the quasiparticle density of states which then were used to calculate a low-frequency surface resistance Rs(T ) and the magnetic penetration depth λ (T ) as functions of temperature in the limit of local London electrodynamics. It is shown that the imperfect surface in a single-band s -wave superconductor results in a nonexponential temperature dependence of Z (T ) at T ≪Tc which can mimic the behavior of multiband or d -wave superconductors. The imperfect surface and the broadening of the gap peaks in the quasiparticle density of states N (ɛ ) in the bulk give rise to a weakly temperature-dependent residual surface resistance. We show that the surface resistance can be optimized and even reduced below its value for an ideal surface by engineering N (ɛ ) at the surface using pair-breaking mechanisms, particularly by incorporating a small density of magnetic impurities or by tuning the thickness and conductivity of the normal layer and its contact resistance. The results of this work address the limit of Rs in superconductors at T ≪Tc , and the ways of engineering the optimal density of states by surface nanostructuring and impurities to reduce losses in superconducting microresonators, thin-film strip lines, and radio-frequency cavities for particle accelerators.

Impact of surface grafting density of PEG macromolecules on dually fluorescent silica nanoparticles used for the in vivo imaging of subcutaneous tumors.

PubMed

Adumeau, Laurent; Genevois, Coralie; Roudier, Lydia; Schatz, Christophe; Couillaud, Franck; Mornet, Stéphane

2017-06-01

In the context of systematically administered nanomedicines, the physicochemistry of NP surfaces must be controlled as a prerequisite to improve blood circulation time, and passive and active targeting. In particular, there is a real need to develop NP stealth and labelling for both in vivo and microscopic fluorescence imaging in a mice model. We have synthesized NIR/red dually fluorescent silica nanoparticles of 19nm covalently covered by a PEG layer of different grafting density in the brush conformational regime by using a reductive amination reaction. These particles were characterized by TEM, DRIFT, DLS, TGA, ζ potential measurements, UV-vis and fluorescence spectroscopy. Prostate tumors were generated in mice by subcutaneous injection of RM1-CMV-Fluc cells. Tumor growth was monitored by BLI after a D-luciferin injection. Four samples of PEGylated fluorescent NPs were individually intravenously injected into 6 mice (N=6, total 24 mice). Nanoparticle distribution was investigated using in vivo fluorescence reflectance imaging (FRI) over 48h and microscopy imaging was employed to localize the NPs within tumors in vitro. Fluorescent NP accumulation, due to the enhanced permeability and retention (EPR) effect, increases gradually as a function of increased PEG surface grafting density with a huge difference observed for the highest density grafting. For the highest grafting density, a blood circulation time of up to 24h was observed with a strong reduction in uptake by the liver. In vivo experimental results suggest that the biodistribution of NPs is very sensitive to slight variations in surface grafting density when the NPs present a high curvature radius. This study underlines the need to compensate a high curvature radius with a PEG-saturated NP surface to improve blood circulation and accumulation within tumors through the EPR effect. Dually fluorescent NPs PEGylated to saturation display physical properties useful for assessing the susceptibility of tumors

Surface-Height Determination of Crevassed Glaciers-Mathematical Principles of an Autoadaptive Density-Dimension Algorithm and Validation Using ICESat-2 Simulator (SIMPL) Data

NASA Technical Reports Server (NTRS)

Herzfeld, Ute C.; Trantow, Thomas M.; Harding, David; Dabney, Philip W.

2017-01-01

Glacial acceleration is a main source of uncertainty in sea-level-change assessment. Measurement of ice-surface heights with a spatial and temporal resolution that not only allows elevation-change calculation, but also captures ice-surface morphology and its changes is required to aid in investigations of the geophysical processes associated with glacial acceleration.The Advanced Topographic Laser Altimeter System aboard NASAs future ICESat-2 Mission (launch 2017) will implement multibeam micropulse photon-counting lidar altimetry aimed at measuring ice-surface heights at 0.7-m along-track spacing. The instrument is designed to resolve spatial and temporal variability of rapidly changing glaciers and ice sheets and the Arctic sea ice. The new technology requires the development of a new mathematical algorithm for the retrieval of height information.We introduce the density-dimension algorithm (DDA) that utilizes the radial basis function to calculate a weighted density as a form of data aggregation in the photon cloud and considers density an additional dimension as an aid in auto-adaptive threshold determination. The auto-adaptive capability of the algorithm is necessary to separate returns from noise and signal photons under changing environmental conditions. The algorithm is evaluated using data collected with an ICESat-2 simulator instrument, the Slope Imaging Multi-polarization Photon-counting Lidar, over the heavily crevassed Giesecke Braer in Northwestern Greenland in summer 2015. Results demonstrate that ICESat-2 may be expected to provide ice-surface height measurements over crevassed glaciers and other complex ice surfaces. The DDA is generally applicable for the analysis of airborne and spaceborne micropulse photon-counting lidar data over complex and simple surfaces.

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

PubMed

Iwasa, Kenjiro; Reddi, A Hari

2017-07-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-11-01

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

The Sapphire (0001) Surface, Clean and with d-metal Overlayers: Density Functional - LDA Results

NASA Astrophysics Data System (ADS)

Verdozzi, C.; Jennison, D. R.; Schultz, P. A.; Sears, M. P.

1998-03-01

Previous theoretical work for the a-Al2O3(0001) surface mostly used very thin slabs, and limited theoretical information is available on the binding of metal overlayers. Also, no systematic information is available about the dependence of the metal-ceramic interaction on metal coverage. We present here results using the local density approximation for the structural and electronic properties of the a-Al2O3(0001) surface, with and without d-metal overlayers Pt, Ag, Cu, and with sufficiently thick slabs to find the bottom of the unusually large and deep surface relaxation in this material. Our thick slab site-optimized calculations are performed for 1, 2/3 and 1/3 monolayer (ML) coverage. The adhesion energy and the nature of the interfacial bond vary greatly with metal coverage and can be understood in terms of the relative roles of the surface Madelung potential and the strength of the lateral metal-metal bond. Our study should in principle succeed in bracketing the phenomenology of adhesion and wetting at least for the right-most part of the d-metal periodic table. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000. Corresponding author: claudio@sandia.gov.

Correlation of corneal thickness, endothelial cell density and anterior chamber depth with ocular surface temperature in normal subjects.

PubMed

Pattmöller, Johanna; Wang, Jiong; Zemova, Elena; Seitz, Berthold; Eppig, Timo; Langenbucher, Achim; Szentmáry, Nóra

2015-09-01

To analyze corneal surface temperature profile in a young and healthy study population and to determine the impact of corneal thickness (CT), anterior chamber depth (ACD), and endothelial cell density (ECD) on surface temperature. In this prospective, single-center study 61 healthy right eyes of 61 subjects without tear film pathologies (mean age 24.9 ± 6.7 years) were recruited. Ocular surface temperature (OST) was measured with the Ocular Surface Thermographer TG-1000. From Pentacam HR CT and ACD, and from specular microscopy ECD and central corneal thickness (CCT) were acquired. From the raw measurement data (OST, CT and ACD) we extracted a) local OST the corneal center and 3mm away from the center at the 3, 6, and 9 o'clock positions, and b) Zernike parameters Z1, Z2 and Z3 to evaluate the general temperature profile within a 6mm circular area around the center. Overall, there was no correlation between OST and CT, ACD or ECD. Local OST did not correlate with CT at any measurement position. On average local OST was highest at measurement positions where CT was lowest, but without reaching statistical significance. Baseline OST was highest at thin corneal regions and temperature decay over time was smallest in those regions. Z1, Z2 and Z3 correlated well with CT. In healthy subjects corneal thickness, endothelial cell density and anterior chamber depth have no effect on corneal surface temperature. The general temperature profile seems to be influenced by the corneal thickness profile effecting a higher temperature and lower decay at thinner corneal regions. Copyright © 2014. Published by Elsevier GmbH.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Analysis of density and epitopes of D antigen on the surface of erythrocytes from DEL phenotypic individuals carrying the RHD1227A allele.

PubMed

Gu, Juan; Sun, An-Yuan; Wang, Xue-Dong; Shao, Chao-Peng; Li, Zheng; Huang, Li-Hua; Pan, Zhao-Lin; Wang, Qing-Ping; Sun, Guang-Ming

2014-04-01

The characteristics of the D antigen are important as they influence the immunogenicity of D variant cells. Several studies on antigenic sites have been reported in normal D positive, weak D and partial D cases, including a comprehensive analysis of DEL types in Caucasians. The aim of this study was to assess D antigen density and epitopes on the erythrocyte surface of Asian type DEL phenotypic individuals carrying the RHD1227A allele in the Chinese population. A total of 154 DEL phenotypic individuals carrying the RHD1227A allele were identified through adsorption and elution tests and polymerase chain reaction analysis with sequence-specific primers in the Chinese population. D antigen density on the erythrocyte surface of these individuals was detected using a flow cytometric method. An erythrocyte sample with known D antigen density was used as a standard. Blood samples from D-negative and D-positive individuals were used as controls. In addition, D antigen epitopes on the erythrocyte surface of DEL individuals carrying the RHD1227A allele were investigated with 18 monoclonal anti-D antibodies specific for different D antigen epitopes. The means of the median fluorescence intensity of D antigen on the erythrocyte membrane surface of D-negative, D-positive and DEL individuals were 2.14±0.25, 193.61±11.43 and 2.45±0.82, respectively. The DEL samples were estimated to have approximately 22 D antigens per cell. The samples from all 154 DEL individuals reacted positively with 18 monoclonal anti-D antibodies specific for different D antigen epitopes. In this study, D antigen density on the erythrocyte surface of DEL individuals carrying the RHD1227A allele was extremely low, there being only very few antigenic molecules per cell, but the D antigen epitopes were grossly complete.

Direct vs. indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: a density functional study.

PubMed

Mahata, Arup; Rai, Rohit K; Choudhuri, Indrani; Singh, Sanjay K; Pathak, Biswarup

2014-12-21

Density functional theory (DFT) calculations are performed to understand and address the previous experimental results that showed the reduction of nitrobenzene to aniline prefers direct over indirect reaction pathways irrespective of the catalyst surface. Nitrobenzene to aniline conversion occurs via the hydroxyl amine intermediate (direct pathway) or via the azoxybenzene intermediate (indirect pathway). Through our computational study we calculated the spin polarized and dispersion corrected reaction energies and activation barriers corresponding to various reaction pathways for the reduction of nitrobenzene to aniline over a Ni catalyst surface. The adsorption behaviour of the substrate, nitrobenzene, on the catalyst surface was also considered and the energetically most preferable structural orientation was elucidated. Our study indicates that the parallel adsorption behaviour of the molecules over a catalyst surface is preferable over vertical adsorption behaviour. Based on the reaction energies and activation barrier of the various elementary steps involved in direct or indirect reaction pathways, we find that the direct reduction pathway of nitrobenzene over the Ni(111) catalyst surface is more favourable than the indirect reaction pathway.

Surface reconstruction of InAs (001) depending on the pressure and temperature examined by density functional thermodynamics.

PubMed

Yeu, In Won; Park, Jaehong; Han, Gyuseung; Hwang, Cheol Seong; Choi, Jung-Hae

2017-09-06

A detailed understanding of the atomic configuration of the compound semiconductor surface, especially after reconstruction, is very important for the device fabrication and performance. While there have been numerous experimental studies using the scanning probe techniques, further theoretical studies on surface reconstruction are necessary to promote the clear understanding of the origins and development of such subtle surface structures. In this work, therefore, a pressure-temperature surface reconstruction diagram was constructed for the model case of the InAs (001) surface considering both the vibrational entropy and configurational entropy based on the density functional theory. Notably, the equilibrium fraction of various reconstructions was determined as a function of the pressure and temperature, not as a function of the chemical potential, which largely facilitated the direct comparison with the experiments. By taking into account the entropy effects, the coexistence of the multiple reconstructions and the fractional change of each reconstruction by the thermodynamic condition were predicted and were in agreement with the previous experimental observations. This work provides the community with a useful framework for such type of theoretical studies.

Improved atmospheric density estimation for ANDE-2 satellites using drag coefficients obtained from gas-surface interaction equations

NASA Astrophysics Data System (ADS)

Flanagan, Harold Patrick

A major issue in the process of predicting the future position of satellites in low earth orbit (LEO) is that the drag coefficient of a satellite is generally not precisely known throughout the satellite's lifespan. One reason for this problem is that as a satellite travels through the Earth's thermosphere, variations in the composition of the thermosphere directly affect the drag coefficient of the satellite. The greatest amount of uncertainty in the drag coefficient from these variations in the thermosphere comes from the amount of atomic oxygen that covers the satellites surface as the satellite descends to lower altitudes. This percent surface coverage of atomic oxygen directly affects the interaction between the surface of the satellite and the gas through which it is passing. The work performed in this thesis determines the drag coefficients of the ANDE-2 satellites over their life spans by using satellite laser ranging (SLR) data of the ANDE-2 satellites in unison with gas-surface interaction equations. The fractional coverage of atomic oxygen is determined by using empirically determined data and semi-empirical models that attempt to predict the fractional coverage of oxygen relative to the composition of the atmosphere. These drag coefficients are then used to determine the atmospheric densities experienced by these satellites over various days, so that inaccuracies in the atmospheric models can be observed. The drag coefficients of the ANDE-2 satellites decrease throughout the satellites' life, and vary most due to changes in the temperature and density of the atmosphere. The greatest uncertainty in the atmosphere's composition occurs at lower altitudes at the end of ANDE-2's life.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Global surface density of water mass variations by using a two-step inversion by cumulating daily satellite gravity information

NASA Astrophysics Data System (ADS)

Ramillien, Guillaume; Frappart, Frédéric; Seoane, Lucia

2016-04-01

We propose a new method to produce time series of global maps of surface mass variations by progressive integration of daily geopotential variations measured by orbiting satellites. In the case of the GRACE mission, these geopotential variations can be determined from very accurate inter-satellite K-Band Range Rate (KBRR) measurements of 5-second daily orbits. In particular, the along-track gravity contribution of hydrological mass changes is extracted by removing de-aliasing models for static field, atmosphere, oceans mass variations (including periodical tides), as well as polar movements. Our determination of surface mass sources is composed of two successive dependent Kalman filter stages. The first one consists of reducing the satellite-based potential anomalies by adjusting the longest spatial wavelengths (i.e., low-degree spherical harmonics lower than 2). In the second stage, the residual potential anomalies from the previous stage are used to recover surface mass density changes - in terms of Equivalent-Water Height (EWH) - over a global network of juxtaposed triangular elements. These surface tiles of ~100,000 km x km (or equivalently 330 km by 330 km) are defined to be of equal areas over the terrestrial sphere. However they can be adapted to the local geometry of the surface mass. Our global approach was tested by inverting geopotential data, and successfully applied to estimate time-varying surface mass densities from real GRACE-based residuals. This strategy of combined Kalman filter-type inversions can also be useful for exploring the possibility of improving time and space resolutions for ocean and land studies that would be hopefully brought by future low altitude geodetic missions.

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

PubMed

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

2015-09-15

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

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

PubMed

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

2017-03-01

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

Density functional theory study of defect energies and space charge distribution at a solid-oxide electrolyte surface

NASA Astrophysics Data System (ADS)

Han, Chu; Bongiorno, Angelo

2014-03-01

Yttrium-doped barium zirconate (BZY) is a proton conducting electrolyte forming a class of novel materials for new generation of solid oxide fuel cells, for hydrogen separation and purification, and for electrolysis of water. Here we use density functional theory calculations to compute the energy of protons and oxygen vacancies at the surface and in the bulk of lightly Y-doped BZY materials. We found that protons are energetically more stable at the surface termination than in the bulk of BZY by about 1 eV. In contrast, doubly-positively charged oxygen vacancies are found to form iso-energetic defects at both the terminal surface layer and in the bulk of BZY, while in the sub-surface region the defect energy raises by about 1 eV with respect to the value in the bulk. The energetic behavior of protons and oxygen vacancies in the near surface region of BZY is attributed to the competition of strain and electrostatic effects. Lattice model representations of BZY surfaces are then used in combination with Monte Carlo simulations to solve the Poisson-Boltzmann equation and investigate the implication of the results above on the structure of the space charge region at the surface of BZY materials.

On the surface density of X-ray selected BL Lacertae objects

NASA Technical Reports Server (NTRS)

Maccacaro, T.; Gioia, I. M.; Maccagni, D.; Stocke, J. T.

1984-01-01

Only a handful of BL Lac objects have been found as a result of systematic optical identification of serendipitous Einstein X-ray sources. By combining the data from two flux-limited complete X-ray surveys (the HEAO 1 A-2 and the Einstein Observatory Medium Sensitivity Survey) the surface density of X-ray emitting BL Lac objects is evaluated as a function of their X-ray flux. It is found that a single power law is not an acceptable representation of the BL Lac objects' X-ray log N-log S. The number-flux relationship is consistent with the Euclidean slope at 'high' flux levels but shows a drastic flattnring below fluxes of the order of 10 to the -12th ergs per sq cm/s. The implications of this result are briefly discussed with respect to the luminosity function, the cosmological evolution, and the X-ray to optical flux ratio in BL Lac objects.

Fast Disinfecting Antimicrobial Surfaces

PubMed Central

Madkour, Ahmad E.; Dabkowski, Jeffery M.; Nüsslein, Klaus; Tew, Gregory N.

2013-01-01

Silicon wafers and glass surfaces were functionalized with facially amphiphilic antimicrobial copolymers using the “grafting from” technique. Surface initiated atom transfer radical polymerization (ATRP) was used to grow poly(butylmethacrylate)-co-poly(Boc-aminoethyl methacrylate) from the surfaces. Upon Boc-deprotection, these surfaces became highly antimicrobial and killed S. aureus and E. coli 100% in less than 5 min. The molecular weight and grafting density of the polymer were controlled by varying the polymerization time and initiator surface density. Antimicrobial studies showed that the killing efficiency of these surfaces was independent of polymer layer thickness or grafting density within the range of surfaces studied. PMID:19177651

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

NASA Astrophysics Data System (ADS)

Qin, Dan; Ge, Xu-Jin; Lü, Jing-Tao

2018-05-01

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

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

PubMed

Mesin, Luca

2015-02-01

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

47 CFR 25.208 - Power flux density limits.

Code of Federal Regulations, 2014 CFR

2014-10-01

... COMMUNICATIONS Technical Standards § 25.208 Power flux density limits. (a) In the band 3650-4200 MHz, the power flux density at the Earth's surface produced by emissions from a space station for all conditions and... and 10.7-11.7 GHz for NGSO FSS space stations, the power flux-density at the Earth's surface produced...

Insights from Synthetic Star-forming Regions. II. Verifying Dust Surface Density, Dust Temperature, and Gas Mass Measurements With Modified Blackbody Fitting

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

Koepferl, Christine M.; Robitaille, Thomas P.; Dale, James E., E-mail: koepferl@usm.lmu.de

We use a large data set of realistic synthetic observations (produced in Paper I of this series) to assess how observational techniques affect the measurement physical properties of star-forming regions. In this part of the series (Paper II), we explore the reliability of the measured total gas mass, dust surface density and dust temperature maps derived from modified blackbody fitting of synthetic Herschel observations. We find from our pixel-by-pixel analysis of the measured dust surface density and dust temperature a worrisome error spread especially close to star formation sites and low-density regions, where for those “contaminated” pixels the surface densitiesmore » can be under/overestimated by up to three orders of magnitude. In light of this, we recommend to treat the pixel-based results from this technique with caution in regions with active star formation. In regions of high background typical in the inner Galactic plane, we are not able to recover reliable surface density maps of individual synthetic regions, since low-mass regions are lost in the far-infrared background. When measuring the total gas mass of regions in moderate background, we find that modified blackbody fitting works well (absolute error: + 9%; −13%) up to 10 kpc distance (errors increase with distance). Commonly, the initial images are convolved to the largest common beam-size, which smears contaminated pixels over large areas. The resulting information loss makes this commonly used technique less verifiable as now χ {sup 2} values cannot be used as a quality indicator of a fitted pixel. Our control measurements of the total gas mass (without the step of convolution to the largest common beam size) produce similar results (absolute error: +20%; −7%) while having much lower median errors especially for the high-mass stellar feedback phase. In upcoming papers (Paper III; Paper IV) of this series we test the reliability of measured star formation rate with direct and indirect

Hypersonic low-density solutions of the Navier-Stokes equations with chemical nonequilibrium and multicomponent surface slip

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Simmonds, A. L.

1986-01-01

Solutions of the Navier-Stokes equations with chemical nonequilibrium and multicomponent surface slip are presented along the stagnation streamline under low-density hypersonic flight conditions. The conditions analyzed are those encountered by the nose region of the Space Shuttle Orbiter during reentry. A detailed comparison of the Navier-Stokes (NS) results is made with the viscous shock-layer (VSL) and Direct Simulation Monte Carlo (DSMC) predictions. With the inclusion of surface-slip boundary conditions in NS calculations, the surface heat transfer and other flow field quantities adjacent to the surface are predicted favorably with the DSMC calculations from 75 km to 115 km in altitude. Therefore, the practical range for the applicability of Navier-Stokes solutions is much wider than previously thought. This is appealing because the continuum (NS and VSL) methods are commonly used to solve the fluid flow problems and are less demanding in terms of computer resource requirements than the noncontinuum (DSMC) methods. The NS solutions agree well with the VSL results for altitudes less than 92 km. An assessment is made of the frozen flow approximation employed in the VSL calculations.

1 μm-thickness ultra-flexible and high electrode-density surface electromyogram measurement sheet with 2 V organic transistors for prosthetic hand control.

PubMed

Fuketa, Hiroshi; Yoshioka, Kazuaki; Shinozuka, Yasuhiro; Ishida, Koichi; Yokota, Tomoyuki; Matsuhisa, Naoji; Inoue, Yusuke; Sekino, Masaki; Sekitani, Tsuyoshi; Takamiya, Makoto; Someya, Takao; Sakurai, Takayasu

2014-12-01

A 64-channel surface electromyogram (EMG) measurement sheet (SEMS) with 2 V organic transistors on a 1 μm-thick ultra-flexible polyethylene naphthalate (PEN) film is developed for prosthetic hand control. The surface EMG electrodes must satisfy the following three requirements; high mechanical flexibility, high electrode density and high signal integrity. To achieve high electrode density and high signal integrity, a distributed and shared amplifier (DSA) architecture is proposed, which enables an in-situ amplification of the myoelectric signal with a fourfold increase in EMG electrode density. In addition, a post-fabrication select-and-connect (SAC) method is proposed to cope with the large mismatch of organic transistors. The proposed SAC method reduces the area and the power overhead by 96% and 98.2%, respectively, compared with the use of conventional parallel transistors to reduce the transistor mismatch by a factor of 10.

Crystal Face Distributions and Surface Site Densities of Two Synthetic Goethites: Implications for Adsorption Capacities as a Function of Particle Size.

PubMed

Livi, Kenneth J T; Villalobos, Mario; Leary, Rowan; Varela, Maria; Barnard, Jon; Villacís-García, Milton; Zanella, Rodolfo; Goodridge, Anna; Midgley, Paul

2017-09-12

Two synthetic goethites of varying crystal size distributions were analyzed by BET, conventional TEM, cryo-TEM, atomic resolution STEM and HRTEM, and electron tomography in order to determine the effects of crystal size, shape, and atomic scale surface roughness on their adsorption capacities. The two samples were determined by BET to have very different site densities based on Cr VI adsorption experiments. Model specific surface areas generated from TEM observations showed that, based on size and shape, there should be little difference in their adsorption capacities. Electron tomography revealed that both samples crystallized with an asymmetric {101} tablet habit. STEM and HRTEM images showed a significant increase in atomic-scale surface roughness of the larger goethite. This difference in roughness was quantified based on measurements of relative abundances of crystal faces {101} and {201} for the two goethites, and a reactive surface site density was calculated for each goethite. Singly coordinated sites on face {210} are 2.5 more dense than on face {101}, and the larger goethite showed an average total of 36% {210} as compared to 14% for the smaller goethite. This difference explains the considerably larger adsorption capacitiy of the larger goethite vs the smaller sample and points toward the necessity of knowing the atomic scale surface structure in predicting mineral adsorption processes.

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

NASA Astrophysics Data System (ADS)

Kroonblawd, Matthew; Goldman, Nir

2017-06-01

First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for reactions that are fast relative to DFT simulation times (<10 ps), but the effects on slow reactions and the free energy surface are not well-known. We present a force matching approach to improve the chemical accuracy of DFTB. Accelerated sampling techniques are combined with path collective variables to generate the reference DFT data set and validate fitted DFTB potentials. Accuracy of force-matched DFTB free energy surfaces is assessed for slow peptide-forming reactions by direct comparison to DFT for particular paths. Extensions to model prebiotic chemistry under shock conditions are discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Effect of Ionic Strength and Surface Charge Density on the Kinetics of Cellulose Nanocrystal Thin Film Swelling.

PubMed

Reid, Michael S; Kedzior, Stephanie A; Villalobos, Marco; Cranston, Emily D

2017-08-01

This work explores cellulose nanocrystal (CNC) thin films (<50 nm) and particle-particle interactions by investigating film swelling in aqueous solutions with varying ionic strength (1-100 mM). CNC film hydration was monitored in situ via surface plasmon resonance, and the kinetics of liquid uptake were quantified. The contribution of electrostatic double-layer forces to film swelling was elucidated by using CNCs with different surface charges (anionic sulfate half ester groups, high and low surface charge density, and cationic trimethylammonium groups). Total water uptake in the thin films was found to be independent of ionic strength and surface chemistry, suggesting that in the aggregated state van der Waals forces dominate over double-layer forces to hold the films together. However, the rate of swelling varied significantly. The water uptake followed Fickian behavior, and the measured diffusion constants decreased with the ionic strength gradient between the film and the solution. This work highlights that nanoparticle interactions and dispersion are highly dependent on the state of particle aggregation and that the rate of water uptake in aggregates and thin films can be tailored based on surface chemistry and solution ionic strength.

Surface glycosylation of poly(3-hydroxybutyrate-co-4-hydroxybutyrate) membrane for selective adsorption of low-density lipoprotein.

PubMed

Wang, Wei; Lan, Ping

2014-01-01

A novel method of constructing a glycosylated surface on poly(3-hydroxybutyrate-co-4-hydroxybutyrate) [P(3HB-co-4HB)] membrane surface for the selective adsorption of low-density lipoprotein (LDL) was developed, which involved the photoinduced graft polymerization of acrylic acid followed by the chemical binding of carboxyl groups with glucosamine in the presence of 1-ethyl-3-(dimethyl-aminopropyl) carbodiimide hydrochloride and N-hydroxy-succinimide. The chemical structures of the fabricated membranes were characterized by attenuated total reflectance Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Zeta potential and water contact angle measurements were performed to investigate the surface charge and wettability of the membranes, respectively. An enzyme linked immunosorbent assay was used to measure the LDL adsorption on the plain and modified membrane surfaces. It was found that the surface glycosylation of P(3HB-co-4HB) membrane greatly enhanced the affinity interactions with LDL and the absorbed LDL could be easily desorbed with eluents, indicating a specific and reversible binding of LDL to the surface. Furthermore, the hemocompatibility of glycosylated membrane was improved as examined by platelet adhesion. The results suggest that the glycosylated P(3HB-co-4HB) membrane is promising for application in LDL apheresis therapy.

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

PubMed

Sezen, Meltem; Bakan, Feray

2015-12-01

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

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111)

NASA Astrophysics Data System (ADS)

Liu, Zhi-Pan; Hu, P.; Lee, Ming-Hsien

2003-09-01

Hydrogenation reaction, as one of the simplest association reactions on surfaces, is of great importance both scientifically and technologically. They are essential steps in many industrial processes in heterogeneous catalysis, such as ammonia synthesis (N2+3H2→2NH3). Many issues in hydrogenation reactions remain largely elusive. In this work, the NHx (x=0,1,2) hydrogenation reactions (N+H→NH, NH+H→NH2 and NH2+H→NH3) on Rh(111) are used as a model system to study the hydrogenation reactions on metal surfaces in general using density-functional theory. In addition, C and O hydrogenation (C+H→CH and O+H→OH) and several oxygenation reactions, i.e., C+O, N+O, O+O reactions, are also calculated in order to provide a further understanding of the barrier of association reactions. The reaction pathways and the barriers of all these reactions are determined and reported. For the C, N, NH, and O hydrogenation reactions, it is found that there is a linear relationship between the barrier and the valency of R (R=C, N, NH, and O). Detailed analyses are carried out to rationalize the barriers of the reactions, which shows that: (i) The interaction energy between two reactants in the transition state plays an important role in determining the trend in the barriers; (ii) there are two major components in the interaction energy: The bonding competition and the direct Pauli repulsion; and (iii) the Pauli repulsion effect is responsible for the linear valency-barrier trend in the C, N, NH, and O hydrogenation reactions. For the NH2+H reaction, which is different from other hydrogenation reactions studied, the energy cost of the NH2 activation from the IS to the TS is the main part of the barrier. The potential energy surface of the NH2 on metal surfaces is thus crucial to the barrier of NH2+H reaction. Three important factors that can affect the barrier of association reactions are generalized: (i) The bonding competition effect; (ii) the local charge densities of the

Thermospheric density and satellite drag modeling

NASA Astrophysics Data System (ADS)

Mehta, Piyush Mukesh

The United States depends heavily on its space infrastructure for a vast number of commercial and military applications. Space Situational Awareness (SSA) and Threat Assessment require maintaining accurate knowledge of the orbits of resident space objects (RSOs) and the associated uncertainties. Atmospheric drag is the largest source of uncertainty for low-perigee RSOs. The uncertainty stems from inaccurate modeling of neutral atmospheric mass density and inaccurate modeling of the interaction between the atmosphere and the RSO. In order to reduce the uncertainty in drag modeling, both atmospheric density and drag coefficient (CD) models need to be improved. Early atmospheric density models were developed from orbital drag data or observations of a few early compact satellites. To simplify calculations, densities derived from orbit data used a fixed CD value of 2.2 measured in a laboratory using clean surfaces. Measurements from pressure gauges obtained in the early 1990s have confirmed the adsorption of atomic oxygen on satellite surfaces. The varying levels of adsorbed oxygen along with the constantly changing atmospheric conditions cause large variations in CD with altitude and along the orbit of the satellite. Therefore, the use of a fixed CD in early development has resulted in large biases in atmospheric density models. A technique for generating corrections to empirical density models using precision orbit ephemerides (POE) as measurements in an optimal orbit determination process was recently developed. The process generates simultaneous corrections to the atmospheric density and ballistic coefficient (BC) by modeling the corrections as statistical exponentially decaying Gauss-Markov processes. The technique has been successfully implemented in generating density corrections using the CHAMP and GRACE satellites. This work examines the effectiveness, specifically the transfer of density models errors into BC estimates, of the technique using the CHAMP and

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

NASA Astrophysics Data System (ADS)

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

2012-01-01

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

Strain energy density and surface layer energy for a crack-like ellipse

NASA Technical Reports Server (NTRS)

Kipp, M. E.; Sih, G. C.

1973-01-01

Some of the fundamental concepts of sharp crack fracture criteria are applied to cracks and narrow ellipses. The strain energy density theory is extended to notch boundaries, where the energy in a surface layer is calculated and the location of failure initiation is determined. The concept of a core region near the notch tip, and its consequences, are examined in detail. The example treated is that of an elliptical cavity loaded uniformly at a large distance from the hole, and at an angle to the hole; the results are shown to approach that of the crack solution for narrow ellipses, and to display quite satisfactory agreement with recently published experimental data under both tensile and compressive loading conditions. Results also indicate that in globally unstable configurations in brittle materials, the original loading and notch geometry are sufficient to predict the subsequent crack trajectory with considerable accuracy.

Carbon nanotube growth density control

NASA Technical Reports Server (NTRS)

Delzeit, Lance D. (Inventor); Schipper, John F. (Inventor)

2010-01-01

Method and system for combined coarse scale control and fine scale control of growth density of a carbon nanotube (CNT) array on a substrate, using a selected electrical field adjacent to a substrate surface for coarse scale density control (by one or more orders of magnitude) and a selected CNT growth temperature range for fine scale density control (by multiplicative factors of less than an order of magnitude) of CNT growth density. Two spaced apart regions on a substrate may have different CNT growth densities and/or may use different feed gases for CNT growth.

Limiting Surface Density Method Adapted to Large Arrays of Heterogeneous Shipping Packages with Nonlinear Responses

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

Stover, Tracy E.; Baker, James S.; Ratliff, Michael D.

The classic Limiting Surface Density (LSD) method is an empirical calculation technique for analyzing and setting mass limits for fissile items in storage arrays. LSD is a desirable method because it can reduce or eliminate the need for lengthy detailed Monte Carlo models of storage arrays. The original (or classic) method was developed based on idealized arrays of bare spherical metal items in air-spaced cubic units in a water-reflected cubic array. In this case, the geometric and material-based surface densities were acceptably correlated by linear functions. Later updates to the method were made to allow for concrete reflection rather thanmore » water, cylindrical masses rather than spheres, different material forms, and noncubic arrays. However, in the intervening four decades since those updates, little work has been done to update the method, especially for use with contemporary highly heterogeneous shipping packages that are noncubic and stored in noncubic arrays. In this work, the LSD method is reevaluated for application to highly heterogeneous shipping packages for fissile material. The package modeled is the 9975 shipping package, currently the primary package used to store fissile material at Savannah River Site’s K-Area Complex. The package is neither cubic nor rectangular but resembles nested cylinders of stainless steel, lead, aluminum, and Celotex. The fissile content is assumed to be a cylinder of plutonium metal. The packages may be arranged in arrays with both an equal number of packages per side (package cubic) and an unequal number of packages per side (noncubic). The cubic arrangements are used to derive the 9975-specific material and geometry constants for the classic linear form LSD method. The linear form of the LSD, with noncubic array adjustment, is applied and evaluated against computational models for these packages to determine the critical unit fissile mass. Sensitivity equations are derived from the classic method, and these are

Limiting Surface Density Method Adapted to Large Arrays of Heterogeneous Shipping Packages with Nonlinear Responses

DOE PAGES

Stover, Tracy E.; Baker, James S.; Ratliff, Michael D.; ...

2018-03-02

The classic Limiting Surface Density (LSD) method is an empirical calculation technique for analyzing and setting mass limits for fissile items in storage arrays. LSD is a desirable method because it can reduce or eliminate the need for lengthy detailed Monte Carlo models of storage arrays. The original (or classic) method was developed based on idealized arrays of bare spherical metal items in air-spaced cubic units in a water-reflected cubic array. In this case, the geometric and material-based surface densities were acceptably correlated by linear functions. Later updates to the method were made to allow for concrete reflection rather thanmore » water, cylindrical masses rather than spheres, different material forms, and noncubic arrays. However, in the intervening four decades since those updates, little work has been done to update the method, especially for use with contemporary highly heterogeneous shipping packages that are noncubic and stored in noncubic arrays. In this work, the LSD method is reevaluated for application to highly heterogeneous shipping packages for fissile material. The package modeled is the 9975 shipping package, currently the primary package used to store fissile material at Savannah River Site’s K-Area Complex. The package is neither cubic nor rectangular but resembles nested cylinders of stainless steel, lead, aluminum, and Celotex. The fissile content is assumed to be a cylinder of plutonium metal. The packages may be arranged in arrays with both an equal number of packages per side (package cubic) and an unequal number of packages per side (noncubic). The cubic arrangements are used to derive the 9975-specific material and geometry constants for the classic linear form LSD method. The linear form of the LSD, with noncubic array adjustment, is applied and evaluated against computational models for these packages to determine the critical unit fissile mass. Sensitivity equations are derived from the classic method, and these are

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

NASA Astrophysics Data System (ADS)

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

2011-06-01

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

Can we define an asymptotic value for the ice active surface site density for heterogeneous ice nucleation?

NASA Astrophysics Data System (ADS)

Niedermeier, Dennis; Augustin-Bauditz, Stefanie; Hartmann, Susan; Wex, Heike; Ignatius, Karoliina; Stratmann, Frank

2015-05-01

The immersion freezing behavior of droplets containing size-segregated, monodisperse feldspar particles was investigated. For all particle sizes investigated, a leveling off of the frozen droplet fraction was observed reaching a plateau within the heterogeneous freezing temperature regime (T >- 38°C). The frozen fraction in the plateau region was proportional to the particle surface area. Based on these findings, an asymptotic value for ice active surface site density ns, which we named ns⋆, could be determined for the investigated feldspar sample. The comparison of these results with those of other studies not only elucidates the general feasibility of determining such an asymptotic value but also shows that the value of ns⋆ strongly depends on the method of the particle surface area determination. However, such an asymptotic value might be an important input parameter for atmospheric modeling applications. At least it shows that care should be taken when ns is extrapolated to lower or higher temperature.

Zosteric acid and salicylic acid bound to a low density polyethylene surface successfully control bacterial biofilm formation.

PubMed

Cattò, C; James, G; Villa, F; Villa, S; Cappitelli, F

2018-05-04

The active moieties of the anti-biofilm natural compounds zosteric (ZA) and salicylic (SA) acids have been covalently immobilized on a low density polyethylene (LDPE) surface. The grafting procedure provided new non-toxic eco-friendly materials (LDPE-CA and LDPE-SA) with anti-biofilm properties superior to the conventional biocide-based approaches and with features suitable for applications in challenging fields where the use of antimicrobial agents is limited. Microbiological investigation proved that LDPE-CA and LDPE-SA: (1) reduced Escherichia coli biofilm biomass by up to 61% with a mechanism that did not affect bacterial viability; (2) significantly affected biofilm morphology, decreasing biofilm thickness, roughness, substratum coverage, cell and matrix polysaccharide bio-volumes by >80% and increasing the surface to bio-volume ratio; (3) made the biofilm more susceptible to ampicillin and ethanol. Since no molecules were leached from the surface, they remained constantly effective and below the lethal level; therefore, the risk of inducing resistance was minimized.

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Atta-Fynn, R.; Ray, A. K.

2008-02-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Åand 1.164 Å. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049 0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.

Differences observed in the surface morphology and microstructure of Ni-Fe-Cu ternary thin films electrochemically deposited at low and high applied current densities

NASA Astrophysics Data System (ADS)

Sarac, U.; Kaya, M.; Baykul, M. C.

2016-10-01

In this research, nanocrystalline Ni-Fe-Cu ternary thin films using electrochemical deposition technique were produced at low and high applied current densities onto Indium Tin Oxide (ITO) coated conducting glass substrates. Change of surface morphology and microstructural properties of the films were investigated. Energy dispersive X-ray spectroscopy (EDX) measurements showed that the Ni-Fe-Cu ternary thin films exhibit anomalous codeposition behaviour during the electrochemical deposition process. From the X-ray diffraction (XRD) analyses, it was revealed that there are two segregated phases such as Cu- rich and Ni-rich within the films. The crystallographic structure of the films was face-centered cubic (FCC). It was also observed that the film has lower lattice micro-strain and higher texture degree at high applied current density. Scanning electron microscopy (SEM) studies revealed that the films have rounded shape particles on the base part and cauliflower-like structures on the upper part. The film electrodeposited at high current density had considerably smaller rounded shape particles and cauliflower-like structures. From the atomic force microscopy (AFM) analyses, it was shown that the film deposited at high current density has smaller particle size and surface roughness than the film grown at low current density.

Influence of femtosecond lenticule extraction and small incision lenticule extraction on corneal nerve density and ocular surface: a 1-year prospective, confocal, microscopic study.

PubMed

Ishii, Rie; Shimizu, Kimiya; Igarashi, Akihito; Kobashi, Hidenaga; Kamiya, Kazutaka

2015-01-01

To compare the influence of femtosecond lenticule extraction (FLEx) and small incision lenticule extraction (SMILE) on corneal nerve density and the ocular surface for equivalent degrees of correction of myopia. Sixty eyes of 30 patients (8 males and 22 females, mean age: 31.0 ± 6.0 years) were included in the study. The patients underwent FLEx in 1 eye and SMILE in the other eye by random assignment. Subbasal nerve density was measured using confocal microscopy preoperatively and at 1 week, 1 and 3 months, and 1 year postoperatively. Ocular surface parameters such as Schirmer's test results, tear film break-up time, and corneal sensation were performed preoperatively and at 1 and 3 months postoperatively. In the FLEx group, subbasal nerve density was 18,390 ± 6,090 µm/mm(2) preoperatively and 5,770 ± 3,490 µm/mm(2) at 1 year postoperatively (P < .001, Dunnett's test). In the SMILE group, subbasal nerve density was 16,810 ± 6,220 µm/mm(2) preoperatively and 11,870 ± 8,200 µm/mm(2) at 1 year postoperatively (P = .21). The decrease in corneal nerve density was significantly less after SMILE than after FLEx at all postoperative visits (Mann-Whitney U test, P < .05). FLEx resulted in a significant decrease in Schirmer's test results, tear film break-up time, and corneal sensation at all postoperative visits, whereas SMILE induced no significant changes in these parameters (P > .05). There was less damage to the sub-basal nerve plexus of the cornea and less effect on the ocular surface parameters after SMILE than after FLEx. Copyright 2015, SLACK Incorporated.

Measuring Protoplanetary Disk Gas Surface Density Profiles with ALMA

NASA Astrophysics Data System (ADS)

Williams, Jonathan P.; McPartland, Conor

2016-10-01

The gas and dust are spatially segregated in protoplanetary disks due to the vertical settling and radial drift of large grains. A fuller accounting of the mass content and distribution in disks therefore requires spectral line observations. We extend the modeling approach presented in Williams & Best to show that gas surface density profiles can be measured from high fidelity 13CO integrated intensity images. We demonstrate the methodology by fitting ALMA observations of the HD 163296 disk to determine a gas mass, M gas = 0.048 M ⊙, and accretion disk characteristic size R c = 213 au and gradient γ = 0.39. The same parameters match the C18O 2-1 image and indicate an abundance ratio [12CO]/[C18O] of 700 independent of radius. To test how well this methodology can be applied to future line surveys of smaller, lower mass T Tauri disks, we create a large 13CO 2-1 image library and fit simulated data. For disks with gas masses 3-10 M Jup at 150 pc, ALMA observations with a resolution of 0.″2-0.″3 and integration times of ˜20 minutes allow reliable estimates of R c to within about 10 au and γ to within about 0.2. Economic gas imaging surveys are therefore feasible and offer the opportunity to open up a new dimension for studying disk structure and its evolution toward planet formation.

Entropy density of spacetime and the Navier-Stokes fluid dynamics of null surfaces

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

Padmanabhan, T.

2011-02-15

It has been known for several decades that Einstein's field equations, when projected onto a null surface, exhibit a structure very similar to the nonrelativistic Navier-Stokes equation. I show that this result arises quite naturally when gravitational dynamics is viewed as an emergent phenomenon. Extremizing the spacetime entropy density associated with the null surfaces leads to a set of equations which, when viewed in the local inertial frame, becomes identical to the Navier-Stokes equation. This is in contrast to the usual description of the Damour-Navier-Stokes equation in a general coordinate system, in which there appears a Lie derivative rather thanmore » a convective derivative. I discuss this difference, its importance, and why it is more appropriate to view the equation in a local inertial frame. The viscous force on fluid, arising from the gradient of the viscous stress-tensor, involves the second derivatives of the metric and does not vanish in the local inertial frame, while the viscous stress-tensor itself vanishes so that inertial observers detect no dissipation. We thus provide an entropy extremization principle that leads to the Damour-Navier-Stokes equation, which makes the hydrodynamical analogy with gravity completely natural and obvious. Several implications of these results are discussed.« less

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

NASA Astrophysics Data System (ADS)

Rehner, Philipp; Gross, Joachim

2018-04-01

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

Density functional theory study of nitrogen atoms and molecules interacting with Fe(1 1 1) surfaces

NASA Astrophysics Data System (ADS)

Nosir, M. A.; Martin-Gondre, L.; Bocan, G. A.; Díez Muiño, R.

2016-09-01

We present Density functional theory (DFT) calculations for the investigation of the structural relaxation of Fe(1 1 1), as well as for the study of the interaction of nitrogen atoms and molecules with this surface. We perform spin polarized DFT calculations using VASP (Vienna Ab-initio Simulation Package) code. We use the supercell approach and up to 19 slab layers for the relaxation of the Fe(1 1 1) surface. We find a contraction of the first two interlayer distances with a relative value of Δ12 = - 7.8 % and Δ23 = - 21.7 % with respect to the bulk reference. The third interlayer distance is however expanded with a relative change of Δ34 = 9.7 % . Early experimental studies of the surface relaxation using Low Energy Electron Diffraction (LEED) and Medium Energy Ion Scattering (MEIS) showed contradictory results, even on the relaxation general trend. Our current theoretical results support the LEED conclusions and are consistent qualitatively with other recent theoretical calculations. In addition, we study the interaction energy of nitrogen atoms and molecules on the Fe(1 1 1) surface. The nitrogen atoms are adsorbed in the hollow site of the unit cell, with an adsorption energy consistent with the one found in previous studies. In addition, we find the three molecularly adsorbed states that are observed experimentally. Two of them correspond to the adsorbed molecule oriented normal to the surface and a third one corresponds to the molecule adsorbed parallel to the surface. We conclude that our results are accurate enough to be used to build a full six-dimensional potential energy surface for the N2 system.

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

PubMed

Rehner, Philipp; Gross, Joachim

2018-04-28

The curvature dependence of interfacial properties has been discussed extensively over the last decades. After Tolman published his work on the effect of droplet size on surface tension, where he introduced the interfacial property now known as Tolman length, several studies were performed with varying results. In recent years, however, some consensus has been reached about the sign and magnitude of the Tolman length of simple model fluids. In this work, we re-examine Tolman's equation and how it relates the Tolman length to the surface tension and we apply non-local classical density functional theory (DFT) based on the perturbed chain statistical associating fluid theory (PC-SAFT) to characterize the curvature dependence of the surface tension of real fluids as well as mixtures. In order to obtain a simple expression for the surface tension, we use a first-order expansion of the Tolman length as a function of droplet radius R s , as δ(R s ) = δ 0 + δ 1 /R s , and subsequently expand Tolman's integral equation for the surface tension, whereby a second-order expansion is found to give excellent agreement with the DFT result. The radius-dependence of the surface tension of increasingly non-spherical substances is studied for n-alkanes, up to icosane. The infinite diameter Tolman length is approximately δ 0 = -0.38 Å at low temperatures. For more strongly non-spherical substances and for temperatures approaching the critical point, however, the infinite diameter Tolman lengths δ 0 turn positive. For mixtures, even if they contain similar molecules, the extrapolated Tolman length behaves strongly non-ideal, implying a qualitative change of the curvature behavior of the surface tension of the mixture.

Ultra-high density diffraction grating

DOEpatents

Padmore, Howard A.; Voronov, Dmytro L.; Cambie, Rossana; Yashchuk, Valeriy V.; Gullikson, Eric M.

2012-12-11

A diffraction grating structure having ultra-high density of grooves comprises an echellette substrate having periodically repeating recessed features, and a multi-layer stack of materials disposed on the echellette substrate. The surface of the diffraction grating is planarized, such that layers of the multi-layer stack form a plurality of lines disposed on the planarized surface of the structure in a periodical fashion, wherein lines having a first property alternate with lines having a dissimilar property on the surface of the substrate. For example, in one embodiment, lines comprising high-Z and low-Z materials alternate on the planarized surface providing a structure that is suitable as a diffraction grating for EUV and soft X-rays. In some embodiments, line density of between about 10,000 lines/mm to about 100,000 lines/mm is provided.

Surface-modified Ba(Zr0.3Ti0.7)O3 nanofibers by polyvinylpyrrolidone filler for poly(vinylidene fluoride) composites with enhanced dielectric constant and energy storage density.

PubMed

Liu, Shaohui; Xue, Shuangxi; Xiu, Shaomei; Shen, Bo; Zhai, Jiwei

2016-05-17

Ferroelectric-relaxor behavior of Ba(Zr0.3Ti0.7)O3 nanofibers (BZT NF) with a large aspect ratio were prepared via electrospinning and surface modified by PVP as dielectric fillers. The nanocomposite flexible films based on surface modified BZT NF and polyvinylidene fluoride (PVDF) were fabricated via a solution casting. The results show that the surface-modified BZT NF fillers are highly dispersed and well integrated in the PVDF nanocomposites. The nanocomposites exhibit enhanced dielectric constant and reduced loss tangents at a low volume fraction of surface-modified BZT NF. The polymer nanocomposites maintain a relatively high breakdown strength, which is favorable for enhancing energy storage density in the nanocomposites. The nanocomposite containing of 2.5 vol. % of PVP modified BZT NF exhibits energy density as high as 6.3 J/cm(3) at 3800 kV/cm, which is more than doubled that of the pure PVDF of 2.8 J/cm(3) at 4000 kV/cm. Such significant enhancement could be attributed to the combined effects of the surface modification and large aspect ratio of the BZT NF. This work may provide a route for using the surface modified ferroelectric-relaxor behavior of ceramic nanofibers to enhance the dielectric energy density in ceramic-polymer nanocomposites.

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

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

Bajric, Sendin

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.

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Peculiarities in velocity dispersion and surface density profiles of star clusters

NASA Astrophysics Data System (ADS)

Küpper, Andreas H. W.; Kroupa, Pavel; Baumgardt, Holger; Heggie, Douglas C.

2010-10-01

Based on our recent work on tidal tails of star clusters we investigate star clusters of a few 104Msolar by means of velocity dispersion profiles and surface density profiles. We use a comprehensive set of N-body computations of star clusters on various orbits within a realistic tidal field to study the evolution of these profiles with time, and ongoing cluster dissolution. From the velocity dispersion profiles we find that the population of potential escapers, i.e. energetically unbound stars inside the Jacobi radius, dominates clusters at radii above about 50 per cent of the Jacobi radius. Beyond 70 per cent of the Jacobi radius nearly all stars are energetically unbound. The velocity dispersion therefore significantly deviates from the predictions of simple equilibrium models in this regime. We furthermore argue that for this reason this part of a cluster cannot be used to detect a dark matter halo or deviations from the Newtonian gravity. By fitting templates to about 104 computed surface density profiles we estimate the accuracy which can be achieved in reconstructing the Jacobi radius of a cluster in this way. We find that the template of King works well for extended clusters on nearly circular orbits, but shows significant flaws in the case of eccentric cluster orbits. This we fix by extending this template with three more free parameters. Our template can reconstruct the tidal radius over all fitted ranges with an accuracy of about 10 per cent, and is especially useful in the case of cluster data with a wide radial coverage and for clusters showing significant extra-tidal stellar populations. No other template that we have tried can yield comparable results over this range of cluster conditions. All templates fail to reconstruct tidal parameters of concentrated clusters, however. Moreover, we find that the bulk of a cluster adjusts to the mean tidal field which it experiences and not to the tidal field at perigalacticon as has often been assumed in other

Orbital evolution and accretion of protoplanets tidally interacting with a gas disk. II. Solid surface density evolution with type-I migration

NASA Astrophysics Data System (ADS)

Daisaka, Junko K.; Tanaka, Hidekazu; Ida, Shigeru

2006-12-01

This paper investigates the surface density evolution of a planetesimal disk due to the effect of type-I migration by carrying out N-body simulation and through analytical method, focusing on terrestrial planet formation. The coagulation and the growth of the planetesimals take place in the abundant gas disk except for a final stage. A protoplanet excites density waves in the gas disk, which causes the torque on the protoplanet. The torque imbalance makes the protoplanet suffer radial migration, which is known as type-I migration. Type-I migration time scale derived by the linear theory may be too short for the terrestrial planets to survive, which is one of the major problems in the planet formation scenario. Although the linear theory assumes a protoplanet being in a gas disk alone, Kominami et al. [Kominami, J., Tanaka, H., Ida, S., 2005. Icarus 167, 231-243] showed that the effect of the interaction with the planetesimal disk and the neighboring protoplanets on type-I migration is negligible. The migration becomes pronounced before the planet's mass reaches the isolation mass, and decreases the solid component in the disk. Runaway protoplanets form again in the planetesimal disk with decreased surface density. In this paper, we present the analytical formulas that describe the evolution of the solid surface density of the disk as a function of gas-to-dust ratio, gas depletion time scale and semimajor axis, which agree well with our results of N-body simulations. In general, significant depletion of solid material is likely to take place in inner regions of disks. This might be responsible for the fact that there is no planet inside Mercury's orbit in our Solar System. Our most important result is that the final surface density of solid components ( Σ) and mass of surviving planets depend on gas surface density ( Σ) and its depletion time scale ( τ) but not on initial Σ; they decrease with increase in Σ and τ. For a fixed gas-to-dust ratio and τ, larger

Strain-induced structure transformations on Si(111) and Ge(111) surfaces: a combined density-functional and scanning tunneling microscopy study.

PubMed

Zhachuk, R; Teys, S; Coutinho, J

2013-06-14

Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3 × 3, 5 × 5, 7 × 7 dimer-adatom-stacking fault reconstructions and c(2 × 8), 2 × 2, and √3×√3 adatoms based surfaces. The calculations are compared with scanning tunneling microscopy data obtained on stepped Si(111) surfaces and on Ge islands grown on a Si(111) substrate. It is shown that the surface structure transformations observed in these strained systems are accounted for by a phase diagram that relates the equilibrium surface structure to the applied strain. The calculated formation energy of the unstrained Si(111)-9 × 9 dimer-adatom-stacking fault surface is reported for the first time and it is higher than corresponding energies of Si(111)-5 × 5 and Si(111)-7 × 7 dimer-adatom-stacking fault surfaces as expected. We predict that the Si(111) surface should adopt a c(2 × 8) reconstruction when tensile strain is above 0.03.

The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density-functional calculations of molecular-electronic conduction.

PubMed

Bilić, Ante; Reimers, Jeffrey R; Hush, Noel S

2005-03-01

The adsorption of phenylthiol on the Au(111) surface is modeled using Perdew and Wang density-functional calculations. Both direct molecular physisorption and dissociative chemisorption via S-H bond cleavage are considered as well as dimerization to form disulfides. For the major observed product, the chemisorbed thiol, an extensive potential-energy surface is produced as a function of both the azimuthal orientation of the adsorbate and the linear translation of the adsorbate through the key fcc, hcp, bridge, and top binding sites. Key structures are characterized, the lowest-energy one being a broad minimum of tilted orientation ranging from the bridge structure halfway towards the fcc one. The vertically oriented threefold binding sites, often assumed to dominate molecular electronics measurements, are identified as transition states at low coverage but become favored in dense monolayers. A similar surface is also produced for chemisorption of phenylthiol on Ag(111); this displays significant qualitative differences, consistent with the qualitatively different observed structures for thiol chemisorption on Ag and Au. Full contours of the minimum potential energy as a function of sulfur translation over the crystal face are described, from which the barrier to diffusion is deduced to be 5.8 kcal mol(-1), indicating that the potential-energy surface has low corrugation. The calculated bond lengths, adsorbate charge and spin density, and the density of electronic states all indicate that, at all sulfur locations, the adsorbate can be regarded as a thiyl species that forms a net single covalent bond to the surface of strength 31 kcal mol(-1). No detectable thiolate character is predicted, however, contrary to experimental results for alkyl thiols that indicate up to 20%-30% thiolate involvement. This effect is attributed to the asymptotic-potential error of all modern density functionals that becomes manifest through a 3-4 eV error in the lineup of the adsorbate and

Interaction of sulfur dioxide with titanium-carbide nanoparticles and surfaces: A density functional study

NASA Astrophysics Data System (ADS)

Liu, Ping; Rodriguez, José A.

2003-11-01

In the control of environmental pollution, metal carbides are potentially useful for trapping and destroying sulfur dioxide (SO2). In the present study, the density functional theory was employed to study the surface structures and electronic properties of the adsorbed SO2 on titanium carbides: metcar Ti8C12, nanocrystal Ti14C13, and a bulk TiC(001) surface. The geometries and orientations of SO2 were fully optimized on all these substrates. Our calculations show that, in spite of the high C/Ti ratio and C2 groups, metcar Ti8C12 exhibits extremely high activity towards SO2. The S-O bonds of SO2 spontaneously break on Ti8C12. The products of the decomposition reaction (S, O) interact simultaneously with Ti and C sites. The C atoms are not simple spectators, and their participation in the dissociation of SO2 is a key element for the energetics of this process. Nanocrystal Ti14C13 also displays a strong interaction with SO2. Although the dissociation of SO2 on Ti14C13 cannot proceed as easily as that on Ti8C12, it could occur by thermal activation even at very low temperature. SO2 is weakly bonded with the bulk TiC(001) surface. By thermal activation the dissociation of SO2 on a TiC(001) surface may also take place but it should be much more difficult than that on Ti14C13. Therefore, we suggest that the carbide nanoparticles (Ti8C12 and Ti14C13) should have special chemical activity towards SO2 removal associated with their "magic" structures.

SURFACE DENSITY EFFECTS IN QUENCHING: CAUSE OR EFFECT?

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

Lilly, Simon J.; Carollo, C. Marcella

2016-12-10

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

Nonlinear density waves in planetary rings

NASA Technical Reports Server (NTRS)

Borderies, Nicole; Goldreich, Peter; Tremaine, Scott

1986-01-01

The steady-state structure of planetary rings in the presence of density waves at the Lindblad resonances of a satellite is indicated. The study is based on the dispersion relation and damping rate for nonlinear density waves, derived by Shu et al. (1985) and by Borderies, Goldreich, and Tremaine (1985). It is shown that strong density waves lead to an enhancement of the background surface density in the wave zone.

Membrane Fusion Promoted by Increasing Surface Densities of the Paramyxovirus F and HN Proteins: Comparison of Fusion Reactions Mediated by Simian Virus 5 F, Human Parainfluenza Virus Type 3 F, and Influenza Virus HA

PubMed Central

Dutch, Rebecca Ellis; Joshi, Sangeeta Bagai; Lamb, Robert A.

1998-01-01

The membrane fusion reaction promoted by the paramyxovirus simian virus 5 (SV5) and human parainfluenza virus type 3 (HPIV-3) fusion (F) proteins and hemagglutinin-neuraminidase (HN) proteins was characterized when the surface densities of F and HN were varied. Using a quantitative content mixing assay, it was found that the extent of SV5 F-mediated fusion was dependent on the surface density of the SV5 F protein but independent of the density of SV5 HN protein, indicating that HN serves only a binding function in the reaction. However, the extent of HPIV-3 F protein promoted fusion reaction was found to be dependent on surface density of HPIV-3 HN protein, suggesting that the HPIV-3 HN protein is a direct participant in the fusion reaction. Analysis of the kinetics of lipid mixing demonstrated that both initial rates and final extents of fusion increased with rising SV5 F protein surface densities, suggesting that multiple fusion pores can be active during SV5 F protein-promoted membrane fusion. Initial rates and extent of lipid mixing were also found to increase with increasing influenza virus hemagglutinin protein surface density, suggesting parallels between the mechanism of fusion promoted by these two viral fusion proteins. PMID:9733810

Tibial component coverage based on bone mineral density of the cut tibial surface during unicompartmental knee arthroplasty: clinical relevance of the prevention of tibial component subsidence.

PubMed

Lee, Yong Seuk; Yun, Ji Young; Lee, Beom Koo

2014-01-01

An optimally implanted tibial component during unicompartmental knee arthroplasty would be flush with all edges of the cut tibial surface. However, this is often not possible, partly because the tibial component may not be an ideal shape or because the ideal component size may not be available. In such situations, surgeons need to decide between component overhang and underhang and as to which sites must be covered and which sites could be undercovered. The objectives of this study were to evaluate the bone mineral density of the cut surface of the proximal tibia around the cortical rim and to compare the bone mineral density according to the inclusion of the cortex and the site-specific matched evaluation. One hundred and fifty consecutive patients (100 men and 50 women) were enrolled in this study. A quantitative computed tomography was used to determine the bone density of the cut tibial surface. Medial and lateral compartments were divided into anterior, middle, and posterior regions, and these three regions were further subdivided into two regions according to containment of cortex. The site-specific matched comparison (medial vs. lateral) of bone mineral density was performed. In medial sides, the mid-region, including the cortex, showed the highest bone mineral density in male and female patients. The posterior region showed the lowest bone mineral density in male patients, and the anterior and posterior regions showed the lowest bone mineral density in female patients. Regions including cortex showed higher bone mineral density than pure cancellous regions in medial sides. In lateral sides, posterior regions including cortex showed highest bone mineral density with statistical significance in both male and female patients. The anterior region showed the lowest bone mineral density in both male and female patients. The mid-region of the medial side and the posterior region of the lateral side are relatively safe without cortical coverage when the component

Periodic subsystem density-functional theory

NASA Astrophysics Data System (ADS)

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-01

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

Periodic subsystem density-functional theory.

PubMed

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-07

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

PubMed

Curchod, Basile F E; Penfold, Thomas J; Rothlisberger, Ursula; Tavernelli, Ivano

2013-01-01

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.

Shear-horizontal surface acoustic wave phononic device with high density filling material for ultra-low power sensing applications

NASA Astrophysics Data System (ADS)

Richardson, M.; Sankaranarayanan, S. K. R. S.; Bhethanabotla, V. R.

2014-06-01

Finite element simulations of a phononic shear-horizontal surface acoustic wave (SAW) sensor based on ST 90°-X Quartz reveal a dramatic reduction in power consumption. The phononic sensor is realized by artificially structuring the delay path to form an acoustic meta-material comprised of a periodic microcavity array incorporating high-density materials such as tantalum or tungsten. Constructive interference of the scattered and secondary reflected waves at every microcavity interface leads to acoustic energy confinement in the high-density regions translating into reduced power loss. Tantalum filled cavities show the best performance while tungsten inclusions create a phononic bandgap. Based on our simulation results, SAW devices with tantalum filled microcavities were fabricated and shown to significantly decrease insertion loss. Our findings offer encouraging prospects for designing low power, highly sensitive portable biosensors.

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

PubMed

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

2011-08-01

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

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

PubMed Central

Rianasari, Ina; de Jong, Michel P.; Huskens, Jurriaan; van der Wiel, Wilfred G.

2013-01-01

We demonstrate the application of the 1,3-dipolar cycloaddition (“click” reaction) to couple gold nanoparticles (Au NPs) functionalized with low densities of functional ligands. The ligand coverage on the citrate-stabilized Au NPs was adjusted by the ligand:Au surface atom ratio, while maintaining the colloidal stability of the Au NPs in aqueous solution. A procedure was developed to determine the driving forces governing the selectivity and reactivity of citrate-stabilized and ligand-functionalized Au NPs on patterned self-assembled monolayers. We observed selective and remarkably stable chemical bonding of the Au NPs to the complimentarily functionalized substrate areas, even when estimating that only 1–2 chemical bonds are formed between the particles and the substrate. PMID:23434666

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

PubMed

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

2017-01-04

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

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

PubMed

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

2015-12-30

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

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

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

Kashiwagi, Toshiya; Suto, Yasushi; Taruya, Atsushi

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

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

NASA Astrophysics Data System (ADS)

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

2015-04-01

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

Structure, bonding nature, and binding energy of alkanethiolate on As-rich GaAs (001) surface: a density functional theory study.

PubMed

Voznyy, Oleksandr; Dubowski, Jan J

2006-11-30

Chemisorption of alkanethiols on As-rich GaAs (001) surface under a low coverage condition was studied using first principles density functional calculations in a periodic supercell approach. The thiolate adsorption site, tilt angle and its direction are dictated by the high directionality of As dangling bond and sulfur 3p orbital participating in bonding and steric repulsion of the first three CH2 units from the surface. Small charge transfer between thiolate and surface, strong dependence of total energy on tilt angle, and a relatively short length of 2.28 A of the S-As bond indicate the highly covalent nature of the bonding. Calculated binding energy of 2.1 eV is consistent with the available experimental data.

MEASURING PROTOPLANETARY DISK GAS SURFACE DENSITY PROFILES WITH ALMA

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

Williams, Jonathan P.; McPartland, Conor, E-mail: jpw@ifa.hawaii.edu

2016-10-10

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

Adsorption of the astatine species on a gold surface: A relativistic density functional theory study

NASA Astrophysics Data System (ADS)

Demidov, Yuriy; Zaitsevskii, Andréi

2018-01-01

We report first-principle based studies of the adsorption interaction of astatine species on a gold surface. These studies are aimed primarily at the support and interpretation of gas chromatographic experiments with superheavy elements, tennessine (Ts, Z = 117), a heavier homologue of At, and possibly its pseudo-homologue nihonium (Nh, Z = 113). We use gold clusters with up to 69 atoms to simulate the adsorption sites and estimate the desorption energies of At & AtOH from a stable gold (1 1 1) surface. To describe the electronic structure of At -Aun and AtOH -Aun complexes, we combine accurate shape-consistent relativistic pseudopotentials and non-collinear two-component relativistic density functional theory. The predicted desorption energies of At and AtOH on gold are 130 ± 10 kJ/mol and 90 ± 10 kJ/mol, respectively. These results confirm the validity of the estimates derived from chromatographic data (147 ± 15 kJ/mol for At, and 100-10+20 kJ/mol for AtOH).

Site preparation effects on soil bulk density and pine seedling growth

Treesearch

John J. Stransky

1981-01-01

Soil bulk density was sampled the first and third growing seasons after site preparation and pine planting on three clearcut pine-hardwood forest sites in eastern Texas. Bulk density was measured 10 cm below the surface of mineral soil using a surface moisture-density probe. Plots that had been KG-bladed and chopped had significanlty higher bulk density than those that...

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorptions on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals (FLAPW+lo) method. The three-fold hollow hcp site was found to be the most stable site for H adsorption, while the two-fold bridge adsorption site was found to be the most stable site for O adsorption. Chemisorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the adatom will be discussed. The implications of chemisorption on Am 5f electron localization-delocalization will also be discussed.

Accurate identification of motor unit discharge patterns from high-density surface EMG and validation with a novel signal-based performance metric

NASA Astrophysics Data System (ADS)

Holobar, A.; Minetto, M. A.; Farina, D.

2014-02-01

Objective. A signal-based metric for assessment of accuracy of motor unit (MU) identification from high-density surface electromyograms (EMG) is introduced. This metric, so-called pulse-to-noise-ratio (PNR), is computationally efficient, does not require any additional experimental costs and can be applied to every MU that is identified by the previously developed convolution kernel compensation technique. Approach. The analytical derivation of the newly introduced metric is provided, along with its extensive experimental validation on both synthetic and experimental surface EMG signals with signal-to-noise ratios ranging from 0 to 20 dB and muscle contraction forces from 5% to 70% of the maximum voluntary contraction. Main results. In all the experimental and simulated signals, the newly introduced metric correlated significantly with both sensitivity and false alarm rate in identification of MU discharges. Practically all the MUs with PNR > 30 dB exhibited sensitivity >90% and false alarm rates <2%. Therefore, a threshold of 30 dB in PNR can be used as a simple method for selecting only reliably decomposed units. Significance. The newly introduced metric is considered a robust and reliable indicator of accuracy of MU identification. The study also shows that high-density surface EMG can be reliably decomposed at contraction forces as high as 70% of the maximum.

Muscle Activity Map Reconstruction from High Density Surface EMG Signals With Missing Channels Using Image Inpainting and Surface Reconstruction Methods.

PubMed

Ghaderi, Parviz; Marateb, Hamid R

2017-07-01

The aim of this study was to reconstruct low-quality High-density surface EMG (HDsEMG) signals, recorded with 2-D electrode arrays, using image inpainting and surface reconstruction methods. It is common that some fraction of the electrodes may provide low-quality signals. We used variety of image inpainting methods, based on partial differential equations (PDEs), and surface reconstruction methods to reconstruct the time-averaged or instantaneous muscle activity maps of those outlier channels. Two novel reconstruction algorithms were also proposed. HDsEMG signals were recorded from the biceps femoris and brachial biceps muscles during low-to-moderate-level isometric contractions, and some of the channels (5-25%) were randomly marked as outliers. The root-mean-square error (RMSE) between the original and reconstructed maps was then calculated. Overall, the proposed Poisson and wave PDE outperformed the other methods (average RMSE 8.7 μV rms ± 6.1 μV rms and 7.5 μV rms ± 5.9 μV rms ) for the time-averaged single-differential and monopolar map reconstruction, respectively. Biharmonic Spline, the discrete cosine transform, and the Poisson PDE outperformed the other methods for the instantaneous map reconstruction. The running time of the proposed Poisson and wave PDE methods, implemented using a Vectorization package, was 4.6 ± 5.7 ms and 0.6 ± 0.5 ms, respectively, for each signal epoch or time sample in each channel. The proposed reconstruction algorithms could be promising new tools for reconstructing muscle activity maps in real-time applications. Proper reconstruction methods could recover the information of low-quality recorded channels in HDsEMG signals.

Periodic subsystem density-functional theory

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

Genova, Alessandro; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Ceresoli, Davide

2014-11-07

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dualmore » approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.« less

Density Functional Theory Simulations of Water Adsorption and Activation on the (-201) β-Ga2 O3 Surface.

PubMed

Anvari, Roozbeh; Spagnoli, Dino; Parish, Giacinta; Nener, Brett

2018-03-09

Density functional theory calculations are used to study the molecular and dissociative adsorption of water on the (-201) β-Ga 2 O 3 surface. The effect of adsorption of different water-like species on the geometry, binding energies, vibrational spectra and the electronic structure of the surface are discussed. The study shows that although the hydrogen evolution reaction requires a small amount of energy to become energetically favourable, the over potential for activating the oxygen evolution reaction is quite high. The results of our calculations provide insight as to why a high voltage is required in experiments to activate the water-splitting reaction, whereas previous studies of gallium oxide predicted very low activation energies for other energetically more favourable facets. Application of this work to studies of GaN-based chemical sensors with gallium oxide surfaces shows that it is possible to select the gate bias so that the sensors are not influenced by water-splitting reactions. It was also found that in the region where water splitting does not occur, the surface can exist in two states, that is, water or hydroxyl terminated. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

PubMed

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

2007-10-31

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

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

Zhou, Mingxia; Cheng, Lei; Choi, Jae-Soon

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

What's on the Surface? Physics and Chemistry of Delta-Doped Surfaces

NASA Technical Reports Server (NTRS)

Hoenk, Michael

2011-01-01

Outline of presentation: 1. Detector surfaces and the problem of stability 2. Delta-doped detectors 3. Physics of Delta-doped Silicon 4. Chemistry of the Si-SiO2 Interface 5. Physics and Chemistry of Delta-doped Surfaces a. Compensation b. Inversion c. Quantum exclusion. Conclusions: 1. Quantum confinement of electrons and holes dominates the behavior of delta-doped surfaces. 2. Stability of delta-doped detectors: Delta-layer creates an approx 1 eV tunnel barrier between bulk and surface. 3. At high surface charge densities, Tamm-Shockley states form at the surface. 4. Surface passivation by quantum exclusion: Near-surface delta-layer suppresses T-S trapping of minority carriers. 5. The Si-SiO2 interface compensates the surface 6. For delta-layers at intermediate depth, surface inversion layer forms 7. Density of Si-SiO2 interface charge can be extremely high (>10(exp 14)/sq cm)

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

NASA Astrophysics Data System (ADS)

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

2016-04-01

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

Studies of carbon incorporation on the diamond [100] surface during chemical vapor deposition using density functional theory.

PubMed

Cheesman, Andrew; Harvey, Jeremy N; Ashfold, Michael N R

2008-11-13

Accurate potential energy surface calculations are presented for many of the key steps involved in diamond chemical vapor deposition on the [100] surface (in its 2 x 1 reconstructed and hydrogenated form). The growing diamond surface was described by using a large (approximately 1500 atoms) cluster model, with the key atoms involved in chemical steps being described by using a quantum mechanical (QM, density functional theory, DFT) method and the bulk of the atoms being described by molecular mechanics (MM). The resulting hybrid QM/MM calculations are more systematic and/or at a higher level of theory than previous work on this growth process. The dominant process for carbon addition, in the form of methyl radicals, is predicted to be addition to a surface radical site, opening of the adjacent C-C dimer bond, insertion, and ultimate ring closure. Other steps such as insertion across the trough between rows of dimer bonds or addition to a neighboring dimer leading to formation of a reconstruction on the next layer may also contribute. Etching of carbon can also occur; the most likely mechanism involves loss of a two-carbon moiety in the form of ethene. The present higher-level calculations confirm that migration of inserted carbon along both dimer rows and chains should be relatively facile, with barriers of approximately 150 kJ mol (-1) when starting from suitable diradical species, and that this step should play an important role in establishing growth of smooth surfaces.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Modulating interactions between ligand-coated nanoparticles and phase-separated lipid bilayers by varying the ligand density and the surface charge.

PubMed

Chen, Xiaojie; Tieleman, D Peter; Liang, Qing

2018-02-01

The interactions between nanoparticles and lipid bilayers are critical in applications of nanoparticles in nanomedicine, cell imaging, toxicology, and elsewhere. Here, we investigate the interactions between nanoparticles coated with neutral and/or charged ligands and phase-separated lipid bilayers using coarse-grained molecular dynamics simulation. Both penetration and adsorption processes as well as the final distribution of the nanoparticles can be readily modulated by varying the ligand density and the surface charge of the nanoparticles. Completely hydrophobic (neutral) nanoparticles with larger size initially preferentially penetrate into the liquid-disordered region of the lipid bilayer and finally transfer into the liquid-ordered region; partially hydrophilic nanoparticles with low or moderate surface charge tend to either distribute in the liquid-disordered region or be adsorbed on the surface of the lipid bilayer, while strongly hydrophilic nanoparticles with high surface charge always reside on the surface of the lipid bilayer. Interactions of the nanoparticles with the lipid bilayers are affected by the surface charge of nanoparticles, hydrophobic mismatch, bending of the ligands, and the packing state of the lipids. Insight in these factors can be used to improve the efficiency of designing nanoparticles for specific applications.

A two-dimensional cascade solution using minimized surface singularity density distributions - with application to film cooled turbine blades

NASA Technical Reports Server (NTRS)

Mcfarland, E.; Tabakoff, W.; Hamed, A.

1977-01-01

An investigation of the effects of coolant injection on the aerodynamic performance of cooled turbine blades is presented. The coolant injection is modeled in the inviscid irrotational adiabatic flow analysis through the cascade using the distributed singularities approach. The resulting integral equations are solved using a minimized surface singularity density criteria. The aerodynamic performance was evaluated using this solution in conjunction with an existing mixing theory analysis. The results of the present analysis are compared with experimental measurements in cold flow tests.

Pim-1L Protects Cell Surface-Resident ABCA1 From Lysosomal Degradation in Hepatocytes and Thereby Regulates Plasma High-Density Lipoprotein Level.

PubMed

Katsube, Akira; Hayashi, Hisamitsu; Kusuhara, Hiroyuki

2016-12-01

ATP-binding cassette transporter A1 (ABCA1) exerts an atheroprotective action through the biogenesis of high-density lipoprotein in hepatocytes and prevents the formation of foam cells from macrophages. Controlling ABCA1 is a rational approach to improving atherosclerotic cardiovascular disease. Although much is known about the regulatory mechanism of ABCA1 synthesis, the molecular mechanism underpinning its degradation remains to be clearly described. ABCA1 possesses potential sites of phosphorylation by serine/threonine-protein kinase Pim-1 (Pim-1). Pim-1 depletion decreased the expression of cell surface-resident ABCA1 (csABCA1) and apolipoprotein A-I-mediated [ 3 H]cholesterol efflux in the human hepatoma cell line HepG2, but not in peritoneal macrophages from mice. In vitro kinase assay, immunoprecipitation, and immunocytochemistry suggested phosphorylation of csABCA1 by the long form of Pim-1 (Pim-1L). Cell surface biotinylation indicated that Pim-1L inhibited lysosomal degradation of csABCA1 involving the liver X receptor β, which interacts with csABCA1 and thereby protects it from ubiquitination and subsequent lysosomal degradation. Cell surface coimmunoprecipitation with COS-1 cells expressing extracellularly hemagglutinin-tagged ABCA1 showed that Pim-1L-mediated phosphorylation of csABCA1 facilitated the interaction between csABCA1 and liver X receptor β and thereby stabilized the csABCA1-Pim-1L complex. Mice deficient in Pim-1 kinase activity showed lower expression of ABCA1 in liver plasma membranes and lower plasma high-density lipoprotein levels than control mice. Pim-1L protects hepatic csABCA1 from lysosomal degradation by facilitating the physical interaction between csABCA1 and liver X receptor β and subsequent stabilization of the csABCA1-Pim-1L complex and thereby regulates the circulating level of high-density lipoprotein. Our findings may aid the development of high-density lipoprotein-targeted therapy. © 2016 American Heart Association

Metal-amplified Density Assays, (MADAs), including a Density-Linked Immunosorbent Assay (DeLISA).

PubMed

Subramaniam, Anand Bala; Gonidec, Mathieu; Shapiro, Nathan D; Kresse, Kayleigh M; Whitesides, George M

2015-02-21

This paper reports the development of Metal-amplified Density Assays, or MADAs - a method of conducting quantitative or multiplexed assays, including immunoassays, by using Magnetic Levitation (MagLev) to measure metal-amplified changes in the density of beads labeled with biomolecules. The binding of target analytes (i.e. proteins, antibodies, antigens) to complementary ligands immobilized on the surface of the beads, followed by a chemical amplification of the binding in a form that results in a change in the density of the beads (achieved by using gold nanoparticle-labeled biomolecules, and electroless deposition of gold or silver), translates analyte binding events into changes in density measureable using MagLev. A minimal model based on diffusion-limited growth of hemispherical nuclei on a surface reproduces the dynamics of the assay. A MADA - when performed with antigens and antibodies - is called a Density-Linked Immunosorbent Assay, or DeLISA. Two immunoassays provided a proof of principle: a competitive quantification of the concentration of neomycin in whole milk, and a multiplexed detection of antibodies against Hepatitis C virus NS3 protein and syphilis T. pallidum p47 protein in serum. MADAs, including DeLISAs, require, besides the requisite biomolecules and amplification reagents, minimal specialized equipment (two permanent magnets, a ruler or a capillary with calibrated length markings) and no electrical power to obtain a quantitative readout of analyte concentration. With further development, the method may be useful in resource-limited or point-of-care settings.

Low density, resorcinol-formaldehyde aerogels

DOEpatents

Pekala, R.W.

1989-10-10

The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer clusters. The covalent crosslinking of these clusters produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density [<=]100 mg/cc; cell size [<=]0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 [angstrom]. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.

Nanoparticles decorated with viral antigens are more immunogenic at low surface density.

PubMed

Brewer, Matthew G; DiPiazza, Anthony; Acklin, Joshua; Feng, Changyong; Sant, Andrea J; Dewhurst, Stephen

2017-02-01

There is an urgent need to develop protective vaccines for high priority viral pathogens. One approach known to enhance immune responses to viral proteins is to display them on a nanoparticle (NP) scaffold. However, little is known about the effect of protein density on the B cell response to antigens displayed on NPs. To address this question HIV-1 Envelope (Env) and influenza hemagglutinin (HA) were displayed on a polystyrene-based NP scaffold at various densities - corresponding to mean antigen distances that span the range encountered on naturally occurring virions. Our studies revealed that NPs displaying lower densities of Env or HA more efficiently stimulated antigen-specific B cells in vitro, as measured by calcium flux, than did NPs displaying higher antigen densities. Similarly, NPs displaying a low density of Env or HA also elicited higher titers of antigen-specific serum IgG in immunized BALB/c mice (including elevated titers of hemagglutination-inhibiting antibodies), as well as an increased frequency of antigen-specific antibody secreting cells in the lymph node, spleen and bone marrow. Importantly, our studies showed that the enhanced B cell response elicited by the lower density NPs is likely secondary to more efficient development of follicular helper CD4 T cells and germinal center B cells. These findings demonstrate that the density of antigen on a NP scaffold is a critical determinant of the humoral immune response elicited, and that high density display does not always result in an optimal response. Copyright © 2017 Elsevier Ltd. All rights reserved.

Tracking motor units longitudinally across experimental sessions with high‐density surface electromyography

PubMed Central

Martinez‐Valdes, E.; Negro, F.; Laine, C. M.; Falla, D.; Mayer, F.

2017-01-01

Key points Classic motor unit (MU) recording and analysis methods do not allow the same MUs to be tracked across different experimental sessions, and therefore, there is limited experimental evidence on the adjustments in MU properties following training or during the progression of neuromuscular disorders.We propose a new processing method to track the same MUs across experimental sessions (separated by weeks) by using high‐density surface electromyography.The application of the proposed method in two experiments showed that individual MUs can be identified reliably in measurements separated by weeks and that changes in properties of the tracked MUs across experimental sessions can be identified with high sensitivity.These results indicate that the behaviour and properties of the same MUs can be monitored across multiple testing sessions.The proposed method opens new possibilities in the understanding of adjustments in motor unit properties due to training interventions or the progression of pathologies. Abstract A new method is proposed for tracking individual motor units (MUs) across multiple experimental sessions on different days. The technique is based on a novel decomposition approach for high‐density surface electromyography and was tested with two experimental studies for reliability and sensitivity. Experiment I (reliability): ten participants performed isometric knee extensions at 10, 30, 50 and 70% of their maximum voluntary contraction (MVC) force in three sessions, each separated by 1 week. Experiment II (sensitivity): seven participants performed 2 weeks of endurance training (cycling) and were tested pre–post intervention during isometric knee extensions at 10 and 30% MVC. The reliability (Experiment I) and sensitivity (Experiment II) of the measured MU properties were compared for the MUs tracked across sessions, with respect to all MUs identified in each session. In Experiment I, on average 38.3% and 40.1% of the identified MUs could be

High-power-density, high-energy-density fluorinated graphene for primary lithium batteries

NASA Astrophysics Data System (ADS)

Zhong, Guiming; Chen, Huixin; Huang, Xingkang; Yue, Hongjun; Lu, Canzhong

2018-03-01

Li/CFx is one of the highest-energy-density primary batteries; however, poor rate capability hinders its practical applications in high-power devices. Here we report a preparation of fluorinated graphene (GFx) with superior performance through a direct gas fluorination. We find that the so-called “semi-ionic” C-F bond content in all C-F bonds presents a more critical impact on rate performance of the GFx in comparison with sp2 C content in the GFx, morphology, structure, and specific surface area of the materials. The rate capability remains excellent before the semi-ionic C-F bond proportion in the GFx decreases. Thus, by optimizing semi-ionic C-F content in our GFx, we obtain the optimal x of 0.8, with which the GF0.8 exhibits a very high energy density of 1073 Wh kg-1 and an excellent power density of 21460 W kg-1 at a high current density of 10 A g-1. More importantly, our approach opens a new avenue to obtain fluorinated carbon with high energy densities without compromising high power densities.

Reflectance confocal microscopy vs. standardized skin surface biopsy for measuring the density of Demodex mites.

PubMed

Turgut Erdemir, A; Gurel, M S; Koku Aksu, A E; Bilgin Karahalli, F; Incel, P; Kutlu Haytoğlu, N S; Falay, T

2014-11-01

Reflectance confocal microscopy (RCM) has been recently shown to be effective for measuring the Demodex mite density. To compare and demonstrate the advantages and disadvantages of standardized skin surface biopsy (SSSB) and RCM for measuring the density of Demodex mites. Forty-eight patients (30 female, 18 male) and 47 healthy controls (30 female, 17 male) were enrolled in the study. The patients diagnoses were pityriasis folliculorum (n = 40), papulopustulary rosecea (n = 7) and erythema-telengiectatic rosacea (n = 1). The area with the most intense erythema on the right cheek was selected for imaging with RCM (VivaScope 3000) and SSSB. Forty-two patients demonstrated high Demodex density [(Dd) > 5 mites/cm(2) ] with SSSB (85.7%). RCM identified demodicosis in 48 patients (100%). The mean Dd measured with RCM (409.8 ± 209.2) was significantly higher than SSSB (15.33 ± 18.1) (P < 0.001). In the patients, RCM demonstrated the mean number of mites 40.90 ± 20.9 and 4.11 ± 6.4 in the controls per 10 mm(2) area. The corresponding mean number of 2.63 ± 0.77 mites was detected in the infested follicles per area of view compared to a mean of 0.77 ± 0.98 mites in the infested follicles in the controls (P < 0.001). Reflectance confocal microscopy is a fast, direct and noninvasive method for Demodex-associated diseases and it is superior to SSSB for Demodex mite detection. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Tailoring density and optical and thermal behavior of gold surfaces and nanoparticles exploiting aromatic dithiols.

PubMed

Bruno, Giovanni; Babudri, Francesco; Operamolla, Alessandra; Bianco, Giuseppe V; Losurdo, Maria; Giangregorio, Maria M; Hassan Omar, Omar; Mavelli, Fabio; Farinola, Gianluca M; Capezzuto, Pio; Naso, Francesco

2010-06-01