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

Science.gov (United States)

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

2016-01-01

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

Physisorption of an electron in deep surface potentials off a dielectric surface

International Nuclear Information System (INIS)

Heinisch, R. L.; Bronold, F. X.; Fehske, H.

2011-01-01

We study phonon-mediated adsorption and desorption of an electron at dielectric surfaces with deep polarization-induced surface potentials where multiphonon transitions are responsible for electron energy relaxation. Focusing on multiphonon processes due to the nonlinearity of the coupling between the external electron and the acoustic bulk phonon triggering the transitions between surface states, we calculate electron desorption times for graphite, MgO, CaO, Al 2 O 3 , and SiO 2 and electron sticking coefficients for Al 2 O 3 , CaO, and SiO 2 . To reveal the kinetic stages of electron physisorption, we moreover study the time evolution of the image-state occupancy and the energy-resolved desorption flux. Depending on the potential depth and the surface temperature, we identify two generic scenarios: (i) adsorption via trapping in shallow image states followed by relaxation to the lowest image state and desorption from that state via a cascade through the second strongly bound image state in not too deep potentials, and (ii) adsorption via trapping in shallow image states but followed by a relaxation bottleneck retarding the transition to the lowest image state and desorption from that state via a one-step process to the continuum in deep potentials.

Investigation of the surface potential of TiO2 (110) by frequency-modulation Kelvin probe force microscopy

Science.gov (United States)

Kou, Lili; Li, Yan Jun; Kamijyo, Takeshi; Naitoh, Yoshitaka; Sugawara, Yasuhiro

2016-12-01

We investigate the surface potential distribution on a TiO2 (110)-1 × 1 surface by Kelvin probe force microscopy (KPFM) and atom-dependent bias-distance spectroscopic mapping. The experimental results demonstrate that the local contact potential difference increases on twofold-coordinated oxygen sites, and decreases on OH defects and fivefold-coordinated Ti sites. We propose a qualitative model to explain the origin of the surface potential of TiO2 (110). We qualitatively calculate the surface potential induced by chemical potential and permanent surface dipole. The calculated results agree with our experimental ones. Therefore, we suggest that the surface potential of TiO2 (110) is dominated not only by the permanent surface dipole between the tip apex atom and surface, but also by the dipoles induced by the chemical interaction between the tip and sample. The KPFM technique demonstrate the possibility of investigation of the charge transfer phenomenon on TiO2 surface under gas conditions. It is useful for the elucidation of the mechanism of the catalytic reactions.

Increased Surface Wind Speeds Follow Diminishing Arctic Sea Ice

Science.gov (United States)

Mioduszewski, J.; Vavrus, S. J.; Wang, M.; Holland, M. M.; Landrum, L.

2017-12-01

Projections of Arctic sea ice through the end of the 21st century indicate the likelihood of a strong reduction in ice area and thickness in all seasons, leading to a substantial thermodynamic influence on the overlying atmosphere. This is likely to have an effect on winds over the Arctic Basin, due to changes in atmospheric stability and/or baroclinicity. Prior research on future Arctic wind changes is limited and has focused mainly on the practical impacts on wave heights in certain seasons. Here we attempt to identify patterns and likely mechanisms responsible for surface wind changes in all seasons across the Arctic, particularly those associated with sea ice loss in the marginal ice zone. Sea level pressure, near-surface (10 m) and upper-air (850 hPa) wind speeds, and lower-level dynamic and thermodynamic variables from the Community Earth System Model Large Ensemble Project (CESM-LE) were analyzed for the periods 1971-2000 and 2071-2100 to facilitate comparison between a present-day and future climate. Mean near-surface wind speeds over the Arctic Ocean are projected to increase by late century in all seasons but especially during autumn and winter, when they strengthen by up to 50% locally. The most extreme wind speeds in the 90th percentile change even more, increasing in frequency by over 100%. The strengthened winds are closely linked to decreasing lower-tropospheric stability resulting from the loss of sea ice cover and consequent surface warming (locally over 20 ºC warmer in autumn and winter). A muted pattern of these future changes is simulated in CESM-LE historical runs from 1920-2005. The enhanced winds near the surface are mostly collocated with weaker winds above the boundary layer during autumn and winter, implying more vigorous vertical mixing and a drawdown of high-momentum air.The implications of stronger future winds include increased coastal hazards and the potential for a positive feedback with sea ice by generating higher winds and

Impact of organic overlayers on a-Si:H/c-Si surface potential

KAUST Repository

Seif, Johannes P.

2017-04-11

Bilayers of intrinsic and doped hydrogenated amorphous silicon, deposited on crystalline silicon (c-Si) surfaces, simultaneously provide contact passivation and carrier collection in silicon heterojunction solar cells. Recently, we have shown that the presence of overlaying transparent conductive oxides can significantly affect the c-Si surface potential induced by these amorphous silicon stacks. Specifically, deposition on the hole-collecting bilayers can result in an undesired weakening of contact passivation, thereby lowering the achievable fill factor in a finished device. We test here a variety of organic semiconductors of different doping levels, overlaying hydrogenated amorphous silicon layers and silicon-based hole collectors, to mitigate this effect. We find that these materials enhance the c-Si surface potential, leading to increased implied fill factors. This opens opportunities for improved device performance.

Impact of organic overlayers on a-Si:H/c-Si surface potential

KAUST Repository

Seif, Johannes P.; Niesen, Bjoern; Tomasi, Andrea; Ballif, Christophe; De Wolf, Stefaan

2017-01-01

Bilayers of intrinsic and doped hydrogenated amorphous silicon, deposited on crystalline silicon (c-Si) surfaces, simultaneously provide contact passivation and carrier collection in silicon heterojunction solar cells. Recently, we have shown that the presence of overlaying transparent conductive oxides can significantly affect the c-Si surface potential induced by these amorphous silicon stacks. Specifically, deposition on the hole-collecting bilayers can result in an undesired weakening of contact passivation, thereby lowering the achievable fill factor in a finished device. We test here a variety of organic semiconductors of different doping levels, overlaying hydrogenated amorphous silicon layers and silicon-based hole collectors, to mitigate this effect. We find that these materials enhance the c-Si surface potential, leading to increased implied fill factors. This opens opportunities for improved device performance.

Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

International Nuclear Information System (INIS)

Osborn, David L.

2017-01-01

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential and well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.

Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

Science.gov (United States)

Osborn, David L.

2017-05-01

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low-temperature combustion and in the oxidation of volatile organic compounds in Earth's atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization makes characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, and master equation methods enable a holistic treatment of both sequential and well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.

Artificial Niches for Stromal Stem Cells as a Potential Instrument for the Design of the Surface of Biomimetic Osteogenic Materials

Science.gov (United States)

Khlusov, I. A.; Khlusova, M. Yu.; Pichugin, V. F.; Sharkeev, Yu. P.; Legostaeva, E. V.

2014-02-01

A relationship between the topography of rough calcium phosphate surfaces having osteogenic niche-reliefs and the electrostatic potential of these surfaces as a possible instrument to control stromal stem cells has been investigated. The in vitro culture of human lung prenatal stromal cells on nanostructured/ultrafine-grained VT1.0 titanium alloy plates with bilateral rough calcium phosphate (CaP) microarc coating was used. It was established that the amplitude of the electret CaP surface potential linearly increased with increasing area of valleys (sockets), and the negative charge is formed on the socket surface. The area of alkaline phosphatase staining (the marker of osteoblast maturation and differentiation) of adherent CD34- CD44+ cells increases linearly with increasing area of artificial microterritory (socket) of the CaP surface occupied with each cell. The negative electret potential in valleys (sockets) of microarc CaP coatings can be the physical mechanism mediating the influence of the surface topography on osteogenic maturation and differentiation of cells in vitro. This mechanism can be called "niche-potential" and can be used as an instrument for biomimetic modification of smooth CaP surfaces to strengthen their integration with the bone tissue.

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

Directory of Open Access Journals (Sweden)

Matthew A. Brown

2016-01-01

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

Influence of surface conductivity on the apparent zeta potential of calcite.

Science.gov (United States)

Li, Shuai; Leroy, Philippe; Heberling, Frank; Devau, Nicolas; Jougnot, Damien; Chiaberge, Christophe

2016-04-15

Zeta potential is a physicochemical parameter of particular importance in describing the surface electrical properties of charged porous media. However, the zeta potential of calcite is still poorly known because of the difficulty to interpret streaming potential experiments. The Helmholtz-Smoluchowski (HS) equation is widely used to estimate the apparent zeta potential from these experiments. However, this equation neglects the influence of surface conductivity on streaming potential. We present streaming potential and electrical conductivity measurements on a calcite powder in contact with an aqueous NaCl electrolyte. Our streaming potential model corrects the apparent zeta potential of calcite by accounting for the influence of surface conductivity and flow regime. We show that the HS equation seriously underestimates the zeta potential of calcite, particularly when the electrolyte is diluted (ionic strength ⩽ 0.01 M) because of calcite surface conductivity. The basic Stern model successfully predicted the corrected zeta potential by assuming that the zeta potential is located at the outer Helmholtz plane, i.e. without considering a stagnant diffuse layer at the calcite-water interface. The surface conductivity of calcite crystals was inferred from electrical conductivity measurements and computed using our basic Stern model. Surface conductivity was also successfully predicted by our surface complexation model. Copyright © 2016 Elsevier Inc. All rights reserved.

Time-dependent image potential at a metal surface

International Nuclear Information System (INIS)

Alducin, M.; Diez Muino, R.; Juaristi, J.I.

2003-01-01

Transient effects in the image potential induced by a point charge suddenly created in front of a metal surface are studied. The time evolution of the image potential is calculated using linear response theory. Two different time scales are defined: (i) the time required for the creation of the image potential and (ii) the time it takes to converge to its stationary value. Their dependence on the distance of the charge to the surface is discussed. The effect of the electron gas damping is also analyzed. For a typical metallic density, the order of magnitude of the creation time is 0.1 fs, whereas for a charge created close to the surface the convergence time is around 1-2 fs

Surface effects on mean inner potentials studied using density functional theory

Energy Technology Data Exchange (ETDEWEB)

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

2015-12-15

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

Image potential resonances of the aluminum (100) surface; Bildpotentialresonanzen der Aluminium-(100)-Oberflaeche

Energy Technology Data Exchange (ETDEWEB)

Winter, Matthias

2011-07-08

Image-potential resonances on the (100) surface of pure Aluminum are investigated experimentally and theoretically. The experiments are conducted both energy- and time-resolved using the method of two-photon photoemission spectroscopy. The main attention of the theoretical examination and extensive numerical calculations is devoted to the interaction between surface and bulk states. Image-potential resonances on Al(100) are a system in which a complete series of discrete Rydberg states strongly couples to a continuum of states. As a simple metal it also provides a good opportunity to test theoretical models of the structure of the potential at metal surfaces. This work represents the first high-resolution investigation of image-potential resonances with such strong resonance character. For the first time, it is demonstrated experimentally that isolated image-potential resonances exist on an Aluminum surface. On the (100) surface of Aluminum the second through fifth image-potential resonance are resolved and both, their energies and lifetimes are measured. The binding energies of the image-potential resonances form a Rydberg series of states {epsilon}{sub n}=-(0,85 eV)/((n+a){sup 2}). Within the accuracy of the measurement it is not necessary to introduce a quantum defect a (a=0.022{+-}0.035). Using angle-resolved two-photon photoemission spectroscopy the effective mass of electrons in the second image-potential resonance is measured to 1.01{+-}0.11 electron masses. The lifetimes of the resonances increase as {tau}{sub n} = (1.0{+-}0.2)fs.n{sup 3} starting from n=2. Calculations using the density matrix formalism show that the experimentally observed lifetimes can be explained well by electrons decaying into the bulk. The effect of resonance trapping leads to extended lifetimes in the process. Contrary to common theoretical models of image-potential states at metal surfaces the first image-potential resonance cannot be observed in two-photon photoemission on Al(100

Corrected body surface potential mapping.

Science.gov (United States)

Krenzke, Gerhard; Kindt, Carsten; Hetzer, Roland

2007-02-01

In the method for body surface potential mapping described here, the influence of thorax shape on measured ECG values is corrected. The distances of the ECG electrodes from the electrical heart midpoint are determined using a special device for ECG recording. These distances are used to correct the ECG values as if they had been measured on the surface of a sphere with a radius of 10 cm with its midpoint localized at the electrical heart midpoint. The equipotential lines of the electrical heart field are represented on the virtual surface of such a sphere. It is demonstrated that the character of a dipole field is better represented if the influence of the thorax shape is reduced. The site of the virtual reference electrode is also important for the dipole character of the representation of the electrical heart field.

Rapid surface accumulation of NMDA receptors increases glutamatergic excitation during status epilepticus.

Science.gov (United States)

Naylor, David E; Liu, Hantao; Niquet, Jerome; Wasterlain, Claude G

2013-06-01

After 1h of lithium-pilocarpine status epilepticus (SE), immunocytochemical labeling of NMDA receptor NR1 subunits reveals relocation of subunits from the interior to the cell surface of dentate gyrus granule cells and CA3 pyramidal cells. Simultaneously, an increase in NMDA-miniature excitatory postsynaptic currents (mEPSC) as well as an increase in NMDA receptor-mediated tonic currents is observed in hippocampal slices after SE. Mean-variance analysis of NMDA-mEPSCs estimates that the number of functional postsynaptic NMDA receptors per synapse increases 38% during SE, and antagonism by ifenprodil suggests that an increase in the surface representation of NR2B-containing NMDA receptors is responsible for the augmentation of both the phasic and tonic excitatory currents with SE. These results provide a potential mechanism for an enhancement of glutamatergic excitation that maintains SE and may contribute to excitotoxic injury during SE. Therapies that directly antagonize NMDA receptors may be a useful therapeutic strategy during refractory SE. Copyright © 2013 Elsevier Inc. All rights reserved.

Effect of potential attraction term on surface tension of ionic liquids

Science.gov (United States)

Vaziri, N.; Khordad, R.; Rezaei, G.

2018-03-01

In this work, we have studied the effect of attraction term of molecular potential on surface tension of ionic liquids (ILs). For this purpose, we have introduced two different potential models to obtain analytical expressions for the surface tension of ILs. The introduced potential models have different attraction terms. The obtained surface tensions in this work have been compared with other theoretical methods and also experimental data. Using the calculated surface tension, the sound velocity is also estimated. We have studied the structural effects on the surface tensions of imidazolium-based ionic liquids. It is found that the cation alkyl chain length and the anion size play important roles to the surface tension of the selected ionic liquids. The calculated surface tensions show a good harmony with experimental data. It is clear that the attraction term of molecular potential has an important role on surface tension and sound velocity of our system.

Effect of surface roughness and surface modification of indium tin oxide electrode on its potential response to tryptophan

International Nuclear Information System (INIS)

Khan, Md. Zaved Hossain; Nakanishi, Takuya; Kuroiwa, Shigeki; Hoshi, Yoichi; Osaka, Tetsuya

2011-01-01

Highlights: → We examine factors affecting potential response of ITO electrode to tryptophan. → Surface roughness of ITO electrode affects the stability of its rest potential. → Surface modification is effective for ITO electrode with a certain roughness. → Optimum values of work function exist for potential response of ITO to tryptophan. - Abstract: The effect of surface modification of indium tin oxide (ITO) electrode on its potential response to tryptophan was investigated for ITO substrates with different surface roughness. It was found that a small difference in surface roughness, between ∼1 and ∼2 nm of R a evaluated by atomic force microscopy, affects the rest potential of ITO electrode in the electrolyte. A slight difference in In:Sn ratio at the near surface of the ITO substrates, measured by angle-resolved X-ray photoelectron spectrometry and Auger electron spectroscopy is remarkable, and considered to relate with surface roughness. Interestingly, successive modification of the ITO surface with aminopropylsilane and disuccinimidyl suberate, of which essentiality to the potential response to indole compounds we previously reported, improved the stability of the rest potential and enabled the electrodes to respond to tryptophan in case of specimens with R a values ranging between ∼2 and ∼3 nm but not for those with R a of ∼1 nm. It was suggested that there are optimum values of effective work function of ITO for specific potential response to tryptophan, which can be obtained by the successive modification of ITO surface.

The sea surface currents as a potential factor in the estimation and monitoring of wave energy potential

Science.gov (United States)

Zodiatis, George; Galanis, George; Nikolaidis, Andreas; Stylianoy, Stavros; Liakatas, Aristotelis

2015-04-01

The use of wave energy as an alternative renewable is receiving attention the last years under the shadow of the economic crisis in Europe and in the light of the promising corresponding potential especially for countries with extended coastline. Monitoring and studying the corresponding resources is further supported by a number of critical advantages of wave energy compared to other renewable forms, like the reduced variability and the easier adaptation to the general grid, especially when is jointly approached with wind power. Within the framework, a number of countries worldwide have launched research and development projects and a significant number of corresponding studies have been presented the last decades. However, in most of them the impact of wave-sea surface currents interaction on the wave energy potential has not been taken into account neglecting in this way a factor of potential importance. The present work aims at filling this gap for a sea area with increased scientific and economic interest, the Eastern Mediterranean Sea. Based on a combination of high resolution numerical modeling approach with advanced statistical tools, a detailed analysis is proposed for the quantification of the impact of sea surface currents, which produced from downscaling the MyOcean-FO regional data, to wave energy potential. The results although spatially sensitive, as expected, prove beyond any doubt that the wave- sea surface currents interaction should be taken into account for similar resource analysis and site selection approaches since the percentage of impact to the available wave power may reach or even exceed 20% at selected areas.

Fluorescence quenching studies of potential-dependent DNA reorientation dynamics at glassy carbon electrode surfaces.

Science.gov (United States)

Li, Qin; Cui, Chenchen; Higgins, Daniel A; Li, Jun

2012-09-05

The potential-dependent reorientation dynamics of double-stranded DNA (ds-DNA) attached to planar glassy carbon electrode (GCE) surfaces were investigated. The orientation state of surface-bound ds-DNA was followed by monitoring the fluorescence from a 6-carboxyfluorescein (FAM6) fluorophore covalently linked to the distal end of the DNA. Positive potentials (i.e., +0.2 V vs open circuit potential, OCP) caused the ds-DNA to align parallel to the electrode surface, resulting in strong dipole-electrode quenching of FAM6 fluorescence. Switching of the GCE potential to negative values (i.e., -0.2 V vs OCP) caused the ds-DNA to reorient perpendicular to the electrode surface, with a concomitant increase in FAM6 fluorescence. In addition to the very fast (submilliseconds) dynamics of the initial reorientation process, slow (0.1-0.9 s) relaxation of FAM6 fluorescence to intermediate levels was also observed after potential switching. These dynamics have not been previously described in the literature. They are too slow to be explained by double layer charging, and chronoamperometry data showed no evidence of such effects. Both the amplitude and rate of the dynamics were found to depend upon buffer concentration, and ds-DNA length, demonstrating a dependence on the double layer field. The dynamics are concluded to arise from previously undetected complexities in the mechanism of potential-dependent ds-DNA reorientation. The possible origins of these dynamics are discussed. A better understanding of these dynamics will lead to improved models for potential-dependent ds-DNA reorientation at electrode surfaces and will facilitate the development of advanced electrochemical devices for detection of target DNAs.

Surface contact potential patches and Casimir force measurements

International Nuclear Information System (INIS)

Kim, W. J.; Sushkov, A. O.; Lamoreaux, S. K.; Dalvit, D. A. R.

2010-01-01

We present calculations of contact potential surface patch effects that simplify previous treatments. It is shown that, because of the linearity of Laplace's equation, the presence of patch potentials does not affect an electrostatic calibration of a two-plate Casimir measurement apparatus. Using models that include long-range variations in the contact potential across the plate surfaces, a number of experimental observations can be reproduced and explained. For these models, numerical calculations show that if a voltage is applied between the plates which minimizes the force, a residual electrostatic force persists, and that the minimizing potential varies with distance. The residual force can be described by a fit to a simple two-parameter function involving the minimizing potential and its variation with distance. We show the origin of this residual force by use of a simple parallel capacitor model. Finally, the implications of a residual force that varies in a manner different from 1/d on the accuracy of previous Casimir measurements is discussed.

In vivo Raman spectroscopy detects increased epidermal antioxidative potential with topically applied carotenoids

International Nuclear Information System (INIS)

Lademann, J; Richter, H; Patzelt, A; Darvin, M; Sterry, W; Fluhr, J W; Caspers, P J; Van der Pol, A; Zastrow, L

2009-01-01

In the present study, the distribution of the carotenoids as a marker for the complete antioxidative potential in human skin was investigated before and after the topical application of carotenoids by in vivo Raman spectroscopy with an excitation wavelength of 785 nm. The carotenoid profile was assessed after a short term topical application in 4 healthy volunteers. In the untreated skin, the highest concentration of natural carotenoids was detected in different layers of the stratum corneum (SC) close to the skin surface. After topical application of carotenoids, an increase in the antioxidative potential in the skin could be observed. Topically applied carotenoids penetrate deep into the epidermis down to approximately 24 μm. This study supports the hypothesis that antioxidative substances are secreted via eccrine sweat glands and/or sebaceous glands to the skin surface. Subsequently they penetrate into the different layers of the SC

Surface potential-governed cellular osteogenic differentiation on ferroelectric polyvinylidene fluoride trifluoroethylene films.

Science.gov (United States)

Tang, Bolin; Zhang, Bo; Zhuang, Junjun; Wang, Qi; Dong, Lingqing; Cheng, Kui; Weng, Wenjian

2018-05-02

Surface potential of biomaterials can dramatically influence cellular osteogenic differentiation. In this work, a wide range of surface potential on ferroelectric polyvinylidene fluoride trifluoroethylene (P(VDF-TrFE)) films was designed to get insight into the interfacial interaction of cell-charged surface. The P(VDF-TrFE) films poled by contact electric poling at various electric fields obtained well stabilized surface potential, with wide range from -3 to 915 mV. The osteogenic differentiation level of cells cultured on the films was strongly dependent on surface potential and reached the optimum at 391 mV in this system. Binding specificity assay indicated that surface potential could effectively govern the binding state of the adsorbed fibronectin (FN) with integrin. Molecular dynamic (MD) simulation further revealed that surface potential brought a significant difference in the relative distance between RGD and synergy PHSRN sites of adsorbed FN, resulting in a distinct integrin-FN binding state. These results suggest that the full binding of integrin α5β1 with both RGD and PHSRN sites of FN possesses a strong ability to activate osteogenic signaling pathway. This work sheds light on the underlying mechanism of osteogenic differentiation behavior on charged material surfaces, and also provides a guidance for designing a reasonable charged surface to enhance osteogenic differentiation. The ferroelectric P(VDF-TrFE) films with steady and a wide range of surface potential were designed to understand underlying mechanism of cell-charged surface interaction. The results showed that the charged surface well favored upregulation of osteogenic differentiation of MC3T3-E1 cells, and more importantly, a highest level occurred on the film with a moderate surface potential. Experiments and molecular dynamics simulation demonstrated that the surface potential could govern fibronectin conformation and then the integrin-fibronectin binding. We propose that a full binding

Why does tropical convective available potential energy (CAPE) increase with warming?

Science.gov (United States)

Seeley, Jacob T.; Romps, David M.

2015-12-01

Recent work has produced a theory for tropical convective available potential energy (CAPE) that highlights the Clausius-Clapeyron (CC) scaling of the atmosphere's saturation deficit as a driver of increases in CAPE with warming. Here we test this so-called "zero-buoyancy" theory for CAPE by modulating the saturation deficit of cloud-resolving simulations of radiative-convective equilibrium in two ways: changing the sea surface temperature (SST) and changing the environmental relative humidity (RH). For earthlike and warmer SSTs, undilute parcel buoyancy in the lower troposphere is insensitive to increasing SST because of a countervailing CC scaling that balances the increase in the saturation deficit; however, buoyancy increases dramatically with SST in the upper troposphere. Conversely, in the RH experiment, undilute buoyancy throughout the troposphere increases monotonically with decreasing RH. We show that the zero-buoyancy theory successfully predicts these contrasting behaviors, building confidence that it describes the fundamental physics of CAPE and its response to warming.

Influence of Surface Charge/Potential of a Gold Electrode on the Adsorptive/Desorptive Behaviour of Fibrinogen

International Nuclear Information System (INIS)

Dargahi, Mahdi; Konkov, Evgeny; Omanovic, Sasha

2015-01-01

Highlights: • Adsorptive/desorptive behavior of fibrinogen (FG) on an electrochemically-polarized gold substrate is reported. • The adsorption affinity of FG (afFG) is constant on a negatively-charged substrate surface. • The afFG increases linearly with an increase in positive substrate surface charge. • The FG adsorption kinetics is strongly dependant on substrate surface charge. • The adsorbed FG layer can be desorbed by electrochemical evolution of hydrogen and oxygen. - Abstract: The effect of gold substrate surface charge (potential) on adsorptive/desorptive behaviour of fibrinogen (FG) was studied by employing differential capacitance (DC) and polarization modulated infrared reflection absorption spectroscopy (PM-IRRAS), in terms of FG adsorption thermodynamics, kinetics, and desorption kinetics. The gold substrate surface charge was modulated in-situ within the electrochemical double-layer region by means of electrochemical potentiostatic polarization in a FG-containing electrolyte, thus avoiding the interference of other physico-chemical properties of the gold surface on FG’s interfacial behaviour. The FG adsorption equilibrium was modeled using the Langmuir isotherm. Highly negative values of apparent Gibbs free energy of adsorption (ranging from from −52.1 ± 0.4 to −55.8 ± 0.8 kJ mol −1 , depending on the FG adsorption potential) indicated a highly spontaneous and strong adsorption of FG onto the gold surface. The apparent Gibbs free energy of adsorption was found to be independent of surface charge when the surface was negatively charged. However, when the gold surface was positively charged, the apparent Gibbs free energy of adsorption exhibited a pronounced linear relationship with the surface charge, shifting to more negative values with an increase in positive electrode potential. The adsorption kinetics of FG was also found to be dependent on gold surface charge in a similar manner to the apparent Gibbs free energy of adsorption

Potential energy surfaces for nucleon exchanging in dinuclear systems

International Nuclear Information System (INIS)

Li Jianfeng; Xu Hushan; Li Wenfei; Zuo Wei; Li Junqing; Wang Nan; Zhao Enguang

2003-01-01

The experimental measurements have provided the evidence that the suppression of fusion cross-section caused by quasi-fission is very important for the synthesis of super-heavy nuclei by heavy ion collisions. The potential energy surface due to the nucleon transfer in the collision process is the driven potential, which governs the nucleon transfer, so that governs the competition between the fusion and quasi-fission. The dinuclear system potential energy surface also gives the information about the optimum projectile-target combination, as well as the optimum excitation energy for the synthesis of super-heavy nuclei by heavy ion collisions

Reversible Compositional Control of Oxide Surfaces by Electrochemical Potentials

KAUST Repository

Mutoro, Eva

2012-01-05

Perovskite oxides can exhibit a wide range of interesting characteristics such as being catalytically active and electronically/ionically conducting, and thus, they have been used in a number of solid-state devices such as solid oxide fuel cells (SOFCs) and sensors. As the surface compositions of perovskites can greatly influence the catalytic properties, knowing and controlling their surface compositions is crucial to enhance device performance. In this study, we demonstrate that the surface strontium (Sr) and cobalt (Co) concentrations of perovskite-based thin films can be controlled reversibly at elevated temperatures by applying small electrical potential biases. The surface compositional changes of La 0.8Sr 0.2CoO 3-δ (LSC 113), (La 0.5Sr 0.5) 2CoO 4±δ (LSC 214), and LSC 214-decorated LSC 113 films (LSC 113/214) were investigated in situ by utilizing synchrotron-based X-ray photoelectron spectroscopy (XPS), where the largest changes of surface Sr were found for the LSC 113/214 surface. These findings offer the potential of reversibly controlling the surface functionality of perovskites. © 2011 American Chemical Society.

Recent characterization activities of Midway Valley as a potential repository surface facility site

International Nuclear Information System (INIS)

Gibson, J.D.; Wesling, J.R.; Swan, F.H.; Bullard, T.F.

1992-01-01

Midway Valley, located at the eastern base of Yucca Mountain, Nye County, Nevada, has been identified as a possible location for the surface facilities of a potential high-level nuclear-waste repository. This structural and topographic valley is bounded by two north- trending, down-to-the-west normal faults: the Paintbrush Canyon fault on the east and the Bow Ridge fault on the west. Surface and near-surface geological data have been acquired from Midway Valley during the past three years with particular emphasis on evaluating the existence of Quaternary faults. A detailed (1:6000) surficial geological map has been prepared based on interpretation of new and existing aerial photographs, field mapping, soil pits, and trenches. No evidence was found that would indicate displacement of these surficial deposits along previously unrecognized faults. However, given the low rates of Quaternary faulting and the extensive areas that are covered by late Pleistocene to Holocene deposits south of Sever Wash, Quaternary faulting between known faults cannot be precluded based on surface evidence alone. Middle to late Pleistocene alluvial fan deposits (Unit Q3) exist at or near the surface throughout Midway Valley. Confidence is increased that the potential for surface fault rupture in Midway Valley can be assessed by excavations that expose the deposits and soils associated with Unit Q3 or older units (middle Pleistocene or earlier)

Effects of shrub and tree cover increase on the near-surface atmosphere in northern Fennoscandia

Directory of Open Access Journals (Sweden)

J. H. Rydsaa

2017-09-01

Full Text Available Increased shrub and tree cover in high latitudes is a widely observed response to climate change that can lead to positive feedbacks to the regional climate. In this study we evaluate the sensitivity of the near-surface atmosphere to a potential increase in shrub and tree cover in the northern Fennoscandia region. We have applied the Weather Research and Forecasting (WRF model with the Noah-UA land surface module in evaluating biophysical effects of increased shrub cover on the near-surface atmosphere at a fine resolution (5.4 km  ×  5.4 km. Perturbation experiments are performed in which we prescribe a gradual increase in taller vegetation in the alpine shrub and tree cover according to empirically established bioclimatic zones within the study region. We focus on the spring and summer atmospheric response. To evaluate the sensitivity of the atmospheric response to inter-annual variability in climate, simulations were conducted for two contrasting years, one warm and one cold. We find that shrub and tree cover increase leads to a general increase in near-surface temperatures, with the highest influence seen during the snowmelt season and a more moderate effect during summer. We find that the warming effect is stronger in taller vegetation types, with more complex canopies leading to decreases in the surface albedo. Counteracting effects include increased evapotranspiration, which can lead to increased cloud cover, precipitation, and snow cover. We find that the strength of the atmospheric feedback is sensitive to snow cover variations and to a lesser extent to summer temperatures. Our results show that the positive feedback to high-latitude warming induced by increased shrub and tree cover is a robust feature across inter-annual differences in meteorological conditions and will likely play an important role in land–atmosphere feedback processes in the future.

Effects of external surface charges on the enhanced piezoelectric potential of ZnO and AlN nanowires and nanotubes

Directory of Open Access Journals (Sweden)

Seong Min Kim

2012-12-01

Full Text Available We theoretically investigate external surface charge effects on piezoelectric potential of ZnO and AlN nanowires (NWs and nanotubes (NTs under uniform compression. The free carrier depletion caused by negative surface charges via surface functionalization on vertically compressed ZnO and AlN NWs/NTs is simulated using finite element calculation; this indicates the enhancement of piezoelectric potential is due to the free carriers (electrons being fully depleted at the critical surface charge density. Numerical simulations reveal that full coverage of surface charges surrounding the NTs increases the piezoelectric output potential exponentially within a relatively smaller range of charge density compared to the case of NWs for a typical donor concentration (∼1017 cm−3. The model can be used to design functional high-power semiconducting piezoelectric nanogenerators.

Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

National Research Council Canada - National Science Library

Pai, Sharmila

1998-01-01

... on the potential energy surface were calculated using the 6-31G and 6-311 +Gbasis sets. DFT(B3LYP) geometry optimizations and zero-point corrections for critical points on the potential energy surface were calculated with the 6-31G, 6-311...

Surface potential domains on lamellar P3OT structures

Energy Technology Data Exchange (ETDEWEB)

Perez-GarcIa, B [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Abad, J [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Urbina, A [Departamento Electronica, TecnologIa de Computadoras y Proyectos, Universidad Politecnica de Cartagena, E-30202 Cartagena (Spain); Colchero, J [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Palacios-Lidon, E [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain)

2008-02-13

In this work the electrostatic properties of poly(3-octylthiophene) thin films have been studied on a nanometer scale by means of electrostatic force microscopy and Kelvin probe microscopy (KPM). The KPM images reveal that different surface contact potential domains coexist on the polymer surface. This result, together with additional capacitance measurements, indicates that the potential domains are related to the existence of dipoles due to different molecular arrangements. Finally, capacitance measurements as a function of the tip-sample bias voltage show that in all regions large band bending effects take place.

Surface potential domains on lamellar P3OT structures

International Nuclear Information System (INIS)

Perez-GarcIa, B; Abad, J; Urbina, A; Colchero, J; Palacios-Lidon, E

2008-01-01

In this work the electrostatic properties of poly(3-octylthiophene) thin films have been studied on a nanometer scale by means of electrostatic force microscopy and Kelvin probe microscopy (KPM). The KPM images reveal that different surface contact potential domains coexist on the polymer surface. This result, together with additional capacitance measurements, indicates that the potential domains are related to the existence of dipoles due to different molecular arrangements. Finally, capacitance measurements as a function of the tip-sample bias voltage show that in all regions large band bending effects take place

Potential energy surface of alanine polypeptide chains

DEFF Research Database (Denmark)

Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

2006-01-01

The multidimensional potential energy surfaces of the peptide chains consisting of three and six alanine (Ala) residues have been studied with respect to the degrees of freedom related to the twist of these molecules relative to the peptide backbone (these degrees of freedom are responsible...

Surface motion and confinement potential for a microwave confined corona

International Nuclear Information System (INIS)

Ensley, D.L.

1979-07-01

Approximate time dependent solutions for surface velocities and potentials are given for a plane polarized microwave field confining a hot, over-dense plasma corona. Steady state solutions to Poissons' equation can be applied to the time dependent case, provided transit time effects are included. The product of ion pressure and potential wave (surface) velocity gives an average heating rate approx. 7/32 NKT 0 V/sub theta/ directly to the ions

Change of the work function and potential barrier transparency of W(100) and GaAs(110) single crystals during removing the inherent surface oxide layer

International Nuclear Information System (INIS)

Asalkhanov, Yu.I.; Saneev, Eh.L.

2002-01-01

Changes of current voltage characteristics of slow monoenergetic electron beam through the surfaces of W(100) and GaAs(100) single crystals have been measured in the process of surface oxide layers elimination. It is shown that work function is decreased and transparency coefficient of surface potential barrier is increased under increasing the temperature of vacuum annealing. Peculiarities of surface potential change under oxide layer elimination in metals and semiconductors are discussed [ru

Tuning the surface potential of Ag surfaces by chemisorption of oppositely-oriented thiolated carborane dipoles

Czech Academy of Sciences Publication Activity Database

Lübben, J.F.; Baše, Tomáš; Rupper, P.; Künniger, T.; Macháček, Jan; Guimond, S.

2011-01-01

Roč. 354, č. 1 (2011), s. 168-174 ISSN 0021-9797 R&D Projects: GA AV ČR(CZ) IAA400320901 Keywords : Adsorption * Thiolated carboranes * Silver surface * Surface potential * X-ray photoelectron spectroscopy Subject RIV: CA - Inorganic Chemistry Impact factor: 3.070, year: 2011

Application of Volta potential mapping to determine metal surface defects

International Nuclear Information System (INIS)

Nazarov, A.; Thierry, D.

2007-01-01

As a rule, stress or fatigue cracks originate from various surface imperfections, such as pits, inclusions or locations showing a residual stress. It would be very helpful for material selection to be able to predict the likelihood of environment-assisted cracking or pitting corrosion. By using Scanning Kelvin Probe (the vibrating capacitor with a spatial resolution of 80 μm) the profiling of metal electron work function (Volta potential) in air is applied to the metal surfaces showing residual stress, MnS inclusions and wearing. The Volta potential is influenced by the energy of electrons at the Fermi level and drops generally across the metal/oxide/air interfaces. Inclusions (e.g. MnS) impair continuity of the passive film that locally decreases Volta potential. The stress applied gives rise to dislocations, microcracks and vacancies in the metal and the surface oxide. The defects decrease Volta and corrosion potentials; reduce the overvoltage for processes of passivity breakdown and anodic metal dissolution. These 'anodic' defects can be visualized in potential mapping that can help us to predict locations with higher risk of pitting corrosion or cracking

Resveratrol enhances airway surface liquid depth in sinonasal epithelium by increasing cystic fibrosis transmembrane conductance regulator open probability.

Directory of Open Access Journals (Sweden)

Shaoyan Zhang

Full Text Available Chronic rhinosinusitis engenders enormous morbidity in the general population, and is often refractory to medical intervention. Compounds that augment mucociliary clearance in airway epithelia represent a novel treatment strategy for diseases of mucus stasis. A dominant fluid and electrolyte secretory pathway in the nasal airways is governed by the cystic fibrosis transmembrane conductance regulator (CFTR. The objectives of the present study were to test resveratrol, a strong potentiator of CFTR channel open probability, in preparation for a clinical trial of mucociliary activators in human sinus disease.Primary sinonasal epithelial cells, immortalized bronchoepithelial cells (wild type and F508del CFTR, and HEK293 cells expressing exogenous human CFTR were investigated by Ussing chamber as well as patch clamp technique under non-phosphorylating conditions. Effects on airway surface liquid depth were measured using confocal laser scanning microscopy. Impact on CFTR gene expression was measured by quantitative reverse transcriptase polymerase chain reaction.Resveratrol is a robust CFTR channel potentiator in numerous mammalian species. The compound also activated temperature corrected F508del CFTR and enhanced CFTR-dependent chloride secretion in human sinus epithelium ex vivo to an extent comparable to the recently approved CFTR potentiator, ivacaftor. Using inside out patches from apical membranes of murine cells, resveratrol stimulated an ~8 picosiemens chloride channel consistent with CFTR. This observation was confirmed in HEK293 cells expressing exogenous CFTR. Treatment of sinonasal epithelium resulted in a significant increase in airway surface liquid depth (in µm: 8.08+/-1.68 vs. 6.11+/-0.47,control,p<0.05. There was no increase CFTR mRNA.Resveratrol is a potent chloride secretagogue from the mucosal surface of sinonasal epithelium, and hydrates airway surface liquid by increasing CFTR channel open probability. The foundation for a

An ab initio potential energy surface for the reaction N+ + H2→ NH+ + H

International Nuclear Information System (INIS)

Gittins, M.A.; Hirst, D.M.

1975-01-01

Preliminary results of ab initio unrestricted Hartree-Fock calculations for the potential energy surface for the reaction N + + H 2 →NH + + H are reported. For the collinear approach of N + to H 2 , the 3 Σ - surface has no activation barrier and has a shallow well (ca.1eV). For perpendicular approach (Csub(2V)symmetry) the 3 B 2 states is of high energy, the 3 A 2 state has a shallow well but as the bond angle increases the 3 B 1 states decreases in energy to become the state of lowest energy. Neither the collinear nor the perpendicular approaches give adiabatic pathways to the deep potential well of 3 B 1 (HNH) + . (auth.)

Biofilm formation by Listeria monocytogenes on stainless steel surface and biotransfer potential

Directory of Open Access Journals (Sweden)

Maíra Maciel Mattos de Oliveira

2010-03-01

Full Text Available An experimental model was proposed to study biofilm formation by Listeria monocytogenes ATCC 19117 on AISI 304 (#4 stainless steel surface and biotransfer potential during this process. In this model, biofilm formation was conducted on the surface of stainless steel coupons, set on a stainless steel base with 4 divisions, each one supporting 21 coupons. Trypic Soy Broth was used as bacterial growth substrate, with incubation at 37 ºC and stirring of 50 rpm. The number of adhered cells was determined after 3, 48, 96, 144, 192 and 240 hours of biofilm formation and biotransfer potential from 96 hours. Stainless steel coupons were submitted to Scanning Electron Microscopy (SEM after 3, 144 and 240 hours. Based on the number of adhered cells and SEM, it was observed that L. monocytogenes adhered rapidly to the stainless steel surface, with mature biofilm being formed after 240 hours. The biotransfer potential of bacterium to substrate occurred at all the stages analyzed. The rapid capacity of adhesion to surface, combined with biotransfer potential throughout the biofilm formation stages, make L. monocytogenes a potential risk to the food industry. Both the experimental model developed and the methodology used were efficient in the study of biofilm formation by L. monocytogenes on stainless steel surface and biotransfer potential.

Biofilm formation by Listeria monocytogenes on stainless steel surface and biotransfer potential.

Science.gov (United States)

de Oliveira, Maíra Maciel Mattos; Brugnera, Danilo Florisvaldo; Alves, Eduardo; Piccoli, Roberta Hilsdorf

2010-01-01

An experimental model was proposed to study biofilm formation by Listeria monocytogenes ATCC 19117 on AISI 304 (#4) stainless steel surface and biotransfer potential during this process. In this model, biofilm formation was conducted on the surface of stainless steel coupons, set on a stainless steel base with 4 divisions, each one supporting 21 coupons. Trypic Soy Broth was used as bacterial growth substrate, with incubation at 37 °C and stirring of 50 rpm. The number of adhered cells was determined after 3, 48, 96, 144, 192 and 240 hours of biofilm formation and biotransfer potential from 96 hours. Stainless steel coupons were submitted to Scanning Electron Microscopy (SEM) after 3, 144 and 240 hours. Based on the number of adhered cells and SEM, it was observed that L. monocytogenes adhered rapidly to the stainless steel surface, with mature biofilm being formed after 240 hours. The biotransfer potential of bacterium to substrate occurred at all the stages analyzed. The rapid capacity of adhesion to surface, combined with biotransfer potential throughout the biofilm formation stages, make L. monocytogenes a potential risk to the food industry. Both the experimental model developed and the methodology used were efficient in the study of biofilm formation by L. monocytogenes on stainless steel surface and biotransfer potential.

Streaming potential revisited: the influence of convection on the surface conductivity.

Science.gov (United States)

Saini, Rakesh; Garg, Abhinandan; Barz, Dominik P J

2014-09-16

Electrokinetic phenomena play an important role in the electrical characterization of surfaces. In terms of planar or porous substrates, streaming potential and/or streaming current measurements can be used to determine the zeta potential of the substrates in contact with aqueous electrolytes. In this work, we perform electrical impedance spectroscopy measurements to infer the electrical resistance in a microchannel with the same conditions as for a streaming potential experiment. Novel correlations are derived to relate the streaming current and streaming potential to the Reynolds number of the channel flow. Our results not only quantify the influence of surface conductivity, and here especially the contribution of the stagnant layer, but also reveal that channel resistance and therefore zeta potential are influenced by the flow in the case of low ionic strengths. We conclude that convection can have a significant impact on the electrical double layer configuration which is reflected by changes in the surfaces conductivity.

Spatial potential ripples of azimuthal surface modes in topological insulator Bi2Te3 nanowires.

Science.gov (United States)

Muñoz Rojo, Miguel; Zhang, Yingjie; Manzano, Cristina V; Alvaro, Raquel; Gooth, Johannes; Salmeron, Miquel; Martin-Gonzalez, Marisol

2016-01-11

Topological insulators (TI) nanowires (NW) are an emerging class of structures, promising both novel quantum effects and potential applications in low-power electronics, thermoelectrics and spintronics. However, investigating the electronic states of TI NWs is complicated, due to their small lateral size, especially at room temperature. Here, we perform scanning probe based nanoscale imaging to resolve the local surface potential landscapes of Bi2Te3 nanowires (NWs) at 300 K. We found equipotential rings around the NWs perimeter that we attribute to azimuthal 1D modes. Along the NW axis, these modes are altered, forming potential ripples in the local density of states, due to intrinsic disturbances. Potential mapping of electrically biased NWs enabled us to accurately determine their conductivity which was found to increase with the decrease of NW diameter, consistent with surface dominated transport. Our results demonstrate that TI NWs can pave the way to both exotic quantum states and novel electronic devices.

Soil and gas and radon entry potentials for substructure surfaces

International Nuclear Information System (INIS)

Harrison, J.; Sextro, R.G.

1990-01-01

This paper reports on measurement techniques and parameters that describe the potential for areas of a building substructure to have high soil gas and radon entry rates which have been developed. Flows and pressures measured at test holes in substructure surfaces while the substructure was intentionally depressurized were used in a highly simplified electrical circuit to model the substructure/soil network. Data from four New Jersey houses indicate that the soil was a factor of two to six times more resistant to soil gas flow than substructure surfaces, concrete slab floors, including perimeter gaps, cracks, and other penetrations, were approximately five times more resistant to soil gas movement than hollow block walls, and radon entry potentials were highest for slab floors. These indices of entry potential may be useful for characterizing the relative leakiness of below-grade substructure surfaces and for determining the selection and placement of radon control systems

Potential energy surface from spectroscopic data in the photodissociation of polyatomic molecules

International Nuclear Information System (INIS)

Kim, Hwa Joong; Kim, Young Sik

2001-01-01

The time-dependent tracking inversion method is studied to extract the potential energy surface of the electronic excited state in the photodissociation of triatomic molecules. Based on the relay of the regularized inversion procedure and time-dependent wave packet propagation, the algorithm extracts the underlying potential energy surface piece by tracking the time-dependent data, which can be synthesized from Raman excitation profiles. We have demonstrated the algorithm to extract the potential energy surface of electronic excited state for NO 2 molecule where the wave packet split on a saddle-shaped surface. Finally, we describe the merits of the time-dependent tracking inversion method compared with the time-dependent inversion method and discussed several extensions of the algorithm

Associations between motor unit action potential parameters and surface EMG features.

Science.gov (United States)

Del Vecchio, Alessandro; Negro, Francesco; Felici, Francesco; Farina, Dario

2017-10-01

The surface interference EMG signal provides some information on the neural drive to muscles. However, the association between neural drive to muscle and muscle activation has long been debated with controversial indications due to the unavailability of motor unit population data. In this study, we clarify the potential and limitations of interference EMG analysis to infer motor unit recruitment strategies with an experimental investigation of several concurrently active motor units and of the associated features of the surface EMG. For this purpose, we recorded high-density surface EMG signals during linearly increasing force contractions of the tibialis anterior muscle, up to 70% of maximal force. The recruitment threshold (RT), conduction velocity (MUCV), median frequency (MDF MU ), and amplitude (RMS MU ) of action potentials of 587 motor units from 13 individuals were assessed and associated with features of the interference EMG. MUCV was positively associated with RT ( R 2 = 0.64 ± 0.14), whereas MDF MU and RMS MU showed a weaker relation with RT ( R 2 = 0.11 ± 0.11 and 0.39 ± 0.24, respectively). Moreover, the changes in average conduction velocity estimated from the interference EMG predicted well the changes in MUCV ( R 2 = 0.71), with a strong association to ankle dorsiflexion force ( R 2 = 0.81 ± 0.12). Conversely, both the average EMG MDF and RMS were poorly associated with motor unit recruitment. These results clarify the limitations of EMG spectral and amplitude analysis in inferring the neural strategies of muscle control and indicate that, conversely, the average conduction velocity could provide relevant information on these strategies. NEW & NOTEWORTHY The surface EMG provides information on the neural drive to muscles. However, the associations between EMG features and neural drive have been long debated due to unavailability of motor unit population data. Here, by using novel highly accurate decomposition of the EMG, we related motor unit

An adaptive interpolation scheme for molecular potential energy surfaces

Science.gov (United States)

Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

2016-08-01

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.

Surface potentials of (111), (110) and (100) oriented CeO{sub 2−x} thin films

Energy Technology Data Exchange (ETDEWEB)

Wardenga, Hans F.; Klein, Andreas, E-mail: aklein@surface.tu-darmstadt.de

2016-07-30

Highlights: • Fermi level, work function and ionization potential of CeO{sub 2} thin films determined. • The state of the surface is varied by different deposition conditions and post-deposition treatments. • The ionization potential varies more than 2 eV. This is much higher than for other oxide surfaces. • The Fermi level position varies only slightly upon surface oxidation and reduction. • A Ce{sup 3+} concentration of >10% remains on the most strongly oxidized surfaces. - Abstract: Differently oriented CeO{sub 2} thin films were prepared by radio frequency magnetron sputter deposition from a nominally undoped CeO{sub 2} target. (111), (110) and (100) oriented films were achieved by deposition onto Al{sub 2}O{sub 3}(0001)/Pt(111), MgO(110)/Pt(110) and SrTiO{sub 3}:Nb(100) substrates, respectively. Epitaxial growth is verified using X-ray diffraction analysis. The films were analyzed by in situ photoelectron spectroscopy to determine the ionization potential, work function, Fermi level position and Ce{sup 3+} concentration at the surface in dependence of crystal orientation, deposition conditions and post-deposition treatment in reducing and oxidizing atmosphere. We observed a very high variation of the work function and ionization potential of more than 2 eV for all surface orientations, while the Fermi level varies by only 0.3 eV within the energy gap. The work function generally decreases with increasing Ce{sup 3+} surface concentration but comparatively high Ce{sup 3+} concentrations remain even after strongly oxidizing treatments. This is related to the presence of subsurface oxygen vacancies.

Characterization of electrical conductivity of carbon fiber reinforced plastic using surface potential distribution

Science.gov (United States)

Kikunaga, Kazuya; Terasaki, Nao

2018-04-01

A new method of evaluating electrical conductivity in a structural material such as carbon fiber reinforced plastic (CFRP) using surface potential is proposed. After the CFRP was charged by corona discharge, the surface potential distribution was measured by scanning a vibrating linear array sensor along the object surface with a high spatial resolution over a short duration. A correlation between the weave pattern of the CFRP and the surface potential distribution was observed. This result indicates that it is possible to evaluate the electrical conductivity of a material comprising conducting and insulating regions.

Investigation of zones with increased ground surface gamma radiation

International Nuclear Information System (INIS)

Butkus, D.V.; Morkunas, G.S.; Styro, B.I.

1989-01-01

Measurements of the increased gamma radiation zones of soils were conducted in the South-Western part of the Litvinian. The shores of lakes in the north-eastern part of the Suduva high land were investigated. the maximum values of the gamma radiation dose rates were distributed along the lake shores at a distance of 1 m from the water surface, while farther than 1.5 m from it the dose rate was close to the natural value. The increased gamma radiation intensity zones on the ground surface were found only at the northern (Lake Reketija) or the western shore (other lakes under investigation). The highest values of the gamma radiation dose 200-600 μR/h (0.5-1.5 nGy/s) were observed in the comparatively small areas (up to several square metres). The gamma radiation intensity of soil surface increased strongly moving towards the point where the maximum intensity was obsered. 10 figs

Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

DEFF Research Database (Denmark)

Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

2009-01-01

We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

Effect of increased surface hydrophobicity via drug conjugation on the clearance of inhaled PEGylated polylysine dendrimers.

Science.gov (United States)

Haque, Shadabul; McLeod, Victoria M; Jones, Seth; Fung, Sandy; Whittaker, Michael; McIntosh, Michelle; Pouton, Colin; Owen, David J; Porter, Christopher J H; Kaminskas, Lisa M

2017-10-01

PEGylated polylysine dendrimers are attractive and well tolerated inhalable drug delivery platforms that have the potential to control the release, absorption kinetics and lung retention time of conjugated drugs. The clinical application of these systems though, would likely require partial substitution of surface PEG groups with drug molecules that are anticipated to alter their lung clearance kinetics and clearance pathways. In the current study, we therefore evaluated the impact of increased surface hydrophobicity via substitution of 50% surface PEG groups with a model hydrophobic drug (α-carboxyl OtButylated methotrexate) on the lung clearance of a Generation 5 PEGylated polylysine dendrimer in rats. PEG substitution with OtBu-methotrexate accelerated lung clearance of the dendrimer by increasing polylysine scaffold catabolism, improving systemic absorption of the intact dendrimer and low molecular weight products of scaffold catabolism, and enhancing mucociliary clearance. These results suggest that the conjugation of hydrophobic drug on the surface of a PEGylated dendrimer is likely to accelerate lung clearance when compared to a fully PEGylated dendrimer. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

The Contribution of Surface Potential to Diverse Problems in Electrostatics

International Nuclear Information System (INIS)

Horenstein, M

2015-01-01

Electrostatics spans many different subject areas. Some comprise “good electrostatics,” where charge is used for desirable purposes. Such areas include industrial manufacturing, electrophotography, surface modification, precipitators, aerosol control, and MEMS. Other areas comprise “bad electrostatics,” where charge is undesirable. Such areas include hazardous discharges, ESD, health effects, nuisance triboelectrification, particle contamination, and lightning. Conference proceedings such as this one inevitably include papers grouped around these topics. One common thread throughout is the surface potential developed when charge resides on an insulator surface. Often, the charged insulator will be in intimate contact with a ground plane. At other times, the charged insulator will be isolated. In either case, the resulting surface potential is important to such processes as propagating brush discharges, charge along a moving web, electrostatic biasing effects in MEMS, non-contacting voltmeters, field-effect transistor sensors, and the maximum possible charge on a woven fabric. (paper)

Nanoscale surface potential imaging of the photocatalytic TiO2 films on aluminum

DEFF Research Database (Denmark)

Daviðsdóttir, Svava; Dirscherl, Kai; Canulescu, Stela

2013-01-01

in the surface potential of TiO2 coatings upon UV-illumination are closely correlated to the band gap and thickness of the coatings. The inhomogeneity surface potential distribution of a 100 nm TiO2 film indicates a heterogeneous coating. Transition to a homogeneous surface potential distribution was observed...

Surface deformation during an action potential in pearled cells

Science.gov (United States)

Mussel, Matan; Fillafer, Christian; Ben-Porath, Gal; Schneider, Matthias F.

2017-11-01

Electric pulses in biological cells (action potentials) have been reported to be accompanied by a propagating cell-surface deformation with a nanoscale amplitude. Typically, this cell surface is covered by external layers of polymer material (extracellular matrix, cell wall material, etc.). It was recently demonstrated in excitable plant cells (Chara braunii) that the rigid external layer (cell wall) hinders the underlying deformation. When the cell membrane was separated from the cell wall by osmosis, a mechanical deformation, in the micrometer range, was observed upon excitation of the cell. The underlying mechanism of this mechanical pulse has, to date, remained elusive. Herein we report that Chara cells can undergo a pearling instability, and when the pearled fragments were excited even larger and more regular cell shape changes were observed (˜10 -100 μ m in amplitude). These transient cellular deformations were captured by a curvature model that is based on three parameters: surface tension, bending rigidity, and pressure difference across the surface. In this paper these parameters are extracted by curve-fitting to the experimental cellular shapes at rest and during excitation. This is a necessary step to identify the mechanical parameters that change during an action potential.

Soybean extracts increase cell surface ZIP4 abundance and cellular zinc levels: a potential novel strategy to enhance zinc absorption by ZIP4 targeting.

Science.gov (United States)

Hashimoto, Ayako; Ohkura, Katsuma; Takahashi, Masakazu; Kizu, Kumiko; Narita, Hiroshi; Enomoto, Shuichi; Miyamae, Yusaku; Masuda, Seiji; Nagao, Masaya; Irie, Kazuhiro; Ohigashi, Hajime; Andrews, Glen K; Kambe, Taiho

2015-12-01

Dietary zinc deficiency puts human health at risk, so we explored strategies for enhancing zinc absorption. In the small intestine, the zinc transporter ZIP4 functions as an essential component of zinc absorption. Overexpression of ZIP4 protein increases zinc uptake and thereby cellular zinc levels, suggesting that food components with the ability to increase ZIP4 could potentially enhance zinc absorption via the intestine. In the present study, we used mouse Hepa cells, which regulate mouse Zip4 (mZip4) in a manner indistinguishable from that in intestinal enterocytes, to screen for suitable food components that can increase the abundance of ZIP4. Using this ZIP4-targeting strategy, two such soybean extracts were identified that were specifically able to decrease mZip4 endocytosis in response to zinc. These soybean extracts also effectively increased the abundance of apically localized mZip4 in transfected polarized Caco2 and Madin-Darby canine kidney cells and, moreover, two apically localized mZip4 acrodermatitis enteropathica mutants. Soybean components were purified from one extract and soyasaponin Bb was identified as an active component that increased both mZip4 protein abundance and zinc levels in Hepa cells. Finally, we confirmed that soyasaponin Bb is capable of enhancing cell surface endogenous human ZIP4 in human cells. Our results suggest that ZIP4 targeting may represent a new strategy to improve zinc absorption in humans. © 2015 Authors; published by Portland Press Limited.

Characterization of the thrombogenic potential of surface oxides on stainless steel for implant purposes

International Nuclear Information System (INIS)

Shih, C.-C.; Shih, C.-M.; Su, Y.-Y.; Chang, M.-S.; Lin, S.-J.

2003-01-01

Marketed stents are manufactured from various metals and passivated with different degrees of surface oxidation. The functional surface oxides on the degree of antithrombotic potential were explored through a canine femoral extracorporeal circuit model. Related properties of these oxide films were studied by open-circuit potential, current density detected at open-circuit potential, the electrochemical impedance spectroscopy, transmission electron microscopy, Auger spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy. Experimental evidences showed that blood clot weight after a 30-min follow-up was significantly lower for the stainless steel wire passivated with amorphous oxide (AO) compared to the wire passivated with polycrystalline oxide (PO) or commercial as-received wire coils (AS). Surface characterizations showed that a stable negative current density at open-circuit potential and a significant lower potential were found for the wire surface passivated with AO than for the surface passivated with PO. Time constant of AO is about 25 times larger than that of polycrystalline oxide. Significant difference in oxide grain sizes was found between PO and AO. Surface chemistries revealed by the AES and XPS spectra indicated the presence of a Cr- and oxygen-rich surface oxide for AO, and a Fe-rich and oxygen-lean surface oxide for PO. These remarkable characteristics of AO surface film might have a potential to provide for excellent antithrombotic characteristics for the 316L stainless steel stents

Modeling Solar-Wind Heavy-Ions' Potential Sputtering of Lunar KREEP Surface

Science.gov (United States)

Barghouty, A. F.; Meyer, F. W.; Harris, R. P.; Adams, J. H., Jr.

2012-01-01

Recent laboratory data suggest that potential sputtering may be an important weathering mechanism that can affect the composition of both the lunar surface and its tenuous exosphere; its role and implications, however, remain unclear. Using a relatively simple kinetic model, we will demonstrate that solar-wind heavy ions induced sputtering of KREEP surfaces is critical in establishing the timescale of the overall solar-wind sputtering process of the lunar surface. We will also also show that potential sputtering leads to a more pronounced and significant differentiation between depleted and enriched surface elements. We briefly discuss the impacts of enhanced sputtering on the composition of the regolith and the exosphere, as well as of solar-wind sputtering as a source of hydrogen and water on the moon.

Increasing potential of biomass burning over Sumatra, Indonesia induced by anthropogenic tropical warming

International Nuclear Information System (INIS)

Lestari, R Kartika; Watanabe, Masahiro; Kimoto, Masahide; Imada, Yukiko; Shiogama, Hideo; Field, Robert D; Takemura, Toshihiko

2014-01-01

Uncontrolled biomass burning in Indonesia during drought periods damages the landscape, degrades regional air quality, and acts as a disproportionately large source of greenhouse gas emissions. The expansion of forest fires is mostly observed in October in Sumatra favored by persistent droughts during the dry season from June to November. The contribution of anthropogenic warming to the probability of severe droughts is not yet clear. Here, we show evidence that past events in Sumatra were exacerbated by anthropogenic warming and that they will become more frequent under a future emissions scenario. By conducting two sets of atmospheric general circulation model ensemble experiments driven by observed sea surface temperature for 1960–2011, one with and one without an anthropogenic warming component, we found that a recent weakening of the Walker circulation associated with tropical ocean warming increased the probability of severe droughts in Sumatra, despite increasing tropical-mean precipitation. A future increase in the frequency of droughts is then suggested from our analyses of the Coupled Model Intercomparison Project Phase 5 model ensembles. Increasing precipitation to the north of the equator accompanies drier conditions over Indonesia, amplified by enhanced ocean surface warming in the central equatorial Pacific. The resultant precipitation decrease leads to a ∼25% increase in severe drought events from 1951–2000 to 2001–2050. Our results therefore indicate the global warming impact to a potential of wide-spreading forest fires over Indonesia, which requires mitigation policy for disaster prevention. (letter)

A theoretical study on the effect of piezoelectric charges on the surface potential and surface depletion region of ZnO nanowires

International Nuclear Information System (INIS)

Purahmad, Mohsen; Stroscio, Michael A; Dutta, Mitra

2013-01-01

The electrostatic potential and depletion width in piezoelectric semiconductor nanowires are derived by considering a non-depleted region and a surface depleted region and solving the Poisson equation. By determining the piezoelectric-induced charge density, in terms of equivalent density of charges, the effect of piezoelectric charges on the surface depletion region and the distributed electric potential in nanowire have been investigated. The numerical results demonstrate that the ZnO NWs with a smaller radius have a larger surface depletion region which results in a stronger surface potential and depletion region perturbation by induced piezoelectric charges. (paper)

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

International Nuclear Information System (INIS)

Kolb, Brian; Zhao, Bin; Guo, Hua; Li, Jun; Jiang, Bin

2016-01-01

The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H 2 → H 2 + H, H + H 2 O → H 2 + OH, and H + CH 4 → H 2 + CH 3 . A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

Antarctic Ice Shelf Potentially Stabilized by Export of Meltwater in Surface River

Science.gov (United States)

Bell, Robin E.; Chu, Winnie; Kingslake, Jonathan; Das, Indrani; Tedesco, Marco; Tinto, Kirsty J.; Zappa, Christopher J.; Frezzotti, Massimo; Boghosian, Alexandra; Lee, Won Sang

2017-01-01

Meltwater stored in ponds and crevasses can weaken and fracture ice shelves, triggering their rapid disintegration. This ice-shelf collapse results in an increased flux of ice from adjacent glaciers and ice streams, thereby raising sea level globally. However, surface rivers forming on ice shelves could potentially export stored meltwater and prevent its destructive effects. Here we present evidence for persistent active drainage networks-interconnected streams, ponds and rivers-on the Nansen Ice Shelf in Antarctica that export a large fraction of the ice shelf's meltwater into the ocean. We find that active drainage has exported water off the ice surface through waterfalls and dolines for more than a century. The surface river terminates in a 130-metre-wide waterfall that can export the entire annual surface melt over the course of seven days. During warmer melt seasons, these drainage networks adapt to changing environmental conditions by remaining active for longer and exporting more water. Similar networks are present on the ice shelf in front of Petermann Glacier, Greenland, but other systems, such as on the Larsen C and Amery Ice Shelves, retain surface water at present. The underlying reasons for export versus retention remain unclear. Nonetheless our results suggest that, in a future warming climate, surface rivers could export melt off the large ice shelves surrounding Antarctica-contrary to present Antarctic ice-sheet models, which assume that meltwater is stored on the ice surface where it triggers ice-shelf disintegration.

Communication: Fitting potential energy surfaces with fundamental invariant neural network

Energy Technology Data Exchange (ETDEWEB)

Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People’s Republic of China and University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China. (China)

2016-08-21

A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH{sub 3} and CH{sub 4} were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.

Skin denervation does not alter cortical potentials to surface concentric electrode stimulation: A comparison with laser evoked potentials and contact heat evoked potentials.

Science.gov (United States)

La Cesa, S; Di Stefano, G; Leone, C; Pepe, A; Galosi, E; Alu, F; Fasolino, A; Cruccu, G; Valeriani, M; Truini, A

2018-01-01

In the neurophysiological assessment of patients with neuropathic pain, laser evoked potentials (LEPs), contact heat evoked potentials (CHEPs) and the evoked potentials by the intraepidermal electrical stimulation via concentric needle electrode are widely agreed as nociceptive specific responses; conversely, the nociceptive specificity of evoked potentials by surface concentric electrode (SE-PREPs) is still debated. In this neurophysiological study we aimed at verifying the nociceptive specificity of SE-PREPs. We recorded LEPs, CHEPs and SE-PREPs in eleven healthy participants, before and after epidermal denervation produced by prolonged capsaicin application. We also used skin biopsy to verify the capsaicin-induced nociceptive nerve fibre loss in the epidermis. We found that whereas LEPs and CHEPs were suppressed after capsaicin-induced epidermal denervation, the surface concentric electrode stimulation of the same denervated skin area yielded unchanged SE-PREPs. The suppression of LEPs and CHEPs after nociceptive nerve fibre loss in the epidermis indicates that these techniques are selectively mediated by nociceptive system. Conversely, the lack of SE-PREP changes suggests that SE-PREPs do not provide selective information on nociceptive system function. Capsaicin-induced epidermal denervation abolishes laser evoked potentials (LEPs) and contact heat evoked potentials (CHEPs), but leaves unaffected pain-related evoked potentials by surface concentric electrode (SE-PREPs). These findings suggest that unlike LEPs and CHEPs, SE-PREPs are not selectively mediated by nociceptive system. © 2017 European Pain Federation - EFIC®.

Two-dimensional potential and charge distributions of positive surface streamer

International Nuclear Information System (INIS)

Tanaka, Daiki; Matsuoka, Shigeyasu; Kumada, Akiko; Hidaka, Kunihiko

2009-01-01

Information on the potential and the field profile along a surface discharge is required for quantitatively discussing and clarifying the propagation mechanism. The sensing technique with a Pockels crystal has been developed for directly measuring the potential and electric field distribution on a dielectric material. In this paper, the Pockels sensing system consists of a pulse laser and a CCD camera for measuring the instantaneous two-dimensional potential distribution on a 25.4 mm square area with a 50 μm sampling pitch. The temporal resolution is 3.2 ns which is determined by the pulse width of the laser emission. The transient change in the potential distribution of a positive surface streamer propagating in atmospheric air is measured with this system. The electric field and the charge distributions are also calculated from the measured potential profile. The propagating direction component of the electric field near the tip of the propagating streamer reaches 3 kV mm -1 . When the streamer stops, the potential distribution along a streamer forms an almost linear profile with the distance from the electrode, and its gradient is about 0.5 kV mm -1 .

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

Science.gov (United States)

Ge, Zhenpeng; Wang, Yi

2017-04-20

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

InSAR detects increase in surface subsidence caused by an Arctic tundra fire

Science.gov (United States)

Liu, Lin; Jafarov, Elchin E.; Schaefer, Kevin M.; Jones, Benjamin M.; Zebker, Howard A.; Williams, Christopher A.; Rogan, John; Zhang, Tingjun

2014-01-01

Wildfire is a major disturbance in the Arctic tundra and boreal forests, having a significant impact on soil hydrology, carbon cycling, and permafrost dynamics. This study explores the use of the microwave Interferometric Synthetic Aperture Radar (InSAR) technique to map and quantify ground surface subsidence caused by the Anaktuvuk River fire on the North Slope of Alaska. We detected an increase of up to 8 cm of thaw-season ground subsidence after the fire, which is due to a combination of thickened active layer and permafrost thaw subsidence. Our results illustrate the effectiveness and potential of using InSAR to quantify fire impacts on the Arctic tundra, especially in regions underlain by ice-rich permafrost. Our study also suggests that surface subsidence is a more comprehensive indicator of fire impacts on ice-rich permafrost terrain than changes in active layer thickness alone.

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

Energy Technology Data Exchange (ETDEWEB)

Kolb, Brian [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Zhao, Bin; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Li, Jun [School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331 (China); Jiang, Bin [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

2016-06-14

The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H{sub 2} → H{sub 2} + H, H + H{sub 2}O → H{sub 2} + OH, and H + CH{sub 4} → H{sub 2} + CH{sub 3}. A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

Phase contribution of image potential on empty quantum well States in pb islands on the cu(111) surface.

Science.gov (United States)

Yang, M C; Lin, C L; Su, W B; Lin, S P; Lu, S M; Lin, H Y; Chang, C S; Hsu, W K; Tsong, Tien T

2009-05-15

We use scanning tunneling spectroscopy to explore the quantum well states in the Pb islands grown on a Cu(111) surface. Our observation demonstrates that the empty quantum well states, whose energy levels lie beyond 1.2 eV above the Fermi level, are significantly affected by the image potential. As the quantum number increases, the energy separation between adjacent states is shrinking rather than widening, contrary to the prediction for a square potential well. By simply introducing a phase factor to reckon the effect of the image potential, the shrinking behavior of the energy separation can be reasonably explained with the phase accumulation model. The model also reveals that there exists a quantum regime above the Pb surface in which the image potential is vanished. Moreover, the quasi-image-potential state in the tunneling gap is quenched because of the existence of the quantum well states.

Dependence of leaf surface potential response of a plant (Ficus Elastica) to light irradiation on room temperature; Shokubutsu (gomunoki) hamen den`i no hikari shosha oto no shitsuon izonsei

Energy Technology Data Exchange (ETDEWEB)

Ishii, H; Kenmoku, Y; Sakakibara, T [Toyohashi University of Technology, Aichi (Japan); Nakagawa, S [Maizuru National College of Technology, Kyoto (Japan); Kawamoto, T [Shizuoka University, Shizuoka (Japan)

1997-11-25

In order to clarify plant body potential information, study was made on a leaf surface potential response to light irradiation. The leaf surface potential change, total transpiration and transpiration rate of Ficus Elastica were measured using light irradiation period and room temperature as parameters. The leaf surface potential change shows a positive peak after the start of light irradiation, while a negative peak after its end. Arrival time to both peaks is constant regardless of the light irradiation period, while decrease with an increase in room temperature. Although the total transpiration increases with room temperature, this tendency disappears with an increase in light irradiation period. The transpiration rate shows its peak after the start of light irradiation. Arrival time to the peak is saturated with the light irradiation period of 60min, while decreases with an increase in room temperature. These results suggest that opening of stomata becomes active with an increase in room temperature, and the peak of the leaf surface potential after the start of light irradiation relates to the opening. 3 refs., 11 figs.

Quantifying the potential for reservoirs to secure future surface water yields in the world’s largest river basins

Science.gov (United States)

Liu, Lu; Parkinson, Simon; Gidden, Matthew; Byers, Edward; Satoh, Yusuke; Riahi, Keywan; Forman, Barton

2018-04-01

Surface water reservoirs provide us with reliable water supply, hydropower generation, flood control and recreation services. Yet reservoirs also cause flow fragmentation in rivers and lead to flooding of upstream areas, thereby displacing existing land-use activities and ecosystems. Anticipated population growth and development coupled with climate change in many regions of the globe suggests a critical need to assess the potential for future reservoir capacity to help balance rising water demands with long-term water availability. Here, we assess the potential of large-scale reservoirs to provide reliable surface water yields while also considering environmental flows within 235 of the world’s largest river basins. Maps of existing cropland and habitat conservation zones are integrated with spatially-explicit population and urbanization projections from the Shared Socioeconomic Pathways to identify regions unsuitable for increasing water supply by exploiting new reservoir storage. Results show that even when maximizing the global reservoir storage to its potential limit (∼4.3–4.8 times the current capacity), firm yields would only increase by about 50% over current levels. However, there exist large disparities across different basins. The majority of river basins in North America are found to gain relatively little firm yield by increasing storage capacity, whereas basins in Southeast Asia display greater potential for expansion as well as proportional gains in firm yield under multiple uncertainties. Parts of Europe, the United States and South America show relatively low reliability of maintaining current firm yields under future climate change, whereas most of Asia and higher latitude regions display comparatively high reliability. Findings from this study highlight the importance of incorporating different factors, including human development, land-use activities, and climate change, over a time span of multiple decades and across a range of different

[Age-related characteristics of the surface bioelectrical potential of human, canine and rat teeth and features of its distribution over the surface of the crown].

Science.gov (United States)

Donskiĭ, G I; Pavliuchenko, O N; Palamarchuk, Iu N; Makarova, N Ia

1989-01-01

Using a digital electron voltmeter, bioelectrical potentials (BEPs) of dental crowns have been recorded in 180 patients, 36 dogs, and 93 white non-inbred rats. It has been established that the surface BEP is a marker of dental enamel maturation and does not depend on the species of mammals. On the other hand maturation processes differ in their rate on the cutting edge, equator, and neck: with advancing age algebraic difference between the magnitudes of surface BEPs decreases in humans and increases in dogs and rats.

Theoretical studies of potential energy surfaces

Energy Technology Data Exchange (ETDEWEB)

Harding, L.B. [Argonne National Laboratory, IL (United States)

1993-12-01

The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

Science.gov (United States)

Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

2018-04-01

Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

Fractal analysis as a potential tool for surface morphology of thin films

Science.gov (United States)

Soumya, S.; Swapna, M. S.; Raj, Vimal; Mahadevan Pillai, V. P.; Sankararaman, S.

2017-12-01

Fractal geometry developed by Mandelbrot has emerged as a potential tool for analyzing complex systems in the diversified fields of science, social science, and technology. Self-similar objects having the same details in different scales are referred to as fractals and are analyzed using the mathematics of non-Euclidean geometry. The present work is an attempt to correlate fractal dimension for surface characterization by Atomic Force Microscopy (AFM). Taking the AFM images of zinc sulphide (ZnS) thin films prepared by pulsed laser deposition (PLD) technique, under different annealing temperatures, the effect of annealing temperature and surface roughness on fractal dimension is studied. The annealing temperature and surface roughness show a strong correlation with fractal dimension. From the regression equation set, the surface roughness at a given annealing temperature can be calculated from the fractal dimension. The AFM images are processed using Photoshop and fractal dimension is calculated by box-counting method. The fractal dimension decreases from 1.986 to 1.633 while the surface roughness increases from 1.110 to 3.427, for a change of annealing temperature 30 ° C to 600 ° C. The images are also analyzed by power spectrum method to find the fractal dimension. The study reveals that the box-counting method gives better results compared to the power spectrum method.

Theoretical studies of potential energy surfaces and computational methods

Energy Technology Data Exchange (ETDEWEB)

Shepard, R. [Argonne National Laboratory, IL (United States)

1993-12-01

This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

Global potential energy surface of ground state singlet spin O4

Science.gov (United States)

Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.

2018-02-01

A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.

On the influence of the intermolecular potential on the wetting properties of water on silica surfaces

Science.gov (United States)

Pafong, E.; Geske, J.; Drossel, B.

2016-09-01

We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the standard BródkA and Zerda (BZ) model and the Gulmen and Thompson (GT) model. We perform an in-depth analysis of the influence of the choice of the potential on the arrangement of the water molecules in partially filled pores and on top of silica slabs. We find that at moderate pore filling ratios, the GT silica surface is completely wetted by water molecules, which agrees well with experimental findings, while the commonly used BZ surface is less hydrophilic and is only partially wetted. We interpret our simulation results using an analytical calculation of the phase diagram of water in partially filled pores. Moreover, an evaluation of the contact angle of the water droplet on top of the silica slab reveals that the interaction becomes more hydrophilic with increasing slab thickness and saturates around 2.5-3 nm, in agreement with the experimentally found value. Our analysis also shows that the hydroaffinity of the surface is mainly determined by the electrostatic interaction, but the van der Waals interaction nevertheless is strong enough that it can turn a hydrophobic surface into a hydrophilic surface.

A statistical nanomechanism of biomolecular patterning actuated by surface potential

Science.gov (United States)

Lin, Chih-Ting; Lin, Chih-Hao

2011-02-01

Biomolecular patterning on a nanoscale/microscale on chip surfaces is one of the most important techniques used in vitro biochip technologies. Here, we report upon a stochastic mechanics model we have developed for biomolecular patterning controlled by surface potential. The probabilistic biomolecular surface adsorption behavior can be modeled by considering the potential difference between the binding and nonbinding states. To verify our model, we experimentally implemented a method of electroactivated biomolecular patterning technology and the resulting fluorescence intensity matched the prediction of the developed model quite well. Based on this result, we also experimentally demonstrated the creation of a bovine serum albumin pattern with a width of 200 nm in 5 min operations. This submicron noncovalent-binding biomolecular pattern can be maintained for hours after removing the applied electrical voltage. These stochastic understandings and experimental results not only prove the feasibility of submicron biomolecular patterns on chips but also pave the way for nanoscale interfacial-bioelectrical engineering.

Characterizing the surface charge of synthetic nanomembranes by the streaming potential method

OpenAIRE

Datta, Subhra; Conlisk, A. T.; Kanani, Dharmesh M.; Zydney, Andrew L.; Fissell, William H.; Roy, Shuvo

2010-01-01

The inference of the surface charge of polyethylene glycol (PEG)-coated and uncoated silicon membranes with nanoscale pore sizes from streaming potential measurements in the presence of finite electric double layer (EDL) effects is studied theoretically and experimentally. The developed theoretical model for inferring the pore wall surface charge density from streaming potential measurements is applicable to arbitrary pore cross-sectional shapes and accounts for the effect of finite salt conc...

Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region

International Nuclear Information System (INIS)

Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira

2004-01-01

We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear

Image-potential states on the metallic (111) surface of bismuth

International Nuclear Information System (INIS)

Muntwiler, Matthias; Zhu, X-Y

2008-01-01

An extended series (up to n=6, in quantum beats) of image-potential states (IPS) is observed in time-resolved two-photon photoelectron (TR-2PPE) spectroscopy of the Bi(111) surface. Although mainly located in the vacuum, these states probe various properties of the electronic structure of the surface as reflected in their energetics and dynamics. Based on the observation of IPS a projected gap in the surface normal direction is inferred in the region from 3.57 to 4.27 eV above the Fermi level. Despite this band gap, the lifetimes of the IPS are shorter than on comparable metals, which is an indication of the metallic character of the Bi(111) surface.

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

Science.gov (United States)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Potential Energy Surface of NO on Pt(997: Adsorbed States and Surface Diffusion

Directory of Open Access Journals (Sweden)

N. Tsukahara

2012-01-01

Full Text Available The potential energy surface (PES of NO on Pt(997 has been elucidated: the adsorption states and diffusion processes of NO on Pt(997 at low coverage were investigated by using infrared reflection absorption spectroscopy (IRAS and scanning tunneling microscopy (STM. When NO molecules adsorb on a surface at a low temperature (11 K, each molecule transiently migrates on the surface from the first impact point to a possible adsorption site. We found that there are four stable adsorption sites for NO on Pt(997: a bridge site of the upper step, an fcc- (or hcp- hollow site of the terrace, an on-top site of the terrace, and an fcc-hollow site of the lower step. At higher temperatures above 45 K, NO molecules start to migrate thermally to more stable adsorption sites on a terrace, and they are finally trapped at the bridge sites of the step, which are the most stable among the four sites.

Potential-induced structural transitions of DL-homocysteine monolayers on Au(111) electrode surfaces

International Nuclear Information System (INIS)

Zhang Jingdong; Demetriou, Anna; Welinder, Anne Christina; Albrecht, Tim; Nichols, Richard J.; Ulstrup, Jens

2005-01-01

Monolayers of homocysteine on Au(111)-surfaces have been investigated by voltammetry, in situ scanning tunnelling microscopy (STM) and subtractively normalised interfacial Fourier transform spectroscopy (SNIFTIRS). A pair of sharp voltammetric peaks build up in the potential range 0 to -0.1V (vs. SCE) in phosphate buffer pH 7.7. The peak half-widths are about 25mV at a scan rate of 10mVs -1 . This is much smaller than for a one-electron Faradaic process (90.6mV) under similar conditions. The coverage of homocysteine is 6.1 (+/-0.2)x10 -10 molcm -2 , or 5.9x10 -5 Ccm -2 , from Au-S reductive desorption at -0.8V (SCE) in 0.1M NaOH, while the charge is only about 8x10 -6 Ccm -2 (pH 7.7) for the 0 to -0.1V peak. This suggests a capacitive origin. The peak potential and shape depend on pH. At pH 7.7 both cathodic and anodic peak currents reach a maximum, but drop at both higher and lower pH. The midpoint potential shows biphasic behaviour, decreasing linearly with increasing pH until pH 10.4 towards a constant value at higher pH. The cathodic and anodic peak charges decay at pH both higher and lower than 7.7. The homocysteine monolayer was investigated by in situ STM at different potentials at pH 7.7. The molecules pack into highly ordered domains around the peak potential. High-resolution in situ STM reveals a (√3x5) R30 deg. lattice with three homocysteine molecules in each unit cell. The adlayer changes into disordered structures on either side of the peak potential. This process is reversible. We propose that the voltammetric peaks are capacitive. The ordered domains are formed only around the potential of zero charge (pzc) and dissipate at potentials on either side of the peak, inducing mirror charge flow in the metallic electrode as the charged -COO - and -NH 3 + groups approach the surface. No bands for carboxylate coordinated to the surface were observed in SNIFTIRS implying more subtle orientation changes of the charged groups on transcending the voltammetric

Valence bond model potential energy surface for H4

International Nuclear Information System (INIS)

Silver, D.M.; Brown, N.J.

1980-01-01

Potential energy surfaces for the H 4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H 4 energies. Characteristics of these four H 4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei

Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

Science.gov (United States)

Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

2018-01-01

Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

Exploring Reaction Mechanism on Generalized Force Modified Potential Energy Surfaces (G-FMPES) for Diels-Alder Reaction

Science.gov (United States)

Jha, Sanjiv; Brown, Katie; Subramanian, Gopinath

We apply a recent formulation for searching minimum energy reaction path (MERP) and saddle point to atomic systems subjected to an external force. We demonstrate the effect of a loading modality resembling hydrostatic pressure on the trans to cis conformational change of 1,3-butadiene, and the simplest Diels-Alder reaction between ethylene and 1,3-butadiene. The calculated MERP and saddle points on the generalized force modified potential energy surface (G-FMPES) are compared with the corresponding quantities on an unmodified potential energy surface. Our study is performed using electronic structure calculations at the HF/6-31G** level as implemented in the AIMS-MOLPRO code. Our calculations suggest that the added compressive pressure lowers the energy of cis butadiene. The activation energy barrier for the concerted Diels-Alder reaction is found to decrease progressively with increasing compressive pressure.

Guided selective deposition of nanoparticles by tuning of the surface potential

Science.gov (United States)

Eklöf, J.; Stolaś, A.; Herzberg, M.; Pekkari, A.; Tebikachew, B.; Gschneidtner, T.; Lara-Avila, S.; Hassenkam, T.; Moth-Poulsen, K.

2017-07-01

Guided deposition of nanoparticles onto different substrates is of great importance for a variety of applications such as biosensing, targeted cancer therapy, anti-bacterial coatings and single molecular electronics. It is therefore important to gain an understanding of what parameters are involved in the deposition of nanoparticles. In this work we have deposited 60 nm, negatively charged, citrate stabilized gold nanoparticles onto microstructures consisting of six different materials, (vanadium (V), silicon dioxide (SiO2), gold (Au), aluminum (Al), copper (Cu) and nickel (Ni)). The samples have then been investigated by scanning electron microscopy to extract the particle density. The surface potential was calculated from the measured surface charge density maps measured by atomic force microscopy while the samples were submerged in a KCl water solution. These values were compared with literature values of the isoelectric points (IEP) of different oxides formed on the metals in an ambient environment. According to measurements, Al had the highest surface potential followed by Ni and Cu. The same trend was observed for the nanoparticle densities. No particles were found on V, SiO2 and Au. The literature values of the IEP showed a different trend compared to the surface potential measurements concluding that IEP is not a reliable parameter for the prediction of NP deposition. Contribution to the Focus Issue Self-assemblies of Inorganic and Organic Nanomaterials edited by Marie-Paule Pileni.

The potentially neglected culprit of DC surface flashover: electron migration under temperature gradients.

Science.gov (United States)

Li, Chuanyang; Hu, Jun; Lin, Chuanjie; He, Jinliang

2017-06-12

This report intends to reveal the role of electron migration and its effects in triggering direct current (DC) surface flashover under temperature gradient conditions when using epoxy-based insulating composites. The surface potential and the surface flashover voltage are both measured using insulators that are bridged between two thermo-regulated electrodes. The space charge injection and migration properties under different temperature are detected. The results show that the surface potential rises significantly because of electron migration near the high voltage (HV) electrode under high temperature conditions, thus creating an "analogous ineffective region". The expansion of this "analogous ineffective region" results in most of the voltage drop occurring near the ground electrode, which serves as an important factor triggering positive streamers across the insulation surface. This work is helpful in understanding of DC surface flashover mechanism from a new perspective and also has important significance in design of a suitable DC insulator to avoid surface flashover problem.

Detection of a strongly negative surface potential at Saturn's moon Hyperion.

Science.gov (United States)

Nordheim, T A; Jones, G H; Roussos, E; Leisner, J S; Coates, A J; Kurth, W S; Khurana, K K; Krupp, N; Dougherty, M K; Waite, J H

2014-10-28

On 26 September 2005, Cassini conducted its only close targeted flyby of Saturn's small, irregularly shaped moon Hyperion. Approximately 6 min before the closest approach, the electron spectrometer (ELS), part of the Cassini Plasma Spectrometer (CAPS) detected a field-aligned electron population originating from the direction of the moon's surface. Plasma wave activity detected by the Radio and Plasma Wave instrument suggests electron beam activity. A dropout in energetic electrons was observed by both CAPS-ELS and the Magnetospheric Imaging Instrument Low-Energy Magnetospheric Measurement System, indicating that the moon and the spacecraft were magnetically connected when the field-aligned electron population was observed. We show that this constitutes a remote detection of a strongly negative (∼ -200 V) surface potential on Hyperion, consistent with the predicted surface potential in regions near the solar terminator.

Surface potential measurement of negative-ion-implanted insulators by analysing secondary electron energy distribution

International Nuclear Information System (INIS)

Toyota, Yoshitaka; Tsuji, Hiroshi; Nagumo, Syoji; Gotoh, Yasuhito; Ishikawa, Junzo; Sakai, Shigeki.

1994-01-01

The negative ion implantation method we have proposed is a noble technique which can reduce surface charging of isolated electrodes by a large margin. In this paper, the way to specify the surface potential of negative-ion-implanted insulators by the secondary electron energy analysis is described. The secondary electron energy distribution is obtained by a retarding field type energy analyzer. The result shows that the surface potential of fused quartz by negative-ion implantation (C - with the energy of 10 keV to 40 keV) is negatively charged by only several volts. This surface potential is extremely low compared with that by positive-ion implantation. Therefore, the negative-ion implantation is a very effective method for charge-up free implantation without charge compensation. (author)

Compositional changes in swine manure fibers treated with aqueous ammonia soaking (AAS) resulting in increased methane potential

OpenAIRE

Jurado, Esperanza; Hansen, Mads A.T.; Gavala, Hariklia N.; Skiadas, Ioannis

2013-01-01

AAS treatment is a very efficient method to increase the methane potential of manure fibers. The chemical composition and supramolecular structures of swine manure fibers before and after AAS treatment was investigated in this study. Composition analyses, atomic force microscopy (AFM), scanning electron microscopy (SEM), and chemical surface composition by Attenuated Total Reflectance–Fourier Transform Infrared (ATR–FTIR) showed that no delignification of the lignocellulose took place during ...

Potentiating the antibacterial effect of silver nanospheres by surface-capping with chlorhexidine gluconate

Energy Technology Data Exchange (ETDEWEB)

Priyadarshini, Balasankar Meera; Fawzy, Amr S., E-mail: denasfmf@nus.edu.sg [National University of Singapore, Discipline of Oral Sciences, Faculty of Dentistry (Singapore)

2017-04-15

In this work, the commercial polyvinylpyrrolidone (PVP)-capped silver nanospheres (Ag-NSP) were surface decorated with chlorhexidine gluconate (CHXg) for potentiating the antibacterial properties of Ag-NSP. Different formulations of CHXg-loaded Ag-NSP (Ag-NSP/CHXg) were prepared by varying the incubation times (0.5, 1.5, and 3 h). A thorough characterization of Ag-NSP/CHXg nanospheres has been carried out by dynamic light scattering (DLS), transmission electron microscopy (TEM), energy-dispersive surface elemental composition spectral analysis (SEM/EDX), Fourier transform infrared spectroscopy (FTIR), percentage (%) CHXg loading efficiency (LE), in vitro CHXg and Ag{sup +} ion release, antibacterial/biofilm inhibition assay, and human mesenchymal stem cells (hMSCs) cytotoxicity evaluation. DLS measured nanospheres to be <160 nm and indicated that CHXg treatment drastically shifted the surface charge from negative to high positive values, with homogenous distribution. TEM revealed spherical Ag-NSP/CHXg nanospheres with a clearly visible surface coating of CHXg. FTIR confirmed association of CHXg with Ag-NSP nanospheres, whereas SEM/EDX data verified presence of spectral peaks specific to silver (Ag), CHXg, and PVP. The %LE gradually increased with increasing incubation times. In vitro CHXg release exhibited a bi-phasic fashion showing maximum release of ~74.83 ± 20.67% from Ag-NSP/CHXg-3h at 14 days. A slow release of Ag{sup +} ions was detected; however, the surface decoration of Ag-NSP substantially hampered/restricted the liberation of ions. Agar well diffusion, MTS (3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl) -2H–tetrazolium), and crystal violet assay suggested good antibacterial/antibiofilm activity of Ag-NSP/CHXg that correlated with the increasing %LE of nanospheres. hMSCs cytotoxicity study showed low toxicity properties of all nanosphere formulations, except for Ag-NSP/CHXg-3h, affecting the cell viability at all

Interatomic potentials from rainbow scattering of keV noble gas atoms under axial surface channeling

International Nuclear Information System (INIS)

Schueller, A.; Wethekam, S.; Mertens, A.; Maass, K.; Winter, H.; Gaertner, K.

2005-01-01

For grazing scattering of keV Ne and Ar atoms from a Ag(1 1 1) and a Cu(1 1 1) surface under axial surface channeling conditions we observe well defined peaks in the angular distributions for scattered projectiles. These peaks can be attributed to 'rainbow-scattering' and are closely related to the geometry of potential energy surfaces which can be approximated by the superposition of continuum potentials along strings of atoms in the surface plane. The dependence of rainbow angles on the scattering geometry provides stringent tests on the scattering potentials. From classical trajectory calculations based on universal (ZBL), adjusted Moliere (O'Connor and Biersack), and individual interatomic potentials we obtain corresponding rainbow angles for comparison with the experimental data. We find good overall agreement with the experiments for a description of trajectories based on adjusted Moliere and individual potentials, whereas the agreement is poorer for potentials with ZBL screening

Pharmaceutical and biomedical potential of surface engineered dendrimers.

Science.gov (United States)

Satija, Jitendra; Gupta, Umesh; Jain, Narendra Kumar

2007-01-01

Dendrimers are hyperbranched, globular, monodisperse, nanometric polymeric architecture, having definite molecular weight, shape, and size (which make these an inimitable and optimum carrier molecule in pharmaceutical field). Dendritic architecture is having immense potential over the other carrier systems, particularly in the field of drug delivery because of their unique properties, such as structural uniformity, high purity, efficient membrane transport, high drug pay load, targeting potential, and good colloidal, biological, and shelf stability. Despite their enormous applicability in different areas, the inherent cytotoxicity, reticuloendothelial system (RES) uptake, drug leakage, immunogenicity, and hemolytic toxicity restricted their use in clinical applications, which is primarily associated with cationic charge present on the periphery due to amine groups. To overcome this toxic nature of dendrimers, some new types of nontoxic, biocompatible, and biodegradable dendrimers have been developed (e.g., polyester dendrimer, citric acid dendrimer, arginine dendrimer, carbohydrate dendrimers, etc.). The surface engineering of parent dendrimers is graceful and convenient strategy, which not only shields the positive charge to make this carrier more biomimetic but also improves the physicochemical and biological behavior of parent dendrimers. Thus, surface modification chemistry of parent dendrimers holds promise in pharmaceutical applications (such as solubilization, improved drug encapsulation, enhanced gene transfection, sustained and controlled drug release, intracellular targeting) and in the diagnostic field. Development of multifunctional dendrimer holds greater promise toward the biomedical applications because a number of targeting ligands determine specificity in the same manner as another type of group would secure stability in biological milieu and prolonged circulation, whereas others facilitate their transport through cell membranes. Therefore, as a

Modified-surface-energy methods for deriving heavy-ion potentials

International Nuclear Information System (INIS)

Sierk, A.J.

1977-01-01

The use of a modified-surface-energy approach for the calculation of heavy-ion interaction potentials is discussed. It is not possible to simultaneously fit elastic scattering, ion interaction barriers, and fission barriers with the same set of constants in this model. Possible explanations of this deficiency are discussed

Accelerating Electrostatic Surface Potential Calculation with Multiscale Approximation on Graphics Processing Units

Science.gov (United States)

Anandakrishnan, Ramu; Scogland, Tom R. W.; Fenley, Andrew T.; Gordon, John C.; Feng, Wu-chun; Onufriev, Alexey V.

2010-01-01

Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multiscale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. PMID:20452792

Surface potential measurement of insulators in negative-ion implantation by secondary electron energy-peak shift

International Nuclear Information System (INIS)

Nagumo, Shoji; Toyota, Yoshitaka; Tsuji, Hiroshi; Gotoh, Yasuhito; Ishikawa, Junzo; Sakai, Shigeki; Tanjyo, Masayasu; Matsuda, Kohji.

1993-01-01

Negative-ion implantation is expected to realize charge-up free implantation. In this article, about a way to specify surface potential of negative-ion implanted insulator by secondary-electron-energy distribution, its principle and preliminary experimental results are described. By a measuring system with retarding field type energy analyzer, energy distribution of secondary electron from insulator of Fused Quartz in negative-carbon-ion implantation was measured. As a result the peak-shift of its energy distribution resulted according with the surface potential of insulator. It was found that surface potential of insulator is negatively charged by only several volts. Thus, negative-ion implanted insulator reduced its surface charge-up potential (without any electron supply). Therefore negative-ion implantation is considered to be much more effective method than conventional positive-ion implantation. (author)

A Classical Potential to Model the Adsorption of Biological Molecules on Oxidized Titanium Surfaces.

Science.gov (United States)

Schneider, Julian; Ciacchi, Lucio Colombi

2011-02-08

The behavior of titanium implants in physiological environments is governed by the thin oxide layer that forms spontaneously on the metal surface and mediates the interactions with adsorbate molecules. In order to study the adsorption of biomolecules on titanium in a realistic fashion, we first build up a model of an oxidized Ti surface in contact with liquid water by means of extensive first-principles molecular dynamics simulations. Taking the obtained structure as reference, we then develop a classical potential to model the Ti/TiOx/water interface. This is based on the mapping with Coulomb and Lennard-Jones potentials of the adsorption energy landscape of single water and ammonia molecules on the rutile TiO2(110) surface. The interactions with arbitrary organic molecules are obtained via standard combination rules to established biomolecular force fields. The transferability of our potential to the case of organic molecules adsorbing on the oxidized Ti surface is checked by comparing the classical potential energy surfaces of representative systems to quantum mechanical results at the level of density functional theory. Moreover, we calculate the heat of immersion of the TiO2 rutile surface and the detachment force of a single tyrosine residue from steered molecular dynamics simulations, finding good agreement with experimental reference data in both cases. As a first application, we study the adsorption behavior of the Arg-Gly-Asp (RGD) peptide on the oxidized titanium surface, focusing particularly on the calculation of the free energy of desorption.

2D Analytical Modeling of Magnetic Vector Potential in Surface Mounted and Surface Inset Permanent Magnet Machines

Directory of Open Access Journals (Sweden)

A. Jabbari

2017-12-01

Full Text Available A 2D analytical method for magnetic vector potential calculation in inner rotor surface mounted and surface inset permanent magnet machines considering slotting effects, magnetization orientation and winding layout has been proposed in this paper. The analytical method is based on the resolution of Laplace and Poisson equations as well as Maxwell equation in quasi- Cartesian coordinate by using sub-domain method and hyperbolic functions. The developed method is applied on the performance computation of two prototypes surface mounted permanent magnet motors and two prototypes surface inset permanent magnet motors. A radial and a parallel magnetization orientation is considered for each type of motor. The results of these models are validated through FEM method.

Acetone n-radical cation internal rotation spectrum: The torsional potential surface

International Nuclear Information System (INIS)

Shea, Dana A.; Goodman, Lionel; White, Michael G.

2000-01-01

The one color REMPI and two color ZEKE-PFI spectra of acetone-d 3 have been recorded. The 3p x Rydberg state of acetone-d 3 lies at 59 362.3 cm-1 and both of the torsional modes are visible in this spectrum. The antigearing Rydberg (a 2 ) mode, v 12 * , has a frequency of 62.5 cm-1, while the previously unobserved gearing (b 1 ) mode, v 17 * , is found at 119.1 cm-1. An ionization potential of 78 299.6 cm-1 for acetone-d 3 has been measured. In acetone-d 3 n-radical cation ground state, the fundamentals of both of the torsional modes have been observed, v 12 + at 51.0 cm-1 and v 17 + at 110.4 cm-1, while the first overtone of v 12 + has been measured at 122.4 cm-1. Deuterium shifts show that v 12 + behaves like a local C 3v rotor, but that v 17 + is canonical. Combining this data with that for acetone-d 0 and aacetone-d 6 has allowed us to fit the observed frequencies to a torsional potential energy surface based on an ab initio C 2v cation ground state geometry. This potential energy surface allows for prediction of the v 17 vibration in acetone-d 0 and acetone-d 6 . The barrier to synchronous rotation is higher in the cation ground state than in the neutral ground state, but significantly lower than in the 3s Rydberg state. The 3p x Rydberg and cation ground state potential energy surfaces are found to be very similar to each other, strongly supporting the contention that the 3p x Rydberg state has C 2v geometry and is a good model for the ion core. The altered 3s Rydberg state potential surface suggests this state has significant valence character. (c) 2000 American Institute of Physics

Spatial distribution of potential near surface moisture flux at Yucca Mountain

International Nuclear Information System (INIS)

Flint, A.L.; Flint, L.E.

1994-01-01

An estimate of the areal distribution of present-day surface liquid moisture flux at Yucca Mountain was made using field measured water contents and laboratory measured rock properties. Using available data for physical and hydrologic properties (porosity, saturated hydraulic conductivity, moisture retention functions) of the volcanic rocks, surface lithologic units that are hydrologically similar were delineated. Moisture retention and relative permeability functions were assigned to each surface unit based on the similarity of the mean porosity and saturated hydraulic conductivity of the surface unit to laboratory samples of the same lithology. The potential flux into the mountain was estimated for each surface hydrologic unit using the mean saturated hydraulic conductivity for each unit and assuming all matrix flow. Using measured moisture profiles for each of the surface units, estimates were made of the depth at which seasonal fluctuations diminish and steady state downward flux conditions are likely to exist. The hydrologic properties at that depth were used with the current relative saturation of the tuff, to estimate flux as the unsaturated hydraulic conductivity. This method assumes a unit gradient. The range in estimated flux was 0.02 mm/yr for the welded Tiva Canyon to 13.4 mm/yr for the nonwelded Paintbrush Tuff. The areally averaged flux was 1.4 mm/yr. The major zones of high flux occur to the north of the potential repository boundary where the nonwelded tuffs are exposed in the major drainages

Spatial distribution of potential near surface moisture flux at Yucca Mountain

International Nuclear Information System (INIS)

Flint, A.L.; Flint, L.E.

1994-01-01

An estimate of the areal distribution of present-day surface liquid moisture flux at Yucca Mountain was made using field measured water contents and laboratory measured rock properties. Using available data for physical and hydrologic properties (porosity, saturated hydraulic conductivity moisture retention functions) of the volcanic rocks, surface lithologic units that are hydrologically similar were delineated. Moisture retention and relative permeability functions were assigned to each surface unit based on the similarity of the mean porosity and saturated hydraulic conductivity of the surface unit to laboratory samples of the same lithology. The potential flux into the mountain was estimated for each surface hydrologic unit using the mean saturated hydraulic conductivity for each unit and assuming all matrix flow. Using measured moisture profiles for each of the surface units, estimates were made of the depth at which seasonal fluctuations diminish and steady state downward flux conditions are likely to exist. The hydrologic properties at that depth were used with the current relative saturation of the tuff, to estimate flux as the unsaturated hydraulic conductivity. This method assumes a unit gradient. The range in estimated flux was 0.02 mm/yr for the welded Tiva Canyon to 13.4 mm/yr for the nonwelded Paintbrush Tuff. The areally averaged flux was 1.4 mm/yr. The major zones of high flux occur to the north of the potential repository boundary where the nonwelded tuffs are exposed in the major drainages

Electrocardiogram: his bundle potentials can be recorded noninvasively beat by beat on surface electrocardiogram.

Science.gov (United States)

Wang, Gaopin; Liu, Renguang; Chang, Qinghua; Xu, Zhaolong; Zhang, Yingjie; Pan, Dianzhu

2017-03-15

The micro waveform of His bundle potential can't be recorded beat-to-beat on surface electrocardiogram yet. We have found that the micro-wavelets before QRS complex may be related to atrioventricular conduction system potentials. This study is to explore the possibility of His bundle potential can be noninvasively recorded on surface electrocardiogram. We randomized 65 patients undergoing radiofrequency catheter ablation of paroxysmal superventricular tachycardia (exclude overt Wolff-Parkinson-White syndrome) to receive "conventional electrocardiogram" and "new electrocardiogram" before the procedure. His bundle electrogram was collected during the procedure. Comparative analysis of PA s (PA interval recorded on surface electrocardiogram), AH s (AH interval recorded on surface electrocardiogram) and HV s (HV interval recorded on surface electrocardiogram) interval recorded on surface "new electrocardiogram" and PA, AH, HV interval recorded on His bundle electrogram was investigated. There was no difference (P > 0.05) between groups in HV s interval (49.63 ± 6.19 ms) and HV interval (49.35 ± 6.49 ms). Results of correlational analysis found that HV S interval was significantly positively associated with HV interval (r = 0.929; P electrocardiogram. Noninvasive His bundle potential tracing might represent a new method for locating the site of atrioventricular block and identifying the origin of a wide QRS complex.

Potential Increasing Dominance of Heterotrophy in the Global Ocean

Science.gov (United States)

Kvale, K.; Meissner, K. J.; Keller, D. P.

2016-02-01

Autotrophs are largely limited by resources in the modern ocean. However, standard metabolic theory suggests continued ocean warming could globally benefit heterotrophs, thereby reducing autotrophic nutrient limitation. The paleo record as well as modern observations offer evidence this has happened in the past and could happen again. Increasing dominance of heterotrophs would result in strong nutrient recycling in the upper ocean and high rates of net primary production (NPP), yet low carbon export to the deep ocean and sediments. We describe the transition towards such a state in the early 22nd century as a response to business-as-usual Representative Concentration Pathway forcing (RCP8.5) in an intermediate complexity Earth system model in three configurations: with and without an explicit calcifier phytoplankton class and calcite ballast model. In all models nutrient regeneration in the near surface becomes an increasingly important driver of primary production. The near-linear relationship between changes in NPP and global sea surface temperature (SST) found over the 21st century becomes exponential above a 2-4 °C global mean SST change. This transition to a more heterotrophic ocean agrees roughly with metabolic theory. Inclusion of small phytoplankton and calcifiers increase the model NPP:SST sensitivity because of their relatively higher nutrient affinity than general phytoplankton. Accounting for organic carbon "protected" from remineralization by carbonate ballast mitigates the exponential increase in NPP and provides an increasingly important pathway for deep carbon export with higher SST changes, despite simultaneous increasing carbonate dissolution rates due to ocean acidification.

Surface modification of carbon fibers by a polyether sulfone emulsion sizing for increased interfacial adhesion with polyether sulfone

Energy Technology Data Exchange (ETDEWEB)

Yuan, Haojie [National Engineering Laboratory for Carbon Fiber Technology, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhang, Shouchun, E-mail: zschun@sxicc.ac.cn [National Engineering Laboratory for Carbon Fiber Technology, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China); Lu, Chunxiang [National Engineering Laboratory for Carbon Fiber Technology, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)

2014-10-30

Highlights: • A polyether sulfone emulsion (PES) sizing was prepared for the first time. • The sizing enhanced the surface activity and wettability of carbon fibers. • Compared to the original sizing, the PES emulsion sizing resulted in an 18.4% increase in the interlaminar shear strength of carbon fiber/PES composites. • Important influences of emulsifier on the fiber surface and composite interface were demonstrated. • The reinforcing mechanisms are the improved fiber surface wettability and interfacial compatibility in composites. - Abstract: Interests on carbon fiber-reinforced thermoplastic composites are growing rapidly, but the challenges with poor interfacial adhesion have slowed their adoption. In this work, a polyether sulfone (PES) emulsion sizing was prepared successfully for increased interfacial adhesion of carbon fiber/PES composites. To obtain a high-quality PES emulsion sizing, the key factor, emulsifier concentration, was studied by dynamic light scattering technique. The results demonstrated that the suitable weight ratio of PES to emulsifier was 8:3, and the resulting PES emulsion sizing had an average particle diameter of 117 nm and Zeta potential of −52.6 mV. After sizing, the surface oxygen-containing functional groups, free energy and wettability of carbon fibers increased significantly, which were advantageous to promote molecular-level contact between carbon fiber and PES. Finally, short beam shear tests were performed to evaluate the interfacial adhesion of carbon fiber/PES composites. The results indicated that PES emulsion sizing played a critical role for the enhanced interfacial adhesion in carbon fiber/PES composites, and a 26% increase of interlaminar shear strength was achieved, because of the improved fiber surface wettability and interfacial compatibility between carbon fiber and PES.

Surface modification of carbon fibers by a polyether sulfone emulsion sizing for increased interfacial adhesion with polyether sulfone

International Nuclear Information System (INIS)

Yuan, Haojie; Zhang, Shouchun; Lu, Chunxiang

2014-01-01

Highlights: • A polyether sulfone emulsion (PES) sizing was prepared for the first time. • The sizing enhanced the surface activity and wettability of carbon fibers. • Compared to the original sizing, the PES emulsion sizing resulted in an 18.4% increase in the interlaminar shear strength of carbon fiber/PES composites. • Important influences of emulsifier on the fiber surface and composite interface were demonstrated. • The reinforcing mechanisms are the improved fiber surface wettability and interfacial compatibility in composites. - Abstract: Interests on carbon fiber-reinforced thermoplastic composites are growing rapidly, but the challenges with poor interfacial adhesion have slowed their adoption. In this work, a polyether sulfone (PES) emulsion sizing was prepared successfully for increased interfacial adhesion of carbon fiber/PES composites. To obtain a high-quality PES emulsion sizing, the key factor, emulsifier concentration, was studied by dynamic light scattering technique. The results demonstrated that the suitable weight ratio of PES to emulsifier was 8:3, and the resulting PES emulsion sizing had an average particle diameter of 117 nm and Zeta potential of −52.6 mV. After sizing, the surface oxygen-containing functional groups, free energy and wettability of carbon fibers increased significantly, which were advantageous to promote molecular-level contact between carbon fiber and PES. Finally, short beam shear tests were performed to evaluate the interfacial adhesion of carbon fiber/PES composites. The results indicated that PES emulsion sizing played a critical role for the enhanced interfacial adhesion in carbon fiber/PES composites, and a 26% increase of interlaminar shear strength was achieved, because of the improved fiber surface wettability and interfacial compatibility between carbon fiber and PES

Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

Directory of Open Access Journals (Sweden)

J. Espinosa-Garcia

2012-01-01

Full Text Available Different methods of constructing potential energy surfaces in polyatomic systems are reviewed, with the emphasis put on fitting, interpolation, and analytical (defined by functional forms approaches, based on quantum chemistry electronic structure calculations. The different approaches are reviewed first, followed by a comparison using the benchmark H + CH4 and the H + NH3 gas-phase hydrogen abstraction reactions. Different kinetics and dynamics properties are analyzed for these reactions and compared with the available experimental data, which permits one to estimate the advantages and disadvantages of each method. Finally, we analyze different problems with increasing difficulty in the potential energy construction: spin-orbit coupling, molecular size, and more complicated reactions with several maxima and minima, which test the soundness and general applicability of each method. We conclude that, although the field of small systems, typically atom-diatom, is mature, there still remains much work to be done in the field of polyatomic systems.

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

International Nuclear Information System (INIS)

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

2007-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2007-07-04

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

Study of surface potential contamination in radioisotope and radiopharmaceutical production facilities and alternative solutions

International Nuclear Information System (INIS)

Suhaedi Muhammad; Rimin Sumantri; Farida Tusafariah; Djarwanti Rahayu Pipin Soedjarwo

2013-01-01

Radioisotope and radiopharmaceutical production facilities that exist in their operations around the world in the form of radiological impacts of radiation exposure, contamination of surface and air contamination. Given the number of existing open source in radioisotope and radiopharmaceutical production facility, then the possibility of surface contamination in the work area is quite high. For that to protect the safety and health of both workers, the public and the environment, then the licensee must conduct an inventory of some of the potential that could result in contamination of surfaces in radioisotope and radiopharmaceutical production facilities. Several potential to cause surface contamination in radioisotope and radiopharmaceutical production facilities consist of loss of resources, the VAC system disorders, impaired production facilities, limited resources and lack of work discipline and radioactive waste handling activities. From the study of some potential, there are several alternative solutions that can be implemented by the licensee to address the contamination of the surface so as not to cause adverse radiological impacts for both radiation workers, the public or the environment. (author)

Surface Electrostatic Potential and Water Orientation in the presence of Sodium Octanoate Dilute Monolayers Studied by Means of Molecular Dynamics Simulations.

Science.gov (United States)

Bernardino, Kalil; de Moura, André F

2015-10-13

A series of atomistic molecular dynamics simulations were performed in the present investigation to assess the spontaneous formation of surfactant monolayers of sodium octanoate at the water-vacuum interface. The surfactant surface coverage increased until a saturation threshold was achieved, after which any further surfactant addition led to the formation of micellar aggregates within the solution. The saturated films were not densely packed, as might be expected for short-chained surfactants, and all films regardless of the surface coverage presented surfactant molecules with the same ordering pattern, namely, with the ionic heads toward the aqueous solution and the tails lying nearly parallel to the interface. The major contributions to the electrostatic surface potential came from the charged heads and the counterion distribution, which nearly canceled out each other. The balance between the oppositely charged ions rendered the electrostatic contributions from water meaningful, amounting to ca. 10% of the contributions arising from the ionic species. And even the aliphatic tails, whose atoms bear relatively small partial atomic charges as compared to the polar molecules and molecular fragments, contributed with ca. 20% of the total electrostatic surface potential of the systems under investigation. Although the aliphatic tails were not so orderly arranged as in a compact film, the C-H bonds assumed a preferential orientation, leading to an increased contribution to the electrostatic properties of the interface. The most prominent feature arising from the partitioning of the electrostatic potential into individual contributions was the long-range ordering of the water molecules. This ordering of the water molecules produced a repulsive dipole-dipole interaction between the two interfaces, which increased with the surface coverage. Only for a water layer wider than 10 nm was true bulk behavior observed, and the repulsive dipole-dipole interaction faded away.

Sea Surface Warming and Increased Aridity at Mid-latitudes during Eocene Thermal Maximum 2

Science.gov (United States)

Harper, D. T.; Zeebe, R. E.; Hoenisch, B.; Schrader, C.; Lourens, L. J.; Zachos, J. C.

2017-12-01

Early Eocene hyperthermals, i.e. abrupt global warming events characterized by the release of isotopically light carbon to the atmosphere, can provide insight into the sensitivity of the Earth's climate system and hydrologic cycle to carbon emissions. Indeed, the largest Eocene hyperthermal, the Paleocene-Eocene Thermal Maximum (PETM), has provided one case study of extreme and abrupt global warming, with a mass of carbon release roughly equivalent to total modern fossil fuel reserves and a release rate 1/10 that of modern. Global sea surface temperatures (SST) increased by 5-8°C during the PETM and extensive evidence from marine and terrestrial records indicates significant shifts in the hydrologic cycle consistent with an increase in poleward moisture transport in response to surface warming. The second largest Eocene hyperthermal, Eocene Thermal Maximum 2 (ETM-2) provides an additional calibration point for determining the sensitivity of climate and the hydrologic cycle to massive carbon release. Marine carbon isotope excursions (CIE) and warming at the ETM-2 were roughly half as large as at the PETM, but reliable evidence for shifts in temperature and the hydrologic cycle are sparse for the ETM-2. Here, we utilize coupled planktic foraminiferal δ18O and Mg/Ca to determine ΔSST and ΔSSS (changes in sea surface temperature and salinity) for ETM-2 at ODP Sites 1209 (28°N paleolatitude in the Pacific) and 1265 (42°S paleolatitude in the S. Atlantic), accounting for potential pH influence on the two proxies by using LOSCAR climate-carbon cycle simulated ΔpH. Our results indicate a warming of 2-4°C at both mid-latitude sites and an increase in SSS of 1-3ppt, consistent with simulations of early Paleogene hydroclimate that suggest an increase in low- to mid-latitude aridity due to an intensification of moisture transport to high-latitudes. Furthermore, the magnitude of the CIE and warming for ETM-2 scales with the CIE and warming for the PETM, suggesting that

Probing surface charge potentials of clay basal planes and edges by direct force measurements.

Science.gov (United States)

Zhao, Hongying; Bhattacharjee, Subir; Chow, Ross; Wallace, Dean; Masliyah, Jacob H; Xu, Zhenghe

2008-11-18

The dispersion and gelation of clay suspensions have major impact on a number of industries, such as ceramic and composite materials processing, paper making, cement production, and consumer product formulation. To fundamentally understand controlling mechanisms of clay dispersion and gelation, it is necessary to study anisotropic surface charge properties and colloidal interactions of clay particles. In this study, a colloidal probe technique was employed to study the interaction forces between a silica probe and clay basal plane/edge surfaces. A muscovite mica was used as a representative of 2:1 phyllosilicate clay minerals. The muscovite basal plane was prepared by cleavage, while the edge surface was obtained by a microtome cutting technique. Direct force measurements demonstrated the anisotropic surface charge properties of the basal plane and edge surface. For the basal plane, the long-range forces were monotonically repulsive within pH 6-10 and the measured forces were pH-independent, thereby confirming that clay basal planes have permanent surface charge from isomorphic substitution of lattice elements. The measured interaction forces were fitted well with the classical DLVO theory. The surface potentials of muscovite basal plane derived from the measured force profiles were in good agreement with those reported in the literature. In the case of edge surfaces, the measured forces were monotonically repulsive at pH 10, decreasing with pH, and changed to be attractive at pH 5.6, strongly suggesting that the charge on the clay edge surfaces is pH-dependent. The measured force profiles could not be reasonably fitted with the classical DLVO theory, even with very small surface potential values, unless the surface roughness was considered. The surface element integration (SEI) method was used to calculate the DLVO forces to account for the surface roughness. The surface potentials of the muscovite edges were derived by fitting the measured force profiles with the

Intermolecular potential energy surface and thermophysical properties of propane.

Science.gov (United States)

Hellmann, Robert

2017-03-21

A six-dimensional potential energy surface (PES) for the interaction of two rigid propane molecules was determined from supermolecular ab initio calculations up to the coupled cluster with single, double, and perturbative triple excitations level of theory for 9452 configurations. An analytical site-site potential function with 14 sites per molecule was fitted to the calculated interaction energies. To validate the analytical PES, the second virial coefficient and the dilute gas shear viscosity and thermal conductivity of propane were computed. The dispersion part of the potential function was slightly adjusted such that quantitative agreement with the most accurate experimental data for the second virial coefficient at room temperature was achieved. The adjusted PES yields values for the three properties that are in very good agreement with the best experimental data at all temperatures.

Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions.

Science.gov (United States)

DeGregorio, Nicole; Iyengar, Srinivasan S

2018-01-09

We present two sampling measures to gauge critical regions of potential energy surfaces. These sampling measures employ (a) the instantaneous quantum wavepacket density, an approximation to the (b) potential surface, its (c) gradients, and (d) a Shannon information theory based expression that estimates the local entropy associated with the quantum wavepacket. These four criteria together enable a directed sampling of potential surfaces that appears to correctly describe the local oscillation frequencies, or the local Nyquist frequency, of a potential surface. The sampling functions are then utilized to derive a tessellation scheme that discretizes the multidimensional space to enable efficient sampling of potential surfaces. The sampled potential surface is then combined with four different interpolation procedures, namely, (a) local Hermite curve interpolation, (b) low-pass filtered Lagrange interpolation, (c) the monomial symmetrization approximation (MSA) developed by Bowman and co-workers, and (d) a modified Shepard algorithm. The sampling procedure and the fitting schemes are used to compute (a) potential surfaces in highly anharmonic hydrogen-bonded systems and (b) study hydrogen-transfer reactions in biogenic volatile organic compounds (isoprene) where the transferring hydrogen atom is found to demonstrate critical quantum nuclear effects. In the case of isoprene, the algorithm discussed here is used to derive multidimensional potential surfaces along a hydrogen-transfer reaction path to gauge the effect of quantum-nuclear degrees of freedom on the hydrogen-transfer process. Based on the decreased computational effort, facilitated by the optimal sampling of the potential surfaces through the use of sampling functions discussed here, and the accuracy of the associated potential surfaces, we believe the method will find great utility in the study of quantum nuclear dynamics problems, of which application to hydrogen-transfer reactions and hydrogen

Surface Complexation Modeling of Calcite Zeta Potential Measurement in Mixed Brines for Carbonate Wettability Characterization

Science.gov (United States)

Song, J.; Zeng, Y.; Biswal, S. L.; Hirasaki, G. J.

2017-12-01

We presents zeta potential measurements and surface complexation modeling (SCM) of synthetic calcite in various conditions. The systematic zeta potential measurement and the proposed SCM provide insight into the role of four potential determining cations (Mg2+, SO42- , Ca2+ and CO32-) and CO2 partial pressure in calcite surface charge formation and facilitate the revealing of calcite wettability alteration induced by brines with designed ionic composition ("smart water"). Brines with varying potential determining ions (PDI) concentration in two different CO2 partial pressure (PCO2) are investigated in experiments. Then, a double layer SCM is developed to model the zeta potential measurements. Moreover, we propose a definition for contribution of charged surface species and quantitatively analyze the variation of charged species contribution when changing brine composition. After showing our model can accurately predict calcite zeta potential in brines containing mixed PDIs, we apply it to predict zeta potential in ultra-low and pressurized CO2 environments for potential applications in carbonate enhanced oil recovery including miscible CO2 flooding and CO2 sequestration in carbonate reservoirs. Model prediction reveals that pure calcite surface will be positively charged in all investigated brines in pressurized CO2 environment (>1atm). Moreover, the sensitivity of calcite zeta potential to CO2 partial pressure in the various brine is found to be in the sequence of Na2CO3 > Na2SO4 > NaCl > MgCl2 > CaCl2 (Ionic strength=0.1M).

Borneol Is a TRPM8 Agonist that Increases Ocular Surface Wetness.

Directory of Open Access Journals (Sweden)

Gui-Lan Chen

Full Text Available Borneol is a compound widely used in ophthalmic preparations in China. Little is known about its exact role in treating eye diseases. Here we report that transient receptor potential melastatin 8 (TRPM8 channel is a pharmacological target of borneol and mediates its therapeutic effect in the eyes. Ca2+ measurement and electrophysiological recordings revealed that borneol activated TRPM8 channel in a temperature- and dose-dependent manner, which was similar to but less effective than the action of menthol, an established TRPM8 agonist. Borneol significantly increased tear production in guinea pigs without evoking nociceptive responses at 25°C, but failed to induce tear secretion at 35°C. In contrast, menthol evoked tearing response at both 25 and 35°C. TRPM8 channel blockers N-(3-Aminopropyl-2-[(3-methylphenylmethoxy]-N-(2-thienylmethylbenzamide hydrochloride (AMTB and N-(4-tert-butylphenyl-4-(3-chloropyridin-2-ylpiperazine-1-carboxamide (BCTC abolished borneol- and menthol-induced tear secretion. Borneol at micromolar concentrations did not affect the viability of human corneal epithelial cells. We conclude that borneol can activate the cold-sensing TRPM8 channel and modestly increase ocular surface wetness, which suggests it is an active compound in ophthalmic preparations and particularly useful in treating dry eye syndrome.

Electronic structure, molecular bonding and potential energy surfaces

Energy Technology Data Exchange (ETDEWEB)

Ruedenberg, K. [Ames Laboratory, IA (United States)

1993-12-01

By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

Increase of body surface temperature and blood flow by theanine

International Nuclear Information System (INIS)

Hasegawa, Takeo; Noguchi, Kenichi; Ando, Satoshi

2002-01-01

Suntheanine (Taiyo Kagaku Co.: Theanine) is the trade name for L-theanine which is a unique amino acid found almost solely in tea plants, responsible for the exotictaste of green tea. We investigated the effects of relate to relaxation, improves the taste of processed foods, radiation sensitization, and increase of body surface temperature in vivo study. The results of the present study confirmed, (1) Suntheanine is incorporated into the brain and induces the emission of α -waves an induced of relaxation. (2) Body surface temperature and blood flow on skin were increased after administration of Suntheanine. (3) There was effects of radiation sensitization in whole body irradiation of X-rays after Suntheanine IP injection on C3H mice. (4) Acute toxicity, subacute toxicity and mutagen testconfirm the safety Suntheanine in this study

Nanoscale Electrical Potential and Roughness of a Calcium Phosphate Surface Promotes the Osteogenic Phenotype of Stromal Cells

Directory of Open Access Journals (Sweden)

Igor A. Khlusov

2018-06-01

Full Text Available Mesenchymal stem cells (MSCs and osteoblasts respond to the surface electrical charge and topography of biomaterials. This work focuses on the connection between the roughness of calcium phosphate (CP surfaces and their electrical potential (EP at the micro- and nanoscales and the possible role of these parameters in jointly affecting human MSC osteogenic differentiation and maturation in vitro. A microarc CP coating was deposited on titanium substrates and characterized at the micro- and nanoscale. Human adult adipose-derived MSCs (hAMSCs or prenatal stromal cells from the human lung (HLPSCs were cultured on the CP surface to estimate MSC behavior. The roughness, nonuniform charge polarity, and EP of CP microarc coatings on a titanium substrate were shown to affect the osteogenic differentiation and maturation of hAMSCs and HLPSCs in vitro. The surface EP induced by the negative charge increased with increasing surface roughness at the microscale. The surface relief at the nanoscale had an impact on the sign of the EP. Negative electrical charges were mainly located within the micro- and nanosockets of the coating surface, whereas positive charges were detected predominantly at the nanorelief peaks. HLPSCs located in the sockets of the CP surface expressed the osteoblastic markers osteocalcin and alkaline phosphatase. The CP multilevel topography induced charge polarity and an EP and overall promoted the osteoblast phenotype of HLPSCs. The negative sign of the EP and its magnitude at the micro- and nanosockets might be sensitive factors that can trigger osteoblastic differentiation and maturation of human stromal cells.

Characterizing water-metal interfaces and machine learning potential energy surfaces

Science.gov (United States)

Ryczko, Kevin

In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

Surface-wave potential for triggering tectonic (nonvolcanic) tremor

Science.gov (United States)

Hill, D.P.

2010-01-01

Source processes commonly posed to explain instances of remote dynamic triggering of tectonic (nonvolcanic) tremor by surface waves include frictional failure and various modes of fluid activation. The relative potential for Love- and Rayleigh-wave dynamic stresses to trigger tectonic tremor through failure on critically stressed thrust and vertical strike-slip faults under the Coulomb-Griffith failure criteria as a function of incidence angle is anticorrelated over the 15- to 30-km-depth range that hosts tectonic tremor. Love-wave potential is high for strike-parallel incidence on low-angle reverse faults and null for strike-normal incidence; the opposite holds for Rayleigh waves. Love-wave potential is high for both strike-parallel and strike-normal incidence on vertical, strike-slip faults and minimal for ~45?? incidence angles. The opposite holds for Rayleigh waves. This pattern is consistent with documented instances of tremor triggered by Love waves incident on the Cascadia mega-thrust and the San Andreas fault (SAF) in central California resulting from shear failure on weak faults (apparent friction, ????? 0.2). However, documented instances of tremor triggered by surface waves with strike-parallel incidence along the Nankai megathrust beneath Shikoku, Japan, is associated primarily with Rayleigh waves. This is consistent with the tremor bursts resulting from mixed-mode failure (crack opening and shear failure) facilitated by near-lithostatic ambient pore pressure, low differential stress, with a moderate friction coefficient (?? ~ 0.6) on the Nankai subduction interface. Rayleigh-wave dilatational stress is relatively weak at tectonic tremor source depths and seems unlikely to contribute significantly to the triggering process, except perhaps for an indirect role on the SAF in sustaining tremor into the Rayleigh-wave coda that was initially triggered by Love waves.

Potential dependent adhesion forces on bare and underpotential deposition modified electrode surfaces

Energy Technology Data Exchange (ETDEWEB)

Serafin, J.M.; Hsieh, S.J.; Monahan, J.; Gewirth, A.A. [Univ. of Illinois, Urbana, IL (United States)

1998-12-03

Adhesion force measurements are used to determine the potential dependence of the force of adhesion between a Si{sub 3}N{sub 4} cantilever and a Au(111) surface modified by the underpotential deposition (upd) of Bi or Cu in acid solution or by oxide formation. The measured work of adhesion is near zero for most of the potential region examined in Bi upd but rises after the formation of a full Bi monolayer. The work of adhesion is high at positive potentials for Cu upd but then decreases as the Cu partial and full monolayers are formed. The work of adhesion is low in the oxide region on Au(111) but rises following the sulfate disordering transition at 1.1 V vs NHE. These results are interpreted in terms of the degree of solvent order on the electrode surface.

3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry

Science.gov (United States)

Kaliakin, Danil S.; Zaari, Ryan R.; Varganov, Sergey A.

2015-01-01

Teaching fundamental physical chemistry concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be…

MRD-CI potential surfaces using balanced basis sets. IV. The H2 molecule and the H3 surface

International Nuclear Information System (INIS)

Wright, J.S.; Kruus, E.

1986-01-01

The utility of midbond functions in molecular calculations was tested in two cases where the correct results are known: the H 2 potential curve and the collinear H 3 potential surface. For H 2 , a variety of basis sets both with and without bond functions was compared to the exact nonrelativistic potential curve of Kolos and Wolniewicz [J. Chem. Phys. 43, 2429 (1965)]. It was found that optimally balanced basis sets at two levels of quality were the double zeta single polarization plus sp bond function basis (BF1) and the triple zeta double polarization plus two sets of sp bond function basis (BF2). These gave bond dissociation energies D/sub e/ = 4.7341 and 4.7368 eV, respectively (expt. 4.7477 eV). Four basis sets were tested for basis set superposition errors, which were found to be small relative to basis set incompleteness and therefore did not affect any conclusions regarding basis set balance. Basis sets BF1 and BF2 were used to construct potential surfaces for collinear H 3 , along with the corresponding basis sets DZ*P and TZ*PP which contain no bond functions. Barrier heights of 12.52, 10.37, 10.06, and 9.96 kcal/mol were obtained for basis sets DZ*P, TZ*PP, BF1, and BF2, respectively, compared to an estimated limiting value of 9.60 kcal/mol. Difference maps, force constants, and relative rms deviations show that the bond functions improve the surface shape as well as the barrier height

Surface potential measurement on contact resistance of amorphous-InGaZnO thin film transistors by Kelvin probe force microscopy

Science.gov (United States)

Han, Zhiheng; Xu, Guangwei; Wang, Wei; Lu, Congyan; Lu, Nianduan; Ji, Zhuoyu; Li, Ling; Liu, Ming

2016-07-01

Contact resistance plays an important role in amorphous InGaZnO (a-IGZO) thin film transistors (TFTs). In this paper, the surface potential distributions along the channel have been measured by using Kelvin probe force microscopy (KPFM) on operating a-IGZO TFTs, and sharp potential drops at the edges of source and drain were observed. The source and drain contact resistances can be extracted by dividing sharp potential drops with the corresponding drain to source current. It is found that the contact resistances could not be neglected compared with the whole channel resistances in the a-IGZO TFT, and the contact resistances decrease remarkably with increasing gate biased voltage. Our results suggest that the contact resistances can be controlled by tuning the gate biased voltage. Moreover, a transition from gradual channel approximation to space charge region was observed through the surface potential map directly when TFT operating from linear regime to saturation regime.

Streaming potential of superhydrophobic microchannels.

Science.gov (United States)

Park, Hung Mok; Kim, Damoa; Kim, Se Young

2017-03-01

For the purpose of gaining larger streaming potential, it has been suggested to employ superhydrophobic microchannels with a large velocity slip. There are two kinds of superhydrophobic surfaces, one having a smooth wall with a large Navier slip coefficient caused by the hydrophobicity of the wall material, and the other having a periodic array of no- shear slots of air pockets embedded in a nonslip wall. The electrokinetic flows over these two superhydrophobic surfaces are modelled using the Navier-Stokes equation and convection-diffusion equations of the ionic species. The Navier slip coefficient of the first kind surfaces and the no-shear slot ratio of the second kind surfaces are similar in the sense that the volumetric flow rate increases as these parameter values increase. However, although the streaming potential increases monotonically with respect to the Navier slip coefficient, it reaches a maximum and afterward decreases as the no-shear ratio increases. The results of the present investigation imply that the characterization of superhydrophobic surfaces employing only the measurement of volumetric flow rate against pressure drop is not appropriate and the fine structure of the superhydrophobic surfaces must be verified before predicting the streaming potential and electrokinetic flows accurately. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Oxidative shift in tissue redox potential increases beat-to-beat variability of action potential duration.

Science.gov (United States)

Kistamás, Kornél; Hegyi, Bence; Váczi, Krisztina; Horváth, Balázs; Bányász, Tamás; Magyar, János; Szentandrássy, Norbert; Nánási, Péter P

2015-07-01

Profound changes in tissue redox potential occur in the heart under conditions of oxidative stress frequently associated with cardiac arrhythmias. Since beat-to-beat variability (short term variability, SV) of action potential duration (APD) is a good indicator of arrhythmia incidence, the aim of this work was to study the influence of redox changes on SV in isolated canine ventricular cardiomyocytes using a conventional microelectrode technique. The redox potential was shifted toward a reduced state using a reductive cocktail (containing dithiothreitol, glutathione, and ascorbic acid) while oxidative changes were initiated by superfusion with H2O2. Redox effects were evaluated as changes in "relative SV" determined by comparing SV changes with the concomitant APD changes. Exposure of myocytes to the reductive cocktail decreased SV significantly without any detectable effect on APD. Application of H2O2 increased both SV and APD, but the enhancement of SV was the greater, so relative SV increased. Longer exposure to H2O2 resulted in the development of early afterdepolarizations accompanied by tremendously increased SV. Pretreatment with the reductive cocktail prevented both elevation in relative SV and the development of afterdepolarizations. The results suggest that the increased beat-to-beat variability during an oxidative stress contributes to the generation of cardiac arrhythmias.

Surface and zeta-potentials of silver halide single crystals: pH-dependence in comparison to particle systems

International Nuclear Information System (INIS)

Selmani, Atiða; Kallay, Nikola; Preočanin, Tajana; Lützenkirchen, Johannes

2014-01-01

We have carried out surface and zeta-potential measurements on AgCl and AgBr single crystals. As for particle systems we find that, surprisingly and previously unnoted, the zeta-potential exhibits pH-dependence, while the surface potential does not. A possible interpretation of these observations is the involvement of water ions in the interfacial equilibria and in particular, stronger affinity of the hydroxide ion compared to the proton. The pH-dependence of the zeta-potential can be suppressed at sufficiently high silver concentrations, which agrees with previous measurements in particle systems where no pH-dependence was found at high halide ion concentrations. The results suggest a subtle interplay between the surface potential determining the halide and silver ion concentrations, and the water ions. Whenever the charge due to the halide and silver ions is sufficiently high, the influence of the proton/hydroxide ion on the zeta-potential vanishes. This might be related to the water structuring at the relevant interfaces which should be strongly affected by the surface potential. Another interesting observation is accentuation of the assumed water ion effect on the zeta-potential at the flat single crystal surfaces compared to the corresponding silver halide colloids. Previous generic MD simulations have indeed predicted that hydroxide ion adsorption is accentuated on flat/rigid surfaces. A thermodynamic model for AgI single crystals was developed to describe the combined effects of iodide, silver and water ions, based on two independently previously published models for AgI (that only consider constituent and background electrolyte ions) and inert surfaces (that only consider water and background electrolyte ions). The combined model correctly predicts all the experimentally observed trends. (paper)

Potential energy surfaces of adsorbates on periodic substrates: Application of the Morse theory

Czech Academy of Sciences Publication Activity Database

Pick, Štěpán

2009-01-01

Roč. 79, č. 4 (2009), 045403-1-5 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z40400503 Keywords : adsorbed layers * Morse potential * potential energy surfaces * substrates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.475, year: 2009

E-cigarettes: Comparing the Possible Risks of Increasing Smoking Initiation with the Potential Benefits of Increasing Smoking Cessation.

Science.gov (United States)

Warner, Kenneth E; Mendez, David

2018-03-29

The public health community is divided regarding electronic cigarettes. Skeptics emphasize potential vaping-induced increases in smoking among children and possible health hazards for adults. Enthusiasts consider e-cigarettes much less dangerous than smoking and believe they increase adult smoking cessation. We compare potential health benefits and costs to put these two perspectives in context. Using a dynamic model that tracks the US adult population's smoking status and smoking-related deaths over time, we simulate the effects of vaping-induced smoking initiation and cessation on life-years saved or lost to the year 2070. The base case assumes that vaping annually increases smoking initiation by 2% and smoking cessation by 10%. Sensitivity analyses raise the initiation rate increase to 6% while decreasing the cessation rate increase to 5%. Sensitivity analyses also test vaping's reducing the health benefits of quitting smoking by 10%. With base-case assumptions, the population gains almost 3.3 million life-years by 2070. If all people who quit smoking by vaping lose 10% of the benefit of quitting smoking, the net life-year gain falls to 2.4 million. Under worst-case assumptions, in which vaping increases smoking initiation by 6% and cessation by 5%, and vaping-induced quitters lose 10% of the health benefits, the population gains over 580,000 life-years. Potential life-years gained as a result of vaping-induced smoking cessation are projected to exceed potential life-years lost due to vaping-induced smoking initiation. These results hold over a wide range of plausible parameters. Our analysis strongly suggests that the upside health benefit associated with e-cigarettes, in terms of their potential to increase adult smoking cessation, exceeds their downside risk to health as a result of their possibly increasing the number of youthful smoking initiators. Public messaging and policy should continue to strive to reduce young people's exposure to all nicotine and

Hydroxy-Al and cell-surface negativity are responsible for the enhanced sensitivity of Rhodotorula taiwanensis to aluminum by increased medium pH.

Science.gov (United States)

Zhao, Xue Qiang; Bao, Xue Min; Wang, Chao; Xiao, Zuo Yi; Hu, Zhen Min; Zheng, Chun Li; Shen, Ren Fang

2017-10-01

Aluminum (Al) is ubiquitous and toxic to microbes. High Al 3+ concentration and low pH are two key factors responsible for Al toxicity, but our present results contradict this idea. Here, an Al-tolerant yeast strain Rhodotorula taiwanensis RS1 was incubated in glucose media containing Al with a continuous pH gradient from pH 3.1-4.2. The cells became more sensitive to Al and accumulated more Al when pH increased. Calculations using an electrostatic model Speciation Gouy Chapman Stern indicated that, the increased Al sensitivity of cells was associated with AlOH 2+ and Al(OH) 2 + rather than Al 3+ . The alcian blue (a positively charged dye) adsorption and zeta potential determination of cell surface indicated that, higher pH than 3.1 increased the negative charge and Al adsorption at the cell surface. Taken together, the enhanced sensitivity of R. taiwanensis RS1 to Al from pH 3.1-4.2 was associated with increased hydroxy-Al and cell-surface negativity.

Charging effects and surface potential variations of Cu-based nanowires

Energy Technology Data Exchange (ETDEWEB)

Nunes, D., E-mail: daniela.gomes@fct.unl.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Calmeiro, T.R.; Nandy, S.; Pinto, J.V.; Pimentel, A.; Barquinha, P. [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Carvalho, P.A. [SINTEF Materials and Chemistry, PB 124 Blindern, NO-0314, Oslo (Norway); CeFEMA, Instituto Superior Técnico, Universidade de Lisboa, 1049-001, Lisboa (Portugal); Walmsley, J.C. [SINTEF Materials and Chemistry, Materials and Nanotechnology, Høgskoleringen 5, 7034 Trondheim (Norway); Fortunato, E., E-mail: emf@fct.unl.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Martins, R., E-mail: rm@uninova.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal)

2016-02-29

The present work reports charging effects and surface potential variations in pure copper, cuprous oxide and cupric oxide nanowires observed by electrostatic force microscopy (EFM) and Kelvin probe force microscopy (KPFM). The copper nanowires were produced by wet synthesis, oxidation into cuprous oxide nanowires was achieved through microwave irradiation and cupric oxide nanowires were obtained via furnace annealing in atmospheric conditions. Structural characterization of the nanowires was carried out by X-ray diffraction, scanning electron microscopy, transmission electron microscopy and energy dispersive X-ray spectroscopy. During the EFM experiments the electrostatic field of the positive probe charged negatively the Cu-based nanowires, which in turn polarized the SiO{sub 2} dielectric substrate. Both the probe/nanowire capacitance as well as the substrate polarization increased with the applied bias. Cu{sub 2}O and CuO nanowires behaved distinctively during the EFM measurements in accordance with their band gap energies. The work functions (WF) of the Cu-based nanowires, obtained by KPFM measurements, yielded WF{sub CuO} > WF{sub Cu} > WF{sub Cu{sub 2O}}. - Highlights: • Charge distribution study in Cu, Cu{sub 2}O and CuO nanowires through electrostatic force microscopy • Structural/surface defect role on the charge distribution along the Cu nanowires • Determination of the nanowire work functions by Kelvin probe force microscopy • Three types of nanowires give a broad idea of charge behavior on Cu based-nanowires.

A Comparison of Streaming and Microelectrophoresis Methods for Obtaining the zeta Potential of Granular Porous Media Surfaces.

Science.gov (United States)

Johnson

1999-01-01

The electrokinetic behavior of granular quartz sand in aqueous solution is investigated by both microelectrophoresis and streaming potential methods. zeta potentials of surfaces composed of granular quartz obtained via streaming potential methods are compared to electrophoretic mobility zeta potential values of colloid-sized quartz fragments. The zeta values generated by these alternate methods are in close agreement over a wide pH range and electrolyte concentrations spanning several orders of magnitude. Streaming measurements performed on chemically heterogeneous mixtures of physically homogeneous sand are shown to obey a simple mixing model based on the surface area-weighted average of the streaming potentials associated with the individual end members. These experimental results support the applicability of the streaming potential method as a means of determining the zeta potential of granular porous media surfaces. Copyright 1999 Academic Press.

Accelerating electrostatic surface potential calculation with multi-scale approximation on graphics processing units.

Science.gov (United States)

Anandakrishnan, Ramu; Scogland, Tom R W; Fenley, Andrew T; Gordon, John C; Feng, Wu-chun; Onufriev, Alexey V

2010-06-01

Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed-up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson-Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multi-scale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. Copyright (c) 2010 Elsevier Inc. All rights reserved.

Increased dose near the skin due to electromagnetic surface beacon transponder.

Science.gov (United States)

Ahn, Kang-Hyun; Manger, Ryan; Halpern, Howard J; Aydogan, Bulent

2015-05-08

The purpose of this study was to evaluate the increased dose near the skin from an electromagnetic surface beacon transponder, which is used for localization and tracking organ motion. The bolus effect due to the copper coil surface beacon was evaluated with radiographic film measurements and Monte Carlo simulations. Various beam incidence angles were evaluated for both 6 MV and 18 MV experimentally. We performed simulations using a general-purpose Monte Carlo code MCNPX (Monte Carlo N-Particle) to supplement the experimental data. We modeled the surface beacon geometry using the actual mass of the glass vial and copper coil placed in its L-shaped polyethylene terephthalate tubing casing. Film dosimetry measured factors of 2.2 and 3.0 enhancement in the surface dose for normally incident 6 MV and 18 MV beams, respectively. Although surface dose further increased with incidence angle, the relative contribution from the bolus effect was reduced at the oblique incidence. The enhancement factors were 1.5 and 1.8 for 6 MV and 18 MV, respectively, at an incidence angle of 60°. Monte Carlo simulation confirmed the experimental results and indicated that the epidermal skin dose can reach approximately 50% of the dose at dmax at normal incidence. The overall effect could be acceptable considering the skin dose enhancement is confined to a small area (~ 1 cm2), and can be further reduced by using an opposite beam technique. Further clinical studies are justified in order to study the dosimetric benefit versus possible cosmetic effects of the surface beacon. One such clinical situation would be intact breast radiation therapy, especially large-breasted women.

Nuclear momentum distribution and potential energy surface in hexagonal ice

Science.gov (United States)

Lin, Lin; Morrone, Joseph; Car, Roberto; Parrinello, Michele

2011-03-01

The proton momentum distribution in ice Ih has been recently measured by deep inelastic neutron scattering and calculated from open path integral Car-Parrinello simulation. Here we report a detailed investigation of the relation between momentum distribution and potential energy surface based on both experiment and simulation results. The potential experienced by the proton is largely harmonic and characterized by 3 principal frequencies, which can be associated to weighted averages of phonon frequencies via lattice dynamics calculations. This approach also allows us to examine the importance of quantum effects on the dynamics of the oxygen nuclei close to the melting temperature. Finally we quantify the anharmonicity that is present in the potential acting on the protons. This work is supported by NSF and by DOE.

Potential fields on the ventricular surface of the exposed dog heart during normal excitation.

Science.gov (United States)

Arisi, G; Macchi, E; Baruffi, S; Spaggiari, S; Taccardi, B

1983-06-01

We studied the normal spread of excitation on the anterior and posterior ventricular surface of open-chest dogs by recording unipolar electrograms from an array of 1124 electrodes spaced 2 mm apart. The array had the shape of the ventricular surface of the heart. The electrograms were processed by a computer and displayed as epicardial equipotential maps at 1-msec intervals. Isochrone maps also were drawn. Several new features of epicardial potential fields were identified: (1) a high number of breakthrough points; (2) the topography, apparent widths, velocities of the wavefronts and the related potential drop; (3) the topography of positive potential peaks in relation to the wavefronts. Fifteen to 24 breakthrough points were located on the anterior, and 10 to 13 on the posterior ventricular surface. Some were in previously described locations and many others in new locations. Specifically, 3 to 5 breakthrough points appeared close to the atrioventricular groove on the anterior right ventricle and 2 to 4 on the posterior heart aspect; these basal breakthrough points appeared when a large portion of ventricular surface was still unexcited. Due to the presence of numerous breakthrough points on the anterior and posterior aspect of the heart which had not previously been described, the spread of excitation on the ventricular surface was "mosaic-like," with activation wavefronts spreading in all directions, rather than radially from the two breakthrough points, as traditionally described. The positive potential peaks which lay ahead of the expanding wavefronts moved along preferential directions which were probably related to the myocardial fiber direction.

Etalon (standard) for surface potential distribution produced by electric activity of the heart.

Science.gov (United States)

Szathmáry, V; Ruttkay-Nedecký, I

1981-01-01

The authors submit etalon (standard) equipotential maps as an aid in the evaluation of maps of surface potential distributions in living subjects. They were obtained by measuring potentials on the surface of an electrolytic tank shaped like the thorax. The individual etalon maps were determined in such a way that the parameters of the physical dipole forming the source of the electric field in the tank corresponded to the mean vectorcardiographic parameters measured in a healthy population sample. The technique also allows a quantitative estimate of the degree of non-dipolarity of the heart as the source of the electric field.

Direct Measurement of Surface Dissolution Rates in Potential Nuclear Waste Forms: The Example of Pyrochlore.

Science.gov (United States)

Fischer, Cornelius; Finkeldei, Sarah; Brandt, Felix; Bosbach, Dirk; Luttge, Andreas

2015-08-19

The long-term stability of ceramic materials that are considered as potential nuclear waste forms is governed by heterogeneous surface reactivity. Thus, instead of a mean rate, the identification of one or more dominant contributors to the overall dissolution rate is the key to predict the stability of waste forms quantitatively. Direct surface measurements by vertical scanning interferometry (VSI) and their analysis via material flux maps and resulting dissolution rate spectra provide data about dominant rate contributors and their variability over time. Using pyrochlore (Nd2Zr2O7) pellet dissolution under acidic conditions as an example, we demonstrate the identification and quantification of dissolution rate contributors, based on VSI data and rate spectrum analysis. Heterogeneous surface alteration of pyrochlore varies by a factor of about 5 and additional material loss by chemo-mechanical grain pull-out within the uppermost grain layer. We identified four different rate contributors that are responsible for the observed dissolution rate range of single grains. Our new concept offers the opportunity to increase our mechanistic understanding and to predict quantitatively the alteration of ceramic waste forms.

Surface modification of β-Type titanium alloy by electrochemical potential pulse polarization

International Nuclear Information System (INIS)

Fujimoto, Shinji; Raman, Vedarajan; Tsuchiya, Hiroaki

2009-01-01

In the present work, we report the formation of a porous oxide/hydroxide surface layer on the Ti-29Nb-13Ta-4.6Zr (TNTZ) alloy achieved by the combination of an alkali immersion and a potential pulse polarisation process. The alkali treatment has been employed for pure titanium to produce amorphous and porous layer prior to hydroxyapatite (HAp) growth. But, in the case of TNTZ, immersion in 5M NaOH at the open circuit potential (OCP) at 60 deg. C for 24 hours, did not yield any uniform layer, instead a thick deposited layer with highly cracked one. The cracks were attributed to the growth of a tantalum enriched particulate. In order to avoid the crack formation, the electrochemical behaviour of the alloy and the pure alloying elements (Ti, Nb, Ta and Zr) was investigated to produce a uniform surface with the application of a square wave modulated potential pulse polarization, leading to the formation of a relatively uniform porous layer on the alloy.

Surface modification of {beta}-Type titanium alloy by electrochemical potential pulse polarization

Energy Technology Data Exchange (ETDEWEB)

Fujimoto, Shinji; Raman, Vedarajan; Tsuchiya, Hiroaki [Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871 (Japan)], E-mail: fujimoto@mat.eng.osaka-u.ac.jp

2009-05-01

In the present work, we report the formation of a porous oxide/hydroxide surface layer on the Ti-29Nb-13Ta-4.6Zr (TNTZ) alloy achieved by the combination of an alkali immersion and a potential pulse polarisation process. The alkali treatment has been employed for pure titanium to produce amorphous and porous layer prior to hydroxyapatite (HAp) growth. But, in the case of TNTZ, immersion in 5M NaOH at the open circuit potential (OCP) at 60 deg. C for 24 hours, did not yield any uniform layer, instead a thick deposited layer with highly cracked one. The cracks were attributed to the growth of a tantalum enriched particulate. In order to avoid the crack formation, the electrochemical behaviour of the alloy and the pure alloying elements (Ti, Nb, Ta and Zr) was investigated to produce a uniform surface with the application of a square wave modulated potential pulse polarization, leading to the formation of a relatively uniform porous layer on the alloy.

Physisorbed H{sub 2}@Cu(100) surface: Potential and spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Bernard, Eddy; Houriez, Céline; Mitrushchenkov, Alexander O.; Guitou, Marie; Chambaud, Gilberte, E-mail: gilberte.chambaud@univ-mlv.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi-Echelle, UMR 8208 CNRS, 5 Boulevard Descartes, Champs sur Marne, F-77454 Marne-la-Vallée (France)

2015-02-07

Using an embedding approach, a 2-D potential energy function has been calculated to describe the physisorption interaction of H{sub 2} with a Cu(100) surface. For this purpose, a cluster model of the system calculated with highly correlated wavefunctions is combined with a periodic Density-Functional-Theory method using van der Waals-DF2 functional. Rotational and vibrational energy levels of physisorbed H{sub 2}, as well as D{sub 2} and HD, are calculated using the 2D embedding corrected potential energy function. The calculated transitions are in a very good agreement with Electron-Energy-Loss-Spectroscopy observations.

Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials

International Nuclear Information System (INIS)

Noordhoek, Mark J.; Liang, Tao; Chiang, Tsu-Wu; Sinnott, Susan B.; Phillpot, Simon R.

2014-01-01

Highlights: • An interatomic potential for zirconium–zirconium oxide–zirconium hydride is presented. • Diffusion of oxygen and hydrogen into Zr (0 0 0 1). • Deposition of O 2 and H 2 O on low-index Zr surfaces. • Surface structure affects resulting corrosion behavior. - Abstract: A charge-optimized many-body (COMB) potential is proposed for the zirconium–zirconium oxide–zirconium hydride system. This potential is developed to describe the energetics of the interactions of oxygen and hydrogen with zirconium metal. We perform classical molecular dynamics simulations showing the initial corrosion behavior of three low-index zirconium surfaces via the deposition of O 2 and H 2 O molecules. The basal (0 0 0 1) surface shows greater resistance to oxygen diffusion than the prism (101 ¯ 0) and (112 ¯ 0) surfaces. We suggest ways in which the surface structure has a unique role in the experimentally observed enhanced corrosion of the prism surfaces

Reconstruction of the Tip-Surface Interaction Potential by Analysis of the Brownian Motion of an Atomic Force Microscope Tip

NARCIS (Netherlands)

Willemsen, O.H.; Kuipers, L.; van der Werf, Kees; de Grooth, B.G.; Greve, Jan

2000-01-01

The thermal movement of an atomic force microscope (AFM) tip is used to reconstruct the tip-surface interaction potential. If a tip is brought into the vicinity of a surface, its movement is governed by the sum of the harmonic cantilever potential and the tip-surface interaction potential. By

Proper construction of ab initio global potential surfaces with accurate long-range interactions

International Nuclear Information System (INIS)

Ho, Tak-San; Rabitz, Herschel

2000-01-01

An efficient procedure based on the reproducing kernel Hilbert space interpolation method is presented for constructing intermolecular potential energy surfaces (PES) using not only calculated ab initio data but also a priori information on long-range interactions. Explicitly, use of the reciprocal power reproducing kernel on the semiinfinite interval [0,∞) yields a set of exact linear relations between dispersion (multipolar) coefficients and PES data points at finite internuclear separations. Consequently, given a combined set of ab initio data and the values of dispersion (multipolar) coefficients, the potential interpolation problem subject to long-range interaction constraints can be solved to render globally smooth, asymptotically accurate ab initio potential energy surfaces. Very good results have been obtained for the one-dimensional He-He potential curve and the two-dimensional Ne-CO PES. The construction of the Ne-CO PES was facilitated by invoking a new reproducing kernel for the angular coordinate based on the optimally stable and shape-preserving Bernstein basis functions. (c) 2000 American Institute of Physics

Potential energy surfaces for N = Z, 20Ne-112Ba nuclei

International Nuclear Information System (INIS)

Mehta, M.S.; Gupta, Raj K.; Jha, T.K.; Patra, S.K.

2004-01-01

We have calculated the potential energy surfaces for N = Z, 20 Ne- 112 Ba nuclei in an axially deformed relativistic mean field approach. A quadratic constraint scheme is applied to determine the complete energy surface for a wide range of the quadrupole deformation. The NL3, NL-RAl and TM1 parameter sets are used. The phenomenon of (multiple) shape coexistence is studied and the calculated ground and excited state binding energies, quadrupole deformation parameters and root mean square (rms) charge radii are compared with the available experimental data and other theoretical predictions. (author)

Disordered electrical potential observed on the surface of SiO2 by electric field microscopy

International Nuclear Information System (INIS)

GarcIa, N; Yan Zang; Ballestar, A; Barzola-Quiquia, J; Bern, F; Esquinazi, P

2010-01-01

The electrical potential on the surface of ∼300 nm thick SiO 2 grown on single-crystalline Si substrates has been characterized at ambient conditions using electric field microscopy. Our results show an inhomogeneous potential distribution with fluctuations up to ∼0.4 V within regions of 1 μm. The potential fluctuations observed at the surface of these usual dielectric holders of graphene sheets should induce strong variations in the graphene charge densities and provide a simple explanation for some of the anomalous behaviors of the transport properties of graphene.

Increased Surface Roughness in Polydimethylsiloxane Films by Physical and Chemical Methods

Directory of Open Access Journals (Sweden)

Jorge Nicolás Cabrera

2017-08-01

Full Text Available Two methods, the first physical and the other chemical, were investigated to modify the surface roughness of polydimethylsiloxane (PDMS films. The physical method consisted of dispersing multi-walled carbon nanotubes (MWCNTs and magnetic cobalt ferrites (CoFe2O4 prior to thermal cross-linking, and curing the composite system in the presence of a uniform magnetic field H. The chemical method was based on exposing the films to bromine vapours and then UV-irradiating. The characterizing techniques included scanning electron microscopy (SEM, energy-dispersive spectroscopy (EDS, Fourier transform infrared (FTIR spectroscopy, optical microscopy, atomic force microscopy (AFM and magnetic force microscopy (MFM. The surface roughness was quantitatively analyzed by AFM. In the physical method, the random dispersion of MWCNTs (1% w/w and magnetic nanoparticles (2% w/w generated a roughness increase of about 200% (with respect to PDMS films without any treatment, but that change was 400% for films cured in the presence of H perpendicular to the surface. SEM, AFM and MFM showed that the magnetic particles always remained attached to the carbon nanotubes, and the effect on the roughness was interpreted as being due to a rupture of dispersion randomness and a possible induction of structuring in the direction of H. In the chemical method, the increase in roughness was even greater (1000%. Wells were generated with surface areas that were close to 100 μm2 and depths of up to 500 nm. The observations of AFM images and FTIR spectra were in agreement with the hypothesis of etching by Br radicals generated by UV on the polymer chains. Both methods induced important changes in the surface roughness (the chemical method generated the greatest changes due to the formation of surface wells, which are of great importance in superficial technological processes.

Contributions of solar-wind induced potential sputtering to the lunar surface erosion rate and it's exosphere

Science.gov (United States)

Alnussirat, S. T.; Barghouty, A. F.; Edmunson, J. E.; Sabra, M. S.; Rickman, D. L.

2018-04-01

Sputtering of lunar regolith by solar-wind protons and heavy ions with kinetic energies of about 1 keV/amu is an important erosive process that affects the lunar surface and exosphere. It plays an important role in changing the chemical composition and thickness of the surface layer, and in introducing material into the exosphere. Kinetic sputtering is well modeled and understood, but understanding of mechanisms of potential sputtering has lagged behind. In this study we differentiate the contributions of potential sputtering from the standard (kinetic) sputtering in changing the chemical composition and erosion rate of the lunar surface. Also we study the contribution of potential sputtering in developing the lunar exosphere. Our results show that potential sputtering enhances the total characteristic sputtering erosion rate by about 44%, and reduces sputtering time scales by the same amount. Potential sputtering also introduces more material into the lunar exosphere.

Modeling uranium(VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential

Science.gov (United States)

Tournassat, C.; Tinnacher, R. M.; Grangeon, S.; Davis, J. A.

2018-01-01

The prediction of U(VI) adsorption onto montmorillonite clay is confounded by the complexities of: (1) the montmorillonite structure in terms of adsorption sites on basal and edge surfaces, and the complex interactions between the electrical double layers at these surfaces, and (2) U(VI) solution speciation, which can include cationic, anionic and neutral species. Previous U(VI)-montmorillonite adsorption and modeling studies have typically expanded classical surface complexation modeling approaches, initially developed for simple oxides, to include both cation exchange and surface complexation reactions. However, previous models have not taken into account the unique characteristics of electrostatic surface potentials that occur at montmorillonite edge sites, where the electrostatic surface potential of basal plane cation exchange sites influences the surface potential of neighboring edge sites ('spillover' effect). A series of U(VI) - Na-montmorillonite batch adsorption experiments was conducted as a function of pH, with variable U(VI), Ca, and dissolved carbonate concentrations. Based on the experimental data, a new type of surface complexation model (SCM) was developed for montmorillonite, that specifically accounts for the spillover effect using the edge surface speciation model by Tournassat et al. (2016a). The SCM allows for a prediction of U(VI) adsorption under varying chemical conditions with a minimum number of fitting parameters, not only for our own experimental results, but also for a number of published data sets. The model agreed well with many of these datasets without introducing a second site type or including the formation of ternary U(VI)-carbonato surface complexes. The model predictions were greatly impacted by utilizing analytical measurements of dissolved inorganic carbon (DIC) concentrations in individual sample solutions rather than assuming solution equilibration with a specific partial pressure of CO2, even when the gas phase was

Laser assisted decontamination of metal surface: Evidence of increased surface absorptivity due to field enhancement caused by transparent/semi-transparent contaminant particulates

International Nuclear Information System (INIS)

Nilaya, J. Padma; Biswas, Dhruba J.

2010-01-01

Small signal absorption measurements of the incident coherent radiation by the metal surface have revealed an increase in the absorption by the surface in presence of transparent/semi-transparent particulates on it. This effect, identified as field enhanced surface absorption, has been found to increase with reduction in the average particulate size. Consequently higher laser assisted removal efficiency of contamination from a metal surface has been observed for smaller contaminant particulates. These measurements have been carried out utilizing coherent radiations of two different wavelengths so chosen that for one the particulates are totally transparent while for the other they are partially transparent.

He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

DEFF Research Database (Denmark)

Munteanu, Cristian R.; Henriksen, Christian; Felker, Peter M.

2013-01-01

Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He-, Ne-, and Ar-phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and doub...... of the complexes, providing valuable results for future experimental investigations. Comparing our results to those previously available for other phosgene complexes, we suggest that the results for Cl2-phosgene should be revised....

Surface modification of carbon fibers by a polyether sulfone emulsion sizing for increased interfacial adhesion with polyether sulfone

Science.gov (United States)

Yuan, Haojie; Zhang, Shouchun; Lu, Chunxiang

2014-10-01

Interests on carbon fiber-reinforced thermoplastic composites are growing rapidly, but the challenges with poor interfacial adhesion have slowed their adoption. In this work, a polyether sulfone (PES) emulsion sizing was prepared successfully for increased interfacial adhesion of carbon fiber/PES composites. To obtain a high-quality PES emulsion sizing, the key factor, emulsifier concentration, was studied by dynamic light scattering technique. The results demonstrated that the suitable weight ratio of PES to emulsifier was 8:3, and the resulting PES emulsion sizing had an average particle diameter of 117 nm and Zeta potential of -52.6 mV. After sizing, the surface oxygen-containing functional groups, free energy and wettability of carbon fibers increased significantly, which were advantageous to promote molecular-level contact between carbon fiber and PES. Finally, short beam shear tests were performed to evaluate the interfacial adhesion of carbon fiber/PES composites. The results indicated that PES emulsion sizing played a critical role for the enhanced interfacial adhesion in carbon fiber/PES composites, and a 26% increase of interlaminar shear strength was achieved, because of the improved fiber surface wettability and interfacial compatibility between carbon fiber and PES.

THE EFFECTS OF CRACKING ON THE SURFACE POTENTIAL OF ICY GRAINS IN SATURN’S E-RING: LABORATORY STUDIES

Energy Technology Data Exchange (ETDEWEB)

Bu, Caixia; Bahr, David A.; Dukes, Catherine A.; Baragiola, Raúl A., E-mail: cb8nw@virginia.edu [Laboratory for Astrophysics and Surface Physics, Materials Science and Engineering, University of Virginia, Charlottesville, VA 22904 (United States)

2016-07-10

Within Saturn's E-ring, dust grains are coated by water vapor co-released with ice grains from the geyser-like eruptions of Enceladus. These ice-coated grains have intrinsic surface potential and interact synergistically with the ions and electrons of Saturn's magnetospheric plasmas. We perform laboratory experiments to investigate the effects of water-ice growth on the surface potential, using amorphous solid water (ASW) films. We estimate the growth of the surface potential to be ∼ 2.5 mV (Earth) yr{sup 1} and 112 mV yr{sup 1} for E-ring grains at ∼4.5 R {sub s} and 3.95 R {sub s} outside Enceladus’s plume, respectively. In addition, our measurements show that the linear relationship between the surface potential and the film thickness, as described in previous studies, has an upper limit, where the film spontaneously cracks above a porosity-dependent critical thickness. Heating of the cracked films with (and without) deposited charge shows that significant positive (and negative) surface potentials are retained at temperatures above 110 K, contrary to the minimal values (roughly zero) for thin, transparent ASW films. The significant surface potentials observed on micron-scale cracked ice films after thermal cycling, (5–20) V, are consistent with Cassini measurements, which indicate a negative charge of up to 5 V for E-ring dust particles at ∼5 R {sub s}. Therefore, the native grain surface potential resulting from water-vapor coating must be included in modeling studies of interactions between E-ring icy surfaces and Saturn's magnetospheric plasma.

Potential feedbacks between snow cover, soil moisture and surface energy fluxes in Southern Norway

Science.gov (United States)

Brox Nilsen, Irene; Tallaksen, Lena M.; Stordal, Frode

2017-04-01

At high latitudes, the snow season has become shorter during the past decades because snowmelt is highly sensitive to a warmer climate. Snowmelt influences the energy balance by changing the albedo and the partitioning between latent and sensible heat fluxes. It further influences the water balance by changing the runoff and soil moisture. In a previous study, we identified southern Norway as a region where significant temperature changes in summer could potentially be explained by land-atmosphere interactions. In this study we hypothesise that changes in snow cover would influence the summer surface fluxes in the succeeding weeks or months. The exceptionally warm summer of 2014 was chosen as a test bed. In Norway, evapotranspiration is not soil moisture limited, but energy limited, under normal conditions. During warm summers, however, such as in 2014, evapotranspiration can be restricted by the available soil moisture. Using the Weather Research and Forecasting (WRF) model we replace the initial ground conditions for 2014 with conditions representative of a snow-poor spring and a snow-rich spring. WRF was coupled to Noah-MP at 3 km horizontal resolution in the inner domain, and the simulations covered mid-May through September 2014. Boundary conditions used to force WRF were taken from the Era-Interim reanalysis. Snow, runoff, soil moisture and soil temperature observational data were provided by the Norwegian Water Resources and Energy Directorate for validation. The validation shows generally good agreement with observations. Preliminary results show that the reduced snowpack, hereafter "sim1" increased the air temperature by up to 5 K and the surface temperature by up to 10 K in areas affected by snow changes. The increased snowpack, hereafter "sim2", decreased the air and surface temperature by the same amount. These are weekly mean values for the first eight simulation weeks from mid May. Because of the higher net energy available ( 100 Wm-2) in sim 1, both

Triiodothyronine Acutely Stimulates Glucose Transport into L6 Muscle Cells Without Increasing Surface GLUT4, GLUT1, or GLUT3

Science.gov (United States)

Teixeira, Silvania Silva; Tamrakar, Akhilesh K.; Goulart-Silva, Francemilson; Serrano-Nascimento, Caroline; Klip, Amira

2012-01-01

Background Thyroid hormones (THs) act genomically to stimulate glucose transport by elevating glucose transporter (Slc2a) expression and glucose utilization by cells. However, nongenomic effects of THs are now emerging. Here, we assess how triiodothyronine (T3) acutely affects glucose transport and the content of GLUT4, GLUT1, and GLUT3 at the surface of muscle cells, and possible interactions between T3 and insulin action. Methods Differentiated L6 myotubes transfected with myc-tagged Slc2a4 (L6-GLUT4myc) or Slc2a1 (L6-GLUT1myc) and wild-type L6 myotubes were studied in the following conditions: control, hypothyroid (Tx), Tx plus T3, Tx plus insulin, and Tx plus insulin and T3. Results Glucose uptake and GLUT4 content at the cell surface decreased in the Tx group relative to controls. T3 treatment for 30 minutes increased glucose transport into L6-GLUT4myc cells without altering surface GLUT4 content, which increased only thereafter. The total amount of GLUT4 protein remained unchanged among the groups studied. The surface GLUT1 content of L6-GLUT1myc cells also remained unaltered after T3 treatment; however, in these cells glucose transport was not stimulated by T3. In wild-type L6 cells, although T3 treatment increased the total amount of GLUT3, it did not change the surface GLUT3 content. Moreover, within 30 minutes, T3 stimulation of glucose uptake was additive to that of insulin in L6-GLUT4myc cells. As expected, insulin elevated surface GLUT4 content and glucose uptake. However, interestingly, surface GLUT4 content remained unchanged or even dropped with T3 plus insulin. Conclusions These data reveal that T3 rapidly increases glucose uptake in L6-GLUT4myc cells, which, at least for 30 minutes, did not depend on an increment in GLUT4 at the cell surface yet potentiates insulin action. We propose that this rapid T3 effect involves activation of GLUT4 transporters at the cell surface, but cannot discount the involvement of an unknown GLUT. PMID:22663547

Effective embedded-atom potential for metallic adsorbates on crystalline surfaces

International Nuclear Information System (INIS)

Förster, G D; Magnin, Y; Rabilloud, F; Calvo, F

2014-01-01

Based on the embedded-atom method (EAM), an analytical effective potential is developed to model the interaction of a metallic adsorbate on a perfect crystalline substrate, which is also metallic. The many-body character of the original EAM potential is preserved in the adsorbate energy and in the alteration of the substrate energy due to the presence of the adsorbate. A mean-field-type version neglecting corrugation of the substrate is first derived based on rigorous integration of individual monolayers, followed by an approximate form for the perturbation of the substrate energy. Lateral corrugation is subsequently included by additional phenomenological terms respecting the symmetry of the substrate, again preserving the many-body nature of the original potential. The effective model contains four parameters to describe uncorrugated substrates and eight extra parameters to describe every order of the Fourier lateral expansion. These parameters were fitted to reproduce the adsorption energy of a sample of random configurations of realistic 2D and 3D clusters deposited on the (1 1 1) fcc surface, for metals for which popular EAM models have been parametrized. As a simple application, the local relaxation of pre-formed icosahedral or truncated octahedral clusters soft-landed and exposing (1 1 1) faces in epitaxy to the substrate has been simulated at 0 and 300 K. The deformation of small clusters to wet the substrate is correctly captured by the effective model. This agreement with the exact potential suggests that the present model should be useful for treating metallic environments in large-scale surface studies, notably in structural optimization or as a template for more general models parametrized from ab initio data. (paper)

Construction of an interatomic potential for zinc oxide surfaces by high-dimensional neural networks

Energy Technology Data Exchange (ETDEWEB)

Artrith, Nongnuch; Morawietz, Tobias; Behler, Joerg [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany)

2011-07-01

Zinc oxide (ZnO) is a technologically important material with many applications, e.g. in heterogeneous catalysis. For theoretical studies of the structural properties of ZnO surfaces, defects, and crystal structures it is necessary to simulate large systems over long time-scales with sufficient accuracy. Often, the required system size is not accessible by computationally rather demanding density-functional theory (DFT) calculations. Recently, artificial Neural Networks (NN) trained to first principles data have shown to provide accurate potential-energy surfaces (PESs) for condensed systems. We present the construction and analysis of a NN PES for ZnO. The structural and energetic properties of bulk ZnO and ZnO surfaces are investigated using this potential and compared to DFT calculations.

Surface self-potential patterns related to transmissive fracture trends during a water injection test

Science.gov (United States)

DesRoches, A. J.; Butler, K. E.; MacQuarrie, K. TB

2018-03-01

Variations in self-potential (SP) signals were recorded over an electrode array during a constant head injection test in a fractured bedrock aquifer. Water was injected into a 2.2 m interval isolated between two inflatable packers at 44 m depth in a vertical well. Negative SP responses were recorded on surface corresponding to the start of the injection period with strongest magnitudes recorded in electrodes nearest the well. SP response decreased in magnitude at electrodes further from the well. Deflation of the packer system resulted in a strong reversal in the SP signal. Anomalous SP patterns observed at surface at steady state were found to be aligned with dominant fracture strike orientations found within the test interval. Numerical modelling of fluid and current flow within a simplified fracture network showed that azimuthal patterns in SP are mainly controlled by transmissive fracture orientations. The strongest SP gradients occur parallel to hydraulic gradients associated with water flowing out of the transmissive fractures into the tighter matrix and other less permeable cross-cutting fractures. Sensitivity studies indicate that increasing fracture frequency near the well increases the SP magnitude and enhances the SP anomaly parallel to the transmissive set. Decreasing the length of the transmissive fractures leads to more fluid flow into the matrix and into cross-cutting fractures proximal to the well, resulting in a more circular and higher magnitude SP anomaly. Results from the field experiment and modelling provide evidence that surface-based SP monitoring during constant head injection tests has the ability to identify groundwater flow pathways within a fractured bedrock aquifer.

Surface characterization of hemodialysis membranes based on streaming potential measurements.

Science.gov (United States)

Werner, C; Jacobasch, H J; Reichelt, G

1995-01-01

Hemodialysis membranes made from cellulose (CUPROPHAN, HEMOPHAN) and sulfonated polyethersulfone (SPES) were characterized using the streaming potential technique to determine the zeta potential at their interfaces against well-defined aqueous solutions of varied pH and potassium chloride concentrations. Streaming potential measurements enable distinction between different membrane materials. In addition to parameters of the electrochemical double layer at membrane interfaces, thermodynamic characteristics of adsorption of different solved species were evaluated. For that aim a description of double layer formation as suggested by Börner and Jacobasch (in: Electrokinetic Phenomena, p. 231. Institut für Technologie der Polymere, Dresden (1989)) was applied which is based on the generally accepted model of the electrochemical double layer according to Stern (Z. Elektrochemie 30, 508 (1924)) and Grahame (Chem. Rev. 41, 441 (1947)). The membranes investigated show different surface acidic/basic and polar/nonpolar behavior. Furthermore, alterations of membrane interfaces through adsorption processes of components of biologically relevant solutions were shown to be detectable by streaming potential measurements.

Increase of surface solar irradiance across East China related to changes in aerosol properties during the past decade

Science.gov (United States)

Li, Jing; Jiang, Yiwei; Xia, Xiangao; Hu, Yongyun

2018-03-01

Previously, it was widely documented that an overall decrease in surface solar radiation occurred in China at least until 2005, in contrast to the general background of ‘global brightening’. Increased anthropogenic aerosol emissions were speculated to be the source of the reduction. In this study, we extend the trend analysis to the most recent decade from 2005-2015 and find that surface solar radiation has shifted from ‘dimming’ to ‘brightening’ over East China, with the largest increase over the northeast and southeast parts. Meanwhile, satellite and ground observation both indicate a reduction in aerosol optical depth (AOD) during the same period, whereas no significant trends in cloud amount show up. Detailed analysis using co-located radiation and aerosol observation at the XiangHe station in North China suggests that both AOD and single scattering albedo (SSA) changes contribute to the radiation trends. AOD reduction contributes to the increase of direct solar radiation, also decreasing the diffuse radiation, while the increase of SSA serves to increase the diffuse fraction. Simple calculations using a radiative transfer model confirm that the two effects combined explain changes in the global solar radiation and its components effectively. Our results have implications for potential climate effects with the reduction of China’s aerosol emissions, and the necessity to monitor aerosol composition in addition to its loading.

Surface Electrical Potentials of Root Cell Plasma Membranes: Implications for Ion Interactions, Rhizotoxicity, and Uptake

Directory of Open Access Journals (Sweden)

Yi-Min Wang

2014-12-01

Full Text Available Many crop plants are exposed to heavy metals and other metals that may intoxicate the crop plants themselves or consumers of the plants. The rhizotoxicity of heavy metals is influenced strongly by the root cell plasma membrane (PM surface’s electrical potential (ψ0. The usually negative ψ0 is created by negatively charged constituents of the PM. Cations in the rooting medium are attracted to the PM surface and anions are repelled. Addition of ameliorating cations (e.g., Ca2+ and Mg2+ to the rooting medium reduces the effectiveness of cationic toxicants (e.g., Cu2+ and Pb2+ and increases the effectiveness of anionic toxicants (e.g., SeO42− and H2AsO4−. Root growth responses to ions are better correlated with ion activities at PM surfaces ({IZ}0 than with activities in the bulk-phase medium ({IZ}b (IZ denotes an ion with charge Z. Therefore, electrostatic effects play a role in heavy metal toxicity that may exceed the role of site-specific competition between toxicants and ameliorants. Furthermore, ψ0 controls the transport of ions across the PM by influencing both {IZ}0 and the electrical potential difference across the PM from the outer surface to the inner surface (Em,surf. Em,surf is a component of the driving force for ion fluxes across the PM and controls ion-channel voltage gating. Incorporation of {IZ}0 and Em,surf into quantitative models for root metal toxicity and uptake improves risk assessments of toxic metals in the environment. These risk assessments will improve further with future research on the application of electrostatic theory to heavy metal phytotoxicity in natural soils and aquatic environments.

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

Directory of Open Access Journals (Sweden)

Zhou Ping

2012-10-01

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

Potential transgenic routes to increase tree biomass.

Science.gov (United States)

Dubouzet, Joseph G; Strabala, Timothy J; Wagner, Armin

2013-11-01

Biomass is a prime target for genetic engineering in forestry because increased biomass yield will benefit most downstream applications such as timber, fiber, pulp, paper, and bioenergy production. Transgenesis can increase biomass by improving resource acquisition and product utilization and by enhancing competitive ability for solar energy, water, and mineral nutrients. Transgenes that affect juvenility, winter dormancy, and flowering have been shown to influence biomass as well. Transgenic approaches have increased yield potential by mitigating the adverse effects of prevailing stress factors in the environment. Simultaneous introduction of multiple genes for resistance to various stress factors into trees may help forest trees cope with multiple or changing environments. We propose multi-trait engineering for tree crops, simultaneously deploying multiple independent genes to address a set of genetically uncorrelated traits that are important for crop improvement. This strategy increases the probability of unpredictable (synergistic or detrimental) interactions that may substantially affect the overall phenotype and its long-term performance. The very limited ability to predict the physiological processes that may be impacted by such a strategy requires vigilance and care during implementation. Hence, we recommend close monitoring of the resultant transgenic genotypes in multi-year, multi-location field trials. Copyright © 2013 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

Critical insight into the influence of the potential energy surface on fission dynamics

International Nuclear Information System (INIS)

Mazurek, K.; Schmitt, C.; Wieleczko, J. P.; Ademard, G.; Nadtochy, P. N.

2011-01-01

The present work is dedicated to a careful investigation of the influence of the potential energy surface on the fission process. The time evolution of nuclei at high excitation energy and angular momentum is studied by means of three-dimensional Langevin calculations performed for two different parametrizations of the macroscopic potential: the Finite Range Liquid Drop Model (FRLDM) and the Lublin-Strasbourg Drop (LSD) prescription. Depending on the mass of the system, the topology of the potential throughout the deformation space of interest in fission is observed to noticeably differ within these two approaches, due to the treatment of curvature effects. When utilized in the dynamical calculation as the driving potential, the FRLDM and LSD models yield similar results in the heavy-mass region, whereas the predictions can be strongly dependent on the Potential Energy Surface (PES) for medium-mass nuclei. In particular, the mass, charge, and total kinetic energy distributions of the fission fragments are found to be narrower with the LSD prescription. The influence of critical model parameters on our findings is carefully investigated. The present study sheds light on the experimental conditions and signatures well suited for constraining the parametrization of the macroscopic potential. Its implication regarding the interpretation of available experimental data is briefly discussed.

Effect of Tannic Acid on the zeta Potential, Sorption, and Surface Free Energy in the Process of Dyeing of Leacril with a Cationic Dye.

Science.gov (United States)

Espinosa-Jiménez; Giménez-Martín; Ontiveros-Ortega

1998-11-01

The behavior of the surface free energy in the process of dyeing Leacril pretreated with tannic acid and subsequently dyeing with the cationic dye Rhodamine B has been studied. Also the electrokinetic behavior of these systems has been analyzed by studying the zeta potential, which has been obtained by means of the streaming potential technique. Values more significative of the zeta potential of these systems have been obtained using the three models of capillaries existing in the literature. The qualitative behavior of the zeta potential is the same for the three models of capillaries tested in this paper. These models are those of Goring and Mason, Biefer and Mason, and Chang and Robertson. The zeta potential of the systems analyzed is negative in the range of concentration of the dye in the liquid phase from 10(-6) to ca. 10(-4) M of dye. In the range of low concentrations (from 10(-6) to ca. 10(-5) M of dye) the zeta potential of the system untreated Leacril/Rhodamine B increases in absolute value due to increasing hydrophobic attractions between both the hydrophobic chains of the dye and the Leacril fibers in aqueous media. In the system Leacril treated with tannic acid/Rhodamine B, this increase is also due to the presence of hydrogen bonding between the phenolic hydroxyl groups of the tannic acid and the sulfonate and sulfate end groups of Leacril fibers. For concentrations of dye between 10(-5) and 10(-4) M of dye in solution, the zeta potential decreases in absolute value due to the electrostatic attractions between the groups negatively charged in the fiber and the cation of the dye. The zeta potential changes its sign at the highest concentrations of dye used in this work. The adsorption of Rhodamine B onto both untreated Leacril and Leacril treated with tannic acid is favored by the increasing temperature of adsorption. The behavior of the components of the surface free energy obtained by the thin-layer wicking technique led us to consider that the

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields

Energy Technology Data Exchange (ETDEWEB)

Genenko, Yuri A., E-mail: genenko@mm.tu-darmstadt.de; Hirsch, Ofer [Technische Universität Darmstadt, Darmstadt (Germany); Erhart, Paul [Chalmers University of Technology, Gothenburg (Sweden)

2014-03-14

Nonlinear screening of electric depolarization fields, generated by a stripe domain structure in a ferroelectric grain of a polycrystalline material, is studied within a semiconductor model of ferroelectrics. It is shown that the maximum strength of local depolarization fields is rather determined by the electronic band gap than by the spontaneous polarization magnitude. Furthermore, field screening due to electronic band bending and due to presence of intrinsic defects leads to asymmetric space charge regions near the grain boundary, which produce an effective dipole layer at the surface of the grain. This results in the formation of a potential difference between the grain surface and its interior of the order of 1 V, which can be of either sign depending on defect transition levels and concentrations. Exemplary acceptor doping of BaTiO{sub 3} is shown to allow tuning of the said surface potential in the region between 0.1 and 1.3 V.

Directed transport by surface chemical potential gradients for enhancing analyte collection in nanoscale sensors.

Science.gov (United States)

Sitt, Amit; Hess, Henry

2015-05-13

Nanoscale detectors hold great promise for single molecule detection and the analysis of small volumes of dilute samples. However, the probability of an analyte reaching the nanosensor in a dilute solution is extremely low due to the sensor's small size. Here, we examine the use of a chemical potential gradient along a surface to accelerate analyte capture by nanoscale sensors. Utilizing a simple model for transport induced by surface binding energy gradients, we study the effect of the gradient on the efficiency of collecting nanoparticles and single and double stranded DNA. The results indicate that chemical potential gradients along a surface can lead to an acceleration of analyte capture by several orders of magnitude compared to direct collection from the solution. The improvement in collection is limited to a relatively narrow window of gradient slopes, and its extent strongly depends on the size of the gradient patch. Our model allows the optimization of gradient layouts and sheds light on the fundamental characteristics of chemical potential gradient induced transport.

Evaluation of Surface Water Harvesting Potential in Aq Emam Watershed System in the Golestan Province

Directory of Open Access Journals (Sweden)

s. nazaryan

2016-02-01

Full Text Available Introduction : Given its low and sparse precipitation both in spatial and temporal scales, Iran is nestled in an arid and semiarid part of the world. On the other hand, because of population growth, urbanization and the development of agriculture and industry sector is frequently encountered with increasing water demand. The increasing trend of water demand will widen the gap between water supply and demand in the future. This, in turn, necessitates urgent attention to the fundamentals of economic planning and allocation of water resources. Considering the limited resources and the declining water table and salinization of groundwater, especially in semi-arid areas forces us to exploit surface waters. When we evaluate the various methods of collecting rainwater, surface water that is the outcome of rainfall-runoff responses in a basin, is found to be a potential source of water and it can be useful to meet some of our water demand if managed properly. Water shortages in arid areas are critical, serious and persistent. Thus, water harvesting is an effective and economic goal. The most important step in the implementation of rain water harvesting systems is proper site selection that could cause significant savings in time and cost. In this study the potential of surface waters in the Aq Emam catchment in the east Golestan province was evaluated. The purpose of this study is to provide a framework for locating areas with water harvesting potential. Materials and Methods: For spatial evaluation of potential runoff, first, the amount of runoff is calculated using curve number and runoff potential maps were prepared with three classes: namely, the potential for low, medium and high levels. Finally, to identify suitable areas for rain water harvesting, rainfall maps, soil texture, slope and land use were weighted and multiplied based on their importance in order to determine the appropriate areas to collect runoff Results and Discussion : The results

Biofilm formation by Listeria monocytogenes on stainless steel surface and biotransfer potential

OpenAIRE

Oliveira,Maíra Maciel Mattos de; Brugnera,Danilo Florisvaldo; Alves,Eduardo; Piccoli,Roberta Hilsdorf

2010-01-01

An experimental model was proposed to study biofilm formation by Listeria monocytogenes ATCC 19117 on AISI 304 (#4) stainless steel surface and biotransfer potential during this process. In this model, biofilm formation was conducted on the surface of stainless steel coupons, set on a stainless steel base with 4 divisions, each one supporting 21 coupons. Trypic Soy Broth was used as bacterial growth substrate, with incubation at 37 ?C and stirring of 50 rpm. The number of adhered cells was de...

Beyond Massive MIMO: The Potential of Positioning With Large Intelligent Surfaces

Science.gov (United States)

Hu, Sha; Rusek, Fredrik; Edfors, Ove

2018-04-01

We consider the potential for positioning with a system where antenna arrays are deployed as a large intelligent surface (LIS), which is a newly proposed concept beyond massive-MIMO where future man-made structures are electronically active with integrated electronics and wireless communication making the entire environment \\lq\\lq{}intelligent\\rq\\rq{}. In a first step, we derive Fisher-information and Cram\\'{e}r-Rao lower bounds (CRLBs) in closed-form for positioning a terminal located perpendicular to the center of the LIS, whose location we refer to as being on the central perpendicular line (CPL) of the LIS. For a terminal that is not on the CPL, closed-form expressions of the Fisher-information and CRLB seem out of reach, and we alternatively find approximations of them which are shown to be accurate. Under mild conditions, we show that the CRLB for all three Cartesian dimensions ($x$, $y$ and $z$) decreases quadratically in the surface-area of the LIS, except for a terminal exactly on the CPL where the CRLB for the $z$-dimension (distance from the LIS) decreases linearly in the same. In a second step, we analyze the CRLB for positioning when there is an unknown phase $\\varphi$ presented in the analog circuits of the LIS. We then show that the CRLBs are dramatically increased for all three dimensions but decrease in the third-order of the surface-area. Moreover, with an infinitely large LIS the CRLB for the $z$-dimension with an unknown $\\varphi$ is 6 dB higher than the case without phase uncertainty, and the CRLB for estimating $\\varphi$ converges to a constant that is independent of the wavelength $\\lambda$. At last, we extensively discuss the impact of centralized and distributed deployments of LIS, and show that a distributed deployment of LIS can enlarge the coverage for terminal-positioning and improve the overall positioning performance.

Surface potential on gold nanodisc arrays fabricated on silicon under light irradiation

Science.gov (United States)

Ezaki, Tomotarou; Matsutani, Akihiro; Nishioka, Kunio; Shoji, Dai; Sato, Mina; Okamoto, Takayuki; Isobe, Toshihiro; Nakajima, Akira; Matsushita, Sachiko

2018-06-01

This paper proposes Kelvin probe force microscopy (KFM) as a new measurement method of plasmon phenomenon. The surface potential of two arrays, namely, a monomeric array and a tetrameric array, of gold nanodiscs (600 nm diameter) on a silicon substrate fabricated by electron beam lithography was investigated by KFM with the view point of irradiation light wavelength change. In terms of the value of the surface potential, contrasting behaviour, a negative shift in the monomeric disc array and a positive shift in the tetrameric disc array, was observed by light irradiation. This interesting behaviour is thought to be related to a difference in localised plasmons caused by the disc arrangement and was investigated from various viewpoints, including Rayleigh anomalies. Finally, this paper reveals that KFM is powerful not only to investigate the plasmonic behaviour but also to predict the electron transportation.

Increasing persistent haze in Beijing: potential impacts of weakening East Asian winter monsoons associated with northwestern Pacific sea surface temperature trends

Directory of Open Access Journals (Sweden)

L. Pei

2018-03-01

Full Text Available Over the past decades, Beijing, the capital city of China, has encountered increasingly frequent persistent haze events (PHE. While the increased pollutant emissions are considered as the most important reason, changes in regional atmospheric circulations associated with large-scale climate warming also play a role. In this study, we find a significant positive trend of PHE in Beijing for the winters from 1980 to 2016 based on updated daily observations. This trend is closely related to an increasing frequency of extreme anomalous southerly episodes in North China, a weakened East Asian trough in the mid-troposphere and a northward shift of the East Asian jet stream in the upper troposphere. These conditions together depict a weakened East Asian winter monsoon (EAWM system, which is then found to be associated with an anomalous warm, high-pressure system in the middle–lower troposphere over the northwestern Pacific. A practical EAWM index is defined as the seasonal meridional wind anomaly at 850 hPa in winter over North China. Over the period 1900–2016, this EAWM index is positively correlated with the sea surface temperature anomalies over the northwestern Pacific, which indicates a wavy positive trend, with an enhanced positive phase since the mid-1980s. Our results suggest an observation-based mechanism linking the increase in PHE in Beijing with large-scale climatic warming through changes in the typical regional atmospheric circulation.

Increasing potential for intense tropical and subtropical thunderstorms under global warming.

Science.gov (United States)

Singh, Martin S; Kuang, Zhiming; Maloney, Eric D; Hannah, Walter M; Wolding, Brandon O

2017-10-31

Intense thunderstorms produce rapid cloud updrafts and may be associated with a range of destructive weather events. An important ingredient in measures of the potential for intense thunderstorms is the convective available potential energy (CAPE). Climate models project increases in summertime mean CAPE in the tropics and subtropics in response to global warming, but the physical mechanisms responsible for such increases and the implications for future thunderstorm activity remain uncertain. Here, we show that high percentiles of the CAPE distribution (CAPE extremes) also increase robustly with warming across the tropics and subtropics in an ensemble of state-of-the-art climate models, implying strong increases in the frequency of occurrence of environments conducive to intense thunderstorms in future climate projections. The increase in CAPE extremes is consistent with a recently proposed theoretical model in which CAPE depends on the influence of convective entrainment on the tropospheric lapse rate, and we demonstrate the importance of this influence for simulated CAPE extremes using a climate model in which the convective entrainment rate is varied. We further show that the theoretical model is able to account for the climatological relationship between CAPE and a measure of lower-tropospheric humidity in simulations and in observations. Our results provide a physical basis on which to understand projected future increases in intense thunderstorm potential, and they suggest that an important mechanism that contributes to such increases may be present in Earth's atmosphere. Published under the PNAS license.

Quantum Nuclear Extension of Electron Nuclear Dynamics on Folded Effective-Potential Surfaces

DEFF Research Database (Denmark)

Hall, B.; Deumens, E.; Ohrn, Y.

2014-01-01

A perennial problem in quantum scattering calculations is accurate theoretical treatment of low energy collisions. We propose a method of extracting a folded, nonadiabatic, effective potential energy surface from electron nuclear dynamics (END) trajectories; we then perform nuclear wave packet...

The potentials of ICT application to increased relevance and ...

African Journals Online (AJOL)

The potentials of ICT application to increased relevance and sustainability of University Library Services in Nigeria. ... in Kenneth Dike library, University of Ibadan and University of Lagos Libraries and library search of recent literature on ICT application and marketing of ICT based services in Nigerian University libraries.

Self-Consistent Approach to Global Charge Neutrality in Electrokinetics: A Surface Potential Trap Model

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Li Wan

2014-03-01

Full Text Available In this work, we treat the Poisson-Nernst-Planck (PNP equations as the basis for a consistent framework of the electrokinetic effects. The static limit of the PNP equations is shown to be the charge-conserving Poisson-Boltzmann (CCPB equation, with guaranteed charge neutrality within the computational domain. We propose a surface potential trap model that attributes an energy cost to the interfacial charge dissociation. In conjunction with the CCPB, the surface potential trap can cause a surface-specific adsorbed charge layer σ. By defining a chemical potential μ that arises from the charge neutrality constraint, a reformulated CCPB can be reduced to the form of the Poisson-Boltzmann equation, whose prediction of the Debye screening layer profile is in excellent agreement with that of the Poisson-Boltzmann equation when the channel width is much larger than the Debye length. However, important differences emerge when the channel width is small, so the Debye screening layers from the opposite sides of the channel overlap with each other. In particular, the theory automatically yields a variation of σ that is generally known as the “charge regulation” behavior, attendant with predictions of force variation as a function of nanoscale separation between two charged surfaces that are in good agreement with the experiments, with no adjustable or additional parameters. We give a generalized definition of the ζ potential that reflects the strength of the electrokinetic effect; its variations with the concentration of surface-specific and surface-nonspecific salt ions are shown to be in good agreement with the experiments. To delineate the behavior of the electro-osmotic (EO effect, the coupled PNP and Navier-Stokes equations are solved numerically under an applied electric field tangential to the fluid-solid interface. The EO effect is shown to exhibit an intrinsic time dependence that is noninertial in its origin. Under a step-function applied

Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters.

Science.gov (United States)

Chaban, Vitaly V

2016-06-01

Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This dataset represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden-Fletcher-Goldfarb-Shanno algorithm and basin hopping scheme to navigate a potential energy surface. The Au20 nanocluster was used for calibration as its global minimum structure is well-known. Furthermore, Au18Ag2 and Au15Ag5 were simulated for illustration of the algorithm performance. The work shows encouraging results and, particularly, underlines proper accuracy of PM7 as applied to this type of heavy metal systems. The reported dataset motivates to use the benchmarked method for studying potential energy surfaces of manifold systems and locate their global-minimum atomistic configurations.

Conformational Explosion: Understanding the Complexity of the Para-Dialkylbenzene Potential Energy Surfaces

Science.gov (United States)

Mishra, Piyush; Hewett, Daniel M.; Zwier, Timothy S.

2017-06-01

This talk focuses on the single-conformation spectroscopy of small-chain para-dialkylbenzenes. This work builds on previous studies from our group on long-chain n-alkylbenzenes that identified the first folded structure in octylbenzene. The dialkylbenzenes are representative of a class of molecules that are common components of coal and aviation fuel and are known to be present in vehicle exhaust. We bring the molecules para-diethylbenzene, para-dipropylbenzene and para-dibutylbenzene into the gas phase and cool the molecules in a supersonic expansion. The jet-cooled molecules are then interrogated using laser-induced fluorescence excitation, fluorescence dip IR spectroscopy (FDIRS) and dispersed fluorescence. The LIF spectra in the S_{0}-S_{1} origin region show dramatic increases in the number of resolved transitions with increasing length of alkyl chains, reflecting an explosion in the number of unique low-energy conformations formed when two independent alkyl chains are present. Since the barriers to isomerization of the alkyl chain are similar in size, this results in an 'egg carton' shape to the potential energy surface. We use a combination of electronic frequency shift and alkyl CH stretch infrared spectra to generate a consistent set of conformational assignments.

UV laser-ablated surface textures as potential regulator of cellular response.

Science.gov (United States)

Chandra, Prafulla; Lai, Karen; Sung, Hak-Joon; Murthy, N Sanjeeva; Kohn, Joachim

2010-06-01

Textured surfaces obtained by UV laser ablation of poly(ethylene terephthalate) films were used to study the effect of shape and spacing of surface features on cellular response. Two distinct patterns, cones and ripples with spacing from 2 to 25 μm, were produced. Surface features with different shapes and spacings were produced by varying pulse repetition rate, laser fluence, and exposure time. The effects of the surface texture parameters, i.e., shape and spacing, on cell attachment, proliferation, and morphology of neonatal human dermal fibroblasts and mouse fibroblasts were studied. Cell attachment was the highest in the regions with cones at ∼4 μm spacing. As feature spacing increased, cell spreading decreased, and the fibroblasts became more circular, indicating a stress-mediated cell shrinkage. This study shows that UV laser ablation is a useful alternative to lithographic techniques to produce surface patterns for controlling cell attachment and growth on biomaterial surfaces.

Modification of transition's factor in the compact surface-potential-based MOSFET model

Directory of Open Access Journals (Sweden)

Kevkić Tijana

2016-01-01

Full Text Available The modification of an important transition's factor which enables continual behavior of the surface potential in entire useful range of MOSFET operation is presented. The various modifications have been made in order to obtain an accurate and computationally efficient compact MOSFET model. The best results have been achieved by introducing the generalized logistic function (GL in fitting of considered factor. The smoothness and speed of the transition of the surface potential from the depletion to the strong inversion region can be controlled in this way. The results of the explicit model with this GL functional form for transition's factor have been verified extensively with the numerical data. A great agreement was found for a wide range of substrate doping and oxide thickness. Moreover, the proposed approach can be also applied on the case where quantum mechanical effects play important role in inversion mode.

Increasing the reliability of the Olkiluoto surface and near-surface hydrological model

International Nuclear Information System (INIS)

Karvonen, T.

2009-05-01

the overburden during periods when supply (rainfall or snowmelt) to overburden is low but influence of water leaking to ONKALO disappears almost totally after rainy periods. Effect of ONKALO on pressure heads in the shallow bedrock drillholes is much more pronounced than in overburden tubes. However, the effect of ONKALO is almost totally reversible in all shallow bedrock drillholes when total inflow to ONKALO is at the present measured level (17-20 l/min or 25-30 m 3 /d). The results obtained from the surface hydrological model support the earlier geochemical and isotope measurements that there has been infiltration from the Korvensuo reservoir before the construction of ONKALO started. The computed results indicate that there has been at least a slight increase in estimated outflow rate from the Korvensuo reservoir after the construction of the ONKALO. (orig.)

Mining for diagnostic information in body surface potential maps: A comparison of feature selection techniques

Directory of Open Access Journals (Sweden)

McCullagh Paul J

2005-09-01

Full Text Available Abstract Background In body surface potential mapping, increased spatial sampling is used to allow more accurate detection of a cardiac abnormality. Although diagnostically superior to more conventional electrocardiographic techniques, the perceived complexity of the Body Surface Potential Map (BSPM acquisition process has prohibited its acceptance in clinical practice. For this reason there is an interest in striking a compromise between the minimum number of electrocardiographic recording sites required to sample the maximum electrocardiographic information. Methods In the current study, several techniques widely used in the domains of data mining and knowledge discovery have been employed to mine for diagnostic information in 192 lead BSPMs. In particular, the Single Variable Classifier (SVC based filter and Sequential Forward Selection (SFS based wrapper approaches to feature selection have been implemented and evaluated. Using a set of recordings from 116 subjects, the diagnostic ability of subsets of 3, 6, 9, 12, 24 and 32 electrocardiographic recording sites have been evaluated based on their ability to correctly asses the presence or absence of Myocardial Infarction (MI. Results It was observed that the wrapper approach, using sequential forward selection and a 5 nearest neighbour classifier, was capable of choosing a set of 24 recording sites that could correctly classify 82.8% of BSPMs. Although the filter method performed slightly less favourably, the performance was comparable with a classification accuracy of 79.3%. In addition, experiments were conducted to show how (a features chosen using the wrapper approach were specific to the classifier used in the selection model, and (b lead subsets chosen were not necessarily unique. Conclusion It was concluded that both the filter and wrapper approaches adopted were suitable for guiding the choice of recording sites useful for determining the presence of MI. It should be noted however

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

International Nuclear Information System (INIS)

Rekik, Najeh

2014-01-01

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

Contrasting optical properties of surface waters across the Fram Strait and its potential biological implications

DEFF Research Database (Denmark)

Pavlov, Alexey K.; Granskog, Mats A.; Stedmon, Colin A.

2015-01-01

radiation (PAR, 400-700nm), but does result in notable differences in ultraviolet (UV) light penetration, with higher attenuation in the EGC. Future changes in the Arctic Ocean system will likely affect EGC through diminishing sea-ice cover and potentially increasing CDOM export due to increase in river......Underwater light regime is controlled by distribution and optical properties of colored dissolved organic matter (CDOM) and particulate matter. The Fram Strait is a region where two contrasting water masses are found. Polar water in the East Greenland Current (EGC) and Atlantic water in the West...... Spitsbergen Current (WSC) differ with regards to temperature, salinity and optical properties. We present data on absorption properties of CDOM and particles across the Fram Strait (along 79° N), comparing Polar and Atlantic surface waters in September 2009 and 2010. CDOM absorption of Polar water in the EGC...

Potential-induced structural transitions of DL-homocysteine monolayers on Au(111) electrode surfaces

DEFF Research Database (Denmark)

Zhang, Jingdong; Demetriou, Anna; Welinder, Anne Christina

2005-01-01

Monolayers of homocysteine on Au(111)-surfaces have been investigated by voltammetry, in situ scanning tunnelling microscopy (STM) and subtractively normalised interfacial Fourier transform spectroscopy (SNIFTIRS). A pair of sharp voltammetric peaks build up in the potential range 0 to -0.1 V (vs...... potentials at pH 7.7. The molecules pack into highly ordered domains around the peak potential. High-resolution in situ STM reveals a (root 3 x 5) R30 degrees lattice with three homocysteine molecules in each unit cell. The adlayer changes into disordered structures on either side of the peak potential...

Development of titanium alloys and surface treatments to increase the implants lifetime

Directory of Open Access Journals (Sweden)

Joan Lario-Femenía

2016-12-01

Full Text Available The population aging together with increase of life expectancy forces the development of new prosthesis which may present a higher useful life. The clinical success of implants is based on the osseointegration achievement. Therefore, metal implants must have a mechanical compatibility with the substituted bone, which is achieved through a combination of low elastic modulus, high flexural and fatigue strength. The improvement, in the short and long term, of the osseointegration depends on several factors, where the macroscopic design and dimensional, material and implant surface topography are of great importance. This article is focused on summarizing the advantages that present the titanium and its alloys to be used as biomaterials, and the development that they have suffered in recent decades to improve their biocompatibility. Consequently, the implants evolution has been recapitulated and summarized through three generations. In the recent years the interest on the surface treatments for metallic prostheses has been increased, the main objective is achieve a lasting integration between implant and bone tissue, in the shortest time possible. On this article various surface treatments currently used to modify the surface roughness or to obtain coatings are described it; it is worthy to mention the electrochemical oxidation with post-heat treated to modify the titanium oxide crystalline structure. After the literature review conducted for prepare this article, the ? titanium alloys, with a nanotubes surface of obtained by electrochemical oxidation and a subsequent step of heat treatment to obtain a crystalline structure are the future option to improve long term biocompatibility of titanium prostheses.

Potential energy surfaces for ion-molecule reactions. Intersection of the 3A2 and 2B1 surfaces of NH+2

International Nuclear Information System (INIS)

Bender, C.F.; Meadows, J.H.; Schaefer, H.F. III.

1976-04-01

A theoretical study of two of the low-lying NH 2 + potential energy surfaces was performed. The intersection and avoided intersection (for C/sub s/ geometries) of the lowest 3 A 2 and 3 B 1 surfaces allows a pathway by which the ground state of HH 2 + may be accessed without a potential barrier. The electronic structure calculations employed a double zeta plus polarization basis set, and correlation effects were taken into account using the newly developed Vector Method (VM). To test the validity of this basis, additional self-consistent-field studies were performed using a very large contracted gaussian basis N(13s 8p 3d/9s 6p 3d), H(6s 2p/4s 2p). The 3 A 2 surface, on which N + and H 2 may approach, has a surprising deep potential minimum, approximately 60 kcal/mole, occurring at r/sub e/(NH) approximately 1.26 A and theta/sub e/(HNH) approximately 43 0 . Electron correlation is responsible for about 15 kcal of this well depth, which appears fairly insensitive to extension of the basis set beyond the double zeta plus polarization level. The line of intersection (or seam) of the 3 A 2 and 3 B 1 surfaces is presented both numerically and pictorially. The minimum energy along this seam occurs at approximately 51 kcal below separated N + + H 2 . Thus for sufficiently low energies one expects N + - H 2 collisions to provide considerable ''complex formation.'' 3 figs, 1 table, 28 refs

Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters

Directory of Open Access Journals (Sweden)

Vitaly V. Chaban

2016-06-01

Full Text Available Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This dataset represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden–Fletcher–Goldfarb–Shanno algorithm and basin hopping scheme to navigate a potential energy surface. The Au20 nanocluster was used for calibration as its global minimum structure is well-known. Furthermore, Au18Ag2 and Au15Ag5 were simulated for illustration of the algorithm performance. The work shows encouraging results and, particularly, underlines proper accuracy of PM7 as applied to this type of heavy metal systems. The reported dataset motivates to use the benchmarked method for studying potential energy surfaces of manifold systems and locate their global-minimum atomistic configurations.

Significant increase of surface ozone at a rural site, north of eastern China

Directory of Open Access Journals (Sweden)

Z. Ma

2016-03-01

Full Text Available Ozone pollution in eastern China has become one of the top environmental issues. Quantifying the temporal trend of surface ozone helps to assess the impacts of the anthropogenic precursor reductions and the likely effects of emission control strategies implemented. In this paper, ozone data collected at the Shangdianzi (SDZ regional atmospheric background station from 2003 to 2015 are presented and analyzed to obtain the variation in the trend of surface ozone in the most polluted region of China, north of eastern China or the North China Plain. A modified Kolmogorov–Zurbenko (KZ filter method was performed on the maximum daily average 8 h (MDA8 concentrations of ozone to separate the contributions of different factors from the variation of surface ozone and remove the influence of meteorological fluctuations on surface ozone. Results reveal that the short-term, seasonal and long-term components of ozone account for 36.4, 57.6 and 2.2 % of the total variance, respectively. The long-term trend indicates that the MDA8 has undergone a significant increase in the period of 2003–2015, with an average rate of 1.13 ± 0.01 ppb year−1 (R2 = 0.92. It is found that meteorological factors did not significantly influence the long-term variation of ozone and the increase may be completely attributed to changes in emissions. Furthermore, there is no significant correlation between the long-term O3 and NO2 trends. This study suggests that emission changes in VOCs might have played a more important role in the observed increase of surface ozone at SDZ.

An evaluation of the utility and limitations of counting motor unit action potentials in the surface electromyogram

Science.gov (United States)

Zhou, Ping; Zev Rymer, William

2004-12-01

The number of motor unit action potentials (MUAPs) appearing in the surface electromyogram (EMG) signal is directly related to motor unit recruitment and firing rates and therefore offers potentially valuable information about the level of activation of the motoneuron pool. In this paper, based on morphological features of the surface MUAPs, we try to estimate the number of MUAPs present in the surface EMG by counting the negative peaks in the signal. Several signal processing procedures are applied to the surface EMG to facilitate this peak counting process. The MUAP number estimation performance by this approach is first illustrated using the surface EMG simulations. Then, by evaluating the peak counting results from the EMG records detected by a very selective surface electrode, at different contraction levels of the first dorsal interosseous (FDI) muscles, the utility and limitations of such direct peak counts for MUAP number estimation in surface EMG are further explored.

Exploring a potential energy surface by machine learning for characterizing atomic transport

Science.gov (United States)

Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

2018-03-01

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

Increased migration of monocytes in essential hypertension is associated with increased transient receptor potential channel canonical type 3 channels

DEFF Research Database (Denmark)

Zhao, Zhigang; Ni, Yinxing; Chen, Jing

2012-01-01

Increased transient receptor potential canonical type 3 (TRPC3) channels have been observed in patients with essential hypertension. In the present study we tested the hypothesis that increased monocyte migration is associated with increased TRPC3 expression. Monocyte migration assay was performe...

Which potentials have to be surface peaked to reproduce large angle proton scattering at high energy?

International Nuclear Information System (INIS)

Raynal, J.

1990-01-01

Corrections to the usual form factors of the optical potential are studied with a view to getting a better fit for proton elastic scattering at large angles on 40 Ca at 497 and 800 MeV. When a real surface form factor is added to the central potential in the Schrodinger formalism, the experimental data are as well reproduced as in the standard Dirac formalism. Coupling to the strong 3 - collective state gives a better fit. The use of surface corrections to the imaginary Dirac potential also gives improved results. A slightly better fit is obtained by coupling to the 3 - state with, at the same time, a weakening of these corrections. Further corrections to the potential do not give significant improvements

Brainstem auditory evoked potentials in healthy cats recorded with surface electrodes

Directory of Open Access Journals (Sweden)

Mihai Musteata

2013-01-01

Full Text Available The aim of this study was to evaluate the brainstem auditory evoked potentials of seven healthy cats, using surface electrodes. Latencies of waves I, III and V, and intervals I–III, I–V and III–V were recorded. Monaural and binaural stimulation of the cats were done with sounds ranging between 40 and 90 decibel Sound Pressure Level. All latencies were lower than those described in previous studies, where needle electrodes were used. In the case of binaural stimulation, latencies of waves III and V were greater compared to those obtained for monaural stimulation (P P > 0.05. Regardless of the sound intensity, the interwave latency was constant (P > 0.05. Interestingly, no differences were noticed for latencies of waves III and V when sound intensity was higher than 80dB SPL. This study completes the knowledge in the field of electrophysiology and shows that the brainstem auditory evoked potentials in cats using surface electrodes is a viable method to record the transmission of auditory information. That can be faithfully used in clinical practice, when small changes of latency values may be an objective factor in health status evaluation.

Pure and Oxidized Copper Materials as Potential Antimicrobial Surfaces for Spaceflight Activities

Science.gov (United States)

Hahn, C.; Hans, M.; Hein, C.; Mancinelli, R. L.; Mücklich, F.; Wirth, R.; Rettberg, P.; Hellweg, C. E.; Moeller, R.

2017-12-01

Microbial biofilms can lead to persistent infections and degrade a variety of materials, and they are notorious for their persistence and resistance to eradication. During long-duration space missions, microbial biofilms present a danger to crew health and spacecraft integrity. The use of antimicrobial surfaces provides an alternative strategy for inhibiting microbial growth and biofilm formation to conventional cleaning procedures and the use of disinfectants. Antimicrobial surfaces contain organic or inorganic compounds, such as antimicrobial peptides or copper and silver, that inhibit microbial growth. The efficacy of wetted oxidized copper layers and pure copper surfaces as antimicrobial agents was tested by applying cultures of Escherichia coli and Staphylococcus cohnii to these metallic surfaces. Stainless steel surfaces were used as non-inhibitory control surfaces. The production of reactive oxygen species and membrane damage increased rapidly within 1 h of exposure on pure copper surfaces, but the effect on cell survival was negligible even after 2 h of exposure. However, longer exposure times of up to 4 h led to a rapid decrease in cell survival, whereby the survival of cells was additionally dependent on the exposed cell density. Finally, the release of metal ions was determined to identify a possible correlation between copper ions in suspension and cell survival. These measurements indicated a steady increase of free copper ions, which were released indirectly by cells presumably through excreted complexing agents. These data indicate that the application of antimicrobial surfaces in spaceflight facilities could improve crew health and mitigate material damage caused by microbial contamination and biofilm formation. Furthermore, the results of this study indicate that cuprous oxide layers were superior to pure copper surfaces related to the antimicrobial effect and that cell density is a significant factor that influences the time dependence of

Computed potential energy surfaces for chemical reactions

Science.gov (United States)

Walch, Stephen P.

1988-01-01

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

LUNAR SURFACE AND DUST GRAIN POTENTIALS DURING THE EARTH’S MAGNETOSPHERE CROSSING

Energy Technology Data Exchange (ETDEWEB)

Vaverka, J.; Richterová, I.; Pavlu, J.; Šafránková, J.; Němeček, Z., E-mail: jana.safrankova@mff.cuni.cz [Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University in Prague, V Holešovičkách 2, 180 00 Prague (Czech Republic)

2016-07-10

Interaction between the lunar surface and the solar UV radiation and surrounding plasma environment leads to its charging by different processes like photoemission, collection of charged particles, or secondary electron emission (SEE). Whereas the photoemission depends only on the angle between the surface and direction to the Sun and varies only slowly, plasma parameters can change rapidly as the Moon orbits around the Earth. This paper presents numerical simulations of one Moon pass through the magnetospheric tail including the real plasma parameters measured by THEMIS as an input. The calculations are concentrated on different charges of the lunar surface itself and a dust grain lifted above this surface. Our estimations show that (1) the SEE leads to a positive charging of parts of the lunar surface even in the magnetosphere, where a high negative potential is expected; (2) the SEE is generally more important for isolated dust grains than for the lunar surface covered by these grains; and (3) the time constant of charging of dust grains depends on their diameter being of the order of hours for sub-micrometer grains. In view of these results, we discuss the conditions under which and the areas where a levitation of the lifted dust grains could be observed.

Potential energy surfaces for alkali plus noble gas pairs: a systematic comparison

Science.gov (United States)

Blank, L. Aaron; Kedziora, Gary S.; Weeks, David E.

2010-02-01

Optically Pumped Alkali Lasers (OPAL) involve interactions of alkali atoms with a buffer gas typically consisting of a noble gas together with C2H4. Line broadening mechanisms are of particular interest because they can be used to match a broad optical pumping source with relatively narrow alkali absorption spectra. To better understand the line broadening processes at work in OPAL systems we focus on the noble gas collisional partners. A matrix of potential energy surfaces (PES) has been generated at the multi-configurational self consistent field (MCSCF) level for M + Ng, where M=Li, Na, K, Rb, Cs and Ng=He, Ne, Ar. The PES include the X2Σ ground state surface and the A2II, B2Σ excited state surfaces. In addition to the MCSCF surfaces, PES for Li+He have been calculated at the multi-reference singles and doubles configuration interaction (MRSDCI) level with spin-orbit splitting effects included. These surfaces provide a way to check the qualitative applicability of the MCSCF calculations. They also exhibit the avoided crossing between the B2Σ and A2II1/2 surfaces that is partially responsible for collision induced relaxation from the 2P3/2 to the 2P1/2 atomic levels.

Measuring surface flow velocity with smartphones: potential for citizen observatories

Science.gov (United States)

Weijs, Steven V.; Chen, Zichong; Brauchli, Tristan; Huwald, Hendrik

2014-05-01

Stream flow velocity is an important variable for discharge estimation and research on sediment dynamics. Given the influence of the latter on rating curves (stage-discharge relations), and the relative scarcity of direct streamflow measurements, surface velocity measurements can offer important information for, e.g., flood warning, hydropower, and hydrological science and engineering in general. With the growing amount of sensing and computing power in the hands of more outdoorsy individuals, and the advances in image processing techniques, there is now a tremendous potential to obtain hydrologically relevant data from motivated citizens. This is the main focus of the interdisciplinary "WeSenseIt" project, a citizen observatory of water. In this subproject, we investigate the feasibility of stream flow surface velocity measurements from movie clips taken by (smartphone-) cameras. First results from movie-clip derived velocity information will be shown and compared to reference measurements.

Mapping the Diffusion Potential of a Reconstructed Au(111) Surface at Nanometer Scale with 2D Molecular Gas

International Nuclear Information System (INIS)

Yan Shi-Chao; Xie Nan; Gong Hui-Qi; Guo Yang; Shan Xin-Yan; Lu Xing-Hua; Sun Qian

2012-01-01

The adsorption and diffusion behaviors of benzene molecules on an Au(111) surface are investigated by low-temperature scanning tunneling microscopy. A herringbone surface reconstruction of the Au(111) surface is imaged with atomic resolution, and significantly different behaviors are observed for benzene molecules adsorbed on step edges and terraces. The electric field induced modification in the molecular diffusion potential is revealed with a 2D molecular gas model, and a new method is developed to map the diffusion potential over the reconstructed Au(111) surface at the nanometer scale. (condensed matter: structure, mechanical and thermal properties)

Substantial increase in acceleration potential of pyroelectric crystals

International Nuclear Information System (INIS)

Tornow, W.; Lynam, S. M.; Shafroth, S. M.

2010-01-01

We report on a substantial increase in the acceleration potential achieved with a LiTaO 3 pyroelectric crystal. With a single 2.5 cm diameter and 2.5 cm long z-cut crystal without electric field-enhancing nanotip we produced positive ion beams with maximal energies between 300 and 310 keV during the cooling phase when the crystal was exposed to 5 mTorr of deuterium gas. These values are about a factor of 2 larger than previously obtained with single pyroelectric crystals.

A Survey of the Potential Effects of Increasing UV-B Radiation on the Biosphere. Revision

National Research Council Canada - National Science Library

Martin, L

1998-01-01

..., and an increase in UV-B radiation at the surface of the Earth. An increase in UV-B on average would increase the incidence rate of non-melanoma skin cancer worldwide, with an unproved but likely increase in melanoma skin cancer...

Energy conservation potential of surface modification technologies

Energy Technology Data Exchange (ETDEWEB)

Le, H.K.; Horne, D.M.; Silberglitt, R.S.

1985-09-01

This report assesses the energy conservation impact of surface modification technologies on the metalworking industries. The energy conservation impact of surface modification technologies on the metalworking industries is assessed by estimating their friction and wear tribological sinks and the subsequent reduction in these sinks when surface modified tools are used. Ion implantation, coatings, and laser and electron beam surface modifications are considered.

Density-functional errors in ionization potential with increasing system size

Energy Technology Data Exchange (ETDEWEB)

Whittleton, Sarah R.; Sosa Vazquez, Xochitl A.; Isborn, Christine M., E-mail: cisborn@ucmerced.edu [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States); Johnson, Erin R., E-mail: erin.johnson@dal.ca [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States); Department of Chemistry, Dalhousie University, 6274 Coburg Road, Halifax, Nova Scotia B3H 4R2 (Canada)

2015-05-14

This work investigates the effects of molecular size on the accuracy of density-functional ionization potentials for a set of 28 hydrocarbons, including series of alkanes, alkenes, and oligoacenes. As the system size increases, delocalization error introduces a systematic underestimation of the ionization potential, which is rationalized by considering the fractional-charge behavior of the electronic energies. The computation of the ionization potential with many density-functional approximations is not size-extensive due to excessive delocalization of the incipient positive charge. While inclusion of exact exchange reduces the observed errors, system-specific tuning of long-range corrected functionals does not generally improve accuracy. These results emphasize that good performance of a functional for small molecules is not necessarily transferable to larger systems.

Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods

Science.gov (United States)

Schröder, Markus; Meyer, Hans-Dieter

2017-08-01

We propose a Monte Carlo method, "Monte Carlo Potfit," for transforming high-dimensional potential energy surfaces evaluated on discrete grid points into a sum-of-products form, more precisely into a Tucker form. To this end we use a variational ansatz in which we replace numerically exact integrals with Monte Carlo integrals. This largely reduces the numerical cost by avoiding the evaluation of the potential on all grid points and allows a treatment of surfaces up to 15-18 degrees of freedom. We furthermore show that the error made with this ansatz can be controlled and vanishes in certain limits. We present calculations on the potential of HFCO to demonstrate the features of the algorithm. To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form and calculated the ground and lowest 26 vibrationally excited states of the Zundel cation with the multi-configuration time-dependent Hartree method.

The interaction of MnH(X 7Sigma+) with He: ab initio potential energy surface and bound states.

Science.gov (United States)

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-07

The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.

The interaction of MnH(X 7Σ+) with He: Ab initio potential energy surface and bound states

Science.gov (United States)

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-01

The potential energy surface of the ground state of the He-MnH(X Σ7+) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the H3e-MnH and H4e-MnH complexes.

Surface potential distribution and airflow performance of different air-exposed electrode plasma actuators at different alternating current/direct current voltages

Energy Technology Data Exchange (ETDEWEB)

Yang, Liang; Yan, Hui-Jie; Qi, Xiao-Hua; Hua, Yue; Ren, Chun-Sheng, E-mail: rchsh@dlut.edu.cn [School of Physics and Optoelectronic Technology, Key laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116023 (China)

2015-04-15

Asymmetric surface dielectric barrier discharge (SDBD) plasma actuators have been intensely studied for a number of years due to their potential applications for aerodynamic control. In this paper, four types of actuators with different configurations of exposed electrode are proposed. The SDBD actuators investigated are driven by dual-power supply, referred to as a fixed AC high voltage and an adjustable DC bias. The effects of the electrode structures on the dielectric surface potential distribution, the electric wind velocity, and the mean thrust production are studied, and the dominative factors of airflow acceleration behavior are revealed. The results have shown that the actions of the SDBD actuator are mainly dependent on the geometry of the exposed electrode. Besides, the surface potential distribution can effectively affect the airflow acceleration behavior. With the application of an appropriate additional DC bias, the surface potential will be modified. As a result, the performance of the electric wind produced by a single SDBD can be significantly improved. In addition, the work also illustrates that the actuators with more negative surface potential present better mechanical performance.

Surface potential distribution and airflow performance of different air-exposed electrode plasma actuators at different alternating current/direct current voltages

International Nuclear Information System (INIS)

Yang, Liang; Yan, Hui-Jie; Qi, Xiao-Hua; Hua, Yue; Ren, Chun-Sheng

2015-01-01

Asymmetric surface dielectric barrier discharge (SDBD) plasma actuators have been intensely studied for a number of years due to their potential applications for aerodynamic control. In this paper, four types of actuators with different configurations of exposed electrode are proposed. The SDBD actuators investigated are driven by dual-power supply, referred to as a fixed AC high voltage and an adjustable DC bias. The effects of the electrode structures on the dielectric surface potential distribution, the electric wind velocity, and the mean thrust production are studied, and the dominative factors of airflow acceleration behavior are revealed. The results have shown that the actions of the SDBD actuator are mainly dependent on the geometry of the exposed electrode. Besides, the surface potential distribution can effectively affect the airflow acceleration behavior. With the application of an appropriate additional DC bias, the surface potential will be modified. As a result, the performance of the electric wind produced by a single SDBD can be significantly improved. In addition, the work also illustrates that the actuators with more negative surface potential present better mechanical performance

A System Model of Increasing the Investment Potential of Technologically Unrelated Sectors

Directory of Open Access Journals (Sweden)

Melnyk Alexander G.

2016-02-01

Full Text Available The article presents a theoretical substantiation and the progress of practical application of the method for evaluating lagged effects of increasing the investment potential of interaction between industries in meso-level innovation systems on the example of the high-tech sector of Ukraine. The interaction data are considered in terms of their formation in such technologically unrelated sectors as the industrial sector and sector of education and sciences. It has been determined that the analytical basis to form the models of increasing the investment potential in innovation systems of meso-level should be presented by a comprehensive integrated assessment of all sectors involved in the reproduction process including technologically unrelated sectors of highly structured innovative systems. There has been proposed a system model of increasing the investment potential of the high-tech sector taking into account the optimization and synergy effects for system decisions concerning technologically unrelated sectors in economic systems of innovation type of reproduction.

Urbanization increased metal levels in lake surface sediment and catchment topsoil of waterscape parks

Energy Technology Data Exchange (ETDEWEB)

Li, Hong-Bo [Key Laboratory of Urban Environment and Health, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen 361021 (China); Graduate University of Chinese Academy of Sciences, Beijing 100049 (China); Yu, Shen, E-mail: syu@iue.ac.cn [Key Laboratory of Urban Environment and Health, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen 361021 (China); Li, Gui-Lin [Key Laboratory of Urban Environment and Health, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen 361021 (China); Liu, Yi; Yu, Guang-Bin [Key Laboratory of Urban Environment and Health, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen 361021 (China); Graduate University of Chinese Academy of Sciences, Beijing 100049 (China); Deng, Hong [Department of Environmental Sciences, Tiantong National Station of Forest Ecosystem, Key Laboratory of Urbanization and Ecological Restoration, East China Normal University, Shanghai 200062 (China); Wu, Sheng-Chun [State Key Laboratory in Marine Pollution, Biology and Chemistry Department, City University of Hong Kong, Hong Kong (China); Wong, Ming-Hung [Croucher Institute for Environmental Sciences, Hong Kong Baptist University, Hong Kong (China)

2012-08-15

Lake surface sediment is mainly derived from topsoil in its catchment. We hypothesized that distribution of anthropogenic metals would be homogenous in lake surface sediment and the lake's catchment topsoil. Anthropogenic metal distributions (cadmium (Cd), copper (Cu), lead (Pb), and zinc (Zn)) in fourteen waterscape parks were investigated in surface sediments and catchment topsoils and possible source homogeneity was tested using stable Pb isotopic ratio analysis. The parks were located along an urbanization gradient consisting of suburban (SU), developing urban (DIU), developed urban (DDU), and central urban core (CUC) areas in Shanghai, China. Results indicated that surface lake sediments and catchment topsoils in the CUC parks were highly contaminated by the investigated anthropogenic metals. Total metal contents in surface sediment and topsoil gradually increased along the urbanization gradient from the SU to CUC areas. Generally, the surface sediments had greater total metal contents than their catchment topsoils. These results suggest that urbanization drives the anthropogenic metal enrichment in both surface sediment and its catchment topsoil in the waterscape parks. Soil fine particles (< 63 {mu}m) and surface sediments had similar enrichment ratios of metals, suggesting that surface runoff might act as a carrier for metals transporting from catchment to lake. Stable Pb isotope ratio analysis revealed that the major anthropogenic Pb source in surface sediment was coal combustion as in the catchment topsoil. Urbanization also correlated with chemical fractionation of metals in both surface sediment and catchment topsoil. From the SU to the CUC parks, amounts of labile metal fractions increased while the residual fraction of those metals remained rather constant. In short, urbanization in Shanghai drives anthropogenic metal distribution in environmental matrices and the sources were homogenous. -- Highlights: Black-Right-Pointing-Pointer Obvious

Urbanization increased metal levels in lake surface sediment and catchment topsoil of waterscape parks

International Nuclear Information System (INIS)

Li, Hong-Bo; Yu, Shen; Li, Gui-Lin; Liu, Yi; Yu, Guang-Bin; Deng, Hong; Wu, Sheng-Chun; Wong, Ming-Hung

2012-01-01

Lake surface sediment is mainly derived from topsoil in its catchment. We hypothesized that distribution of anthropogenic metals would be homogenous in lake surface sediment and the lake's catchment topsoil. Anthropogenic metal distributions (cadmium (Cd), copper (Cu), lead (Pb), and zinc (Zn)) in fourteen waterscape parks were investigated in surface sediments and catchment topsoils and possible source homogeneity was tested using stable Pb isotopic ratio analysis. The parks were located along an urbanization gradient consisting of suburban (SU), developing urban (DIU), developed urban (DDU), and central urban core (CUC) areas in Shanghai, China. Results indicated that surface lake sediments and catchment topsoils in the CUC parks were highly contaminated by the investigated anthropogenic metals. Total metal contents in surface sediment and topsoil gradually increased along the urbanization gradient from the SU to CUC areas. Generally, the surface sediments had greater total metal contents than their catchment topsoils. These results suggest that urbanization drives the anthropogenic metal enrichment in both surface sediment and its catchment topsoil in the waterscape parks. Soil fine particles (< 63 μm) and surface sediments had similar enrichment ratios of metals, suggesting that surface runoff might act as a carrier for metals transporting from catchment to lake. Stable Pb isotope ratio analysis revealed that the major anthropogenic Pb source in surface sediment was coal combustion as in the catchment topsoil. Urbanization also correlated with chemical fractionation of metals in both surface sediment and catchment topsoil. From the SU to the CUC parks, amounts of labile metal fractions increased while the residual fraction of those metals remained rather constant. In short, urbanization in Shanghai drives anthropogenic metal distribution in environmental matrices and the sources were homogenous. -- Highlights: ► Obvious urbanization effect on metal

Effects of microwave electric fields on the translational diffusion of dipolar molecules in surface potential: A simulation study

Science.gov (United States)

Kapranov, Sergey V.; Kouzaev, Guennadi A.

2018-01-01

Variations of effective diffusion coefficient of polar molecules exposed to microwave electric fields in a surface potential are studied by solving coupled stochastic differential equations of motion with a deterministic component of the surface force. Being an essential tool for the simulation interpretation, a theoretical approach to effective diffusion in surface potential is first developed. The effective diffusion coefficient is represented as the product of the normal diffusion coefficient and potential-dependent correction function, whose temperature dependence is close to the Arrhenius form. The analytically found zero-diffusion condition defines the state of thermal equilibrium at the surface. The diffusion of a water-like dipole molecule in the potential of graphite surface is simulated in the field-free conditions and in the presence of the alternating electric fields of various magnitude intensities and frequencies. Temperature dependence of the correction function exhibits field-induced variations of the effective Lennard-Jones energy parameter. It demonstrates maximum departure from the zero-field value at certain frequencies and intensities, which is associated with variations in the rotational dynamics. A concept of the amplitude-frequency resonance put forward to interpret the simulation results is explained using a heuristic reasoning and is corroborated by semi-quantitative considerations in terms of the Dissado-Hill cluster theory of dielectric relaxation.

Electronic tunneling through a potential barrier on the surface of a topological insulator

Science.gov (United States)

Zhou, Benliang; Zhou, Benhu; Zhou, Guanghui

2016-12-01

We investigate the tunneling transport for electrons on the surface of a topological insulator (TI) through an electrostatic potential barrier. By using the Dirac equation with the continuity conditions for all segments of wave functions at the interfaces between regions inside and outside the barrier, we calculate analytically the transmission probability and conductance for the system. It is demonstrated that, the Klein paradox can also been observed in the system same as in graphene system. Interestingly, the conductance reaches the minimum value when the incident electron energy is equal to the barrier strength. Moreover, with increasing barrier width, the conductance turns up some tunneling oscillation peaks, and larger barrier strength can cause lower conductance, shorter period but larger oscillation amplitude. The oscillation amplitude decreases as the barrier width increases, which is similar as that of the system consisting of the compressive uniaxial strain applied on a TI, but somewhat different from that of graphene system where the oscillation amplitude is a constant. The findings here imply that an electrostatic barrier can greatly influence the electron tunneling transport of the system, and may provide a new way to realize directional filtering of electrons.

Forces on nuclei moving on autoionizing molecular potential energy surfaces.

Science.gov (United States)

Moiseyev, Nimrod

2017-01-14

Autoionization of molecular systems occurs in diatomic molecules and in small biochemical systems. Quantum chemistry packages enable calculation of complex potential energy surfaces (CPESs). The imaginary part of the CPES is associated with the autoionization decay rate, which is a function of the molecular structure. Molecular dynamics simulations, within the framework of the Born-Oppenheimer approximation, require the definition of a force field. The ability to calculate the forces on the nuclei in bio-systems when autoionization takes place seems to rely on an understanding of radiative damages in RNA and DNA arising from the release of slow moving electrons which have long de Broglie wavelengths. This work addresses calculation of the real forces on the nuclei moving on the CPES. By using the transformation of the time-dependent Schrödinger equation, previously used by Madelung, we proved that the classical forces on nuclei moving on the CPES correlated with the gradient of the real part of the CPES. It was proved that the force on the nuclei of the metastable molecules is time independent although the probability to detect metastable molecules exponentially decays. The classical force is obtained from the transformed Schrödinger equation when ℏ=0 and the Schrödinger equation is reduced to the classical (Newtonian) equations of motion. The forces on the nuclei regardless on what potential energy surface they move (parent CPES or product real PESs) vary in time due to the autoionization process.

Phonon-mediated decay of an atom in a surface-induced potential

International Nuclear Information System (INIS)

Kien, Fam Le; Hakuta, K.; Dutta Gupta, S.

2007-01-01

We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye model, we derive compact expressions for the rates for both upward and downward transitions. Numerical calculations for the transition rates are performed for a deep silica-induced potential allowing for a large number of bound levels as well as free states of a cesium atom. The total absorption rate is shown to be determined mainly by the bound-to-bound transitions for deep bound levels and by bound-to-free transitions for shallow bound levels. Moreover, the phonon emission and absorption processes can be orders of magnitude larger for deep bound levels as compared to the shallow bound ones. We also study various types of transitions from free states. We show that, for thermal atomic cesium with a temperature in the range from 100 μK to 400 μK in the vicinity of a silica surface with a temperature of 300 K, the adsorption (free-to-bound decay) rate is about two times larger than the heating (free-to-free upward decay) rate, while the cooling (free-to-free downward decay) rate is negligible

A new analytical potential energy surface for the adsorption systemk CO/Cu(100)

NARCIS (Netherlands)

Marquardt, R.; Cuvelier, F.; Olsen, R.A.; Baerends, E.J.; Tremblay, J.C.; Saalfrank, P.

2010-01-01

Electronic structure data and analytical representations of the potential energy surface for the adsorption of carbon monoxide on a crystalline copper Cu(100) substrate are reviewed. It is found that a previously published and widely used analytical hypersurface for this process [J. C. Tully, M.

Surface modification of zinc oxide nanorods for potential applications in organic materials

International Nuclear Information System (INIS)

Zhang Lei; Zhong Min; Ge Hongliang

2011-01-01

A facile and simple modification method towards changing surface property of ZnO nanorods from a hydrophilic one to a hydrophobic one have been developed by refluxing precursor in three-necked flask. Comparing with the other modifiers discussed in the paper, NDZ-311w titanate coupling agent was selected as the best one not only because of the good lipophilic modification effect, but also for its multifunctional groups could play a crucial part in further composite with organic materials. Moreover, transmission electron microscopy (TEM), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR), respectively, were used to evaluate the morphology, structure and combinative way before and after surface modification. The TEM result showed, after modifying process, there was a thin layer capping on the surface of ZnO nanorods which could be considered as NDZ-311w titanate coupling agent. Through the structure analysis by XRD, it was found that the surface modification had not substantially altered crystalline structure. Besides, the FT-IR test proved that NDZ-311w titanate coupling agent was rather covalently bonded to the surface of ZnO nanorods than physically capping. More practically speaking, the NDZ-311w titanate coupling agent modified ZnO nanorods have much more potential applications in organic materials than unmodified ones.

Methods for increasing the biogas potential from the recalcitrant organic matter contained in manure

DEFF Research Database (Denmark)

Ahring, Birgitte Kiær; Angelidaki, Irini

1998-01-01

The biogas potential of manure could be significantly increased by treatment of the recalcitrant organic matter (biofibers) contained in the manure. Several treatment methods were tested. Mechanical maceration resulted in an average increase of the biogas potential of approx. 17% as shown...

TMS-induced cortical potentiation during wakefulness locally increases slow wave activity during sleep.

Directory of Open Access Journals (Sweden)

Reto Huber

2007-03-01

Full Text Available Sleep slow wave activity (SWA is thought to reflect sleep need, increasing in proportion to the length of prior wakefulness and decreasing during sleep. However, the process responsible for SWA regulation is not known. We showed recently that SWA increases locally after a learning task involving a circumscribed brain region, suggesting that SWA may reflect plastic changes triggered by learning.To test this hypothesis directly, we used transcranial magnetic stimulation (TMS in conjunction with high-density EEG in humans. We show that 5-Hz TMS applied to motor cortex induces a localized potentiation of TMS-evoked cortical EEG responses. We then show that, in the sleep episode following 5-Hz TMS, SWA increases markedly (+39.1+/-17.4%, p<0.01, n = 10. Electrode coregistration with magnetic resonance images localized the increase in SWA to the same premotor site as the maximum TMS-induced potentiation during wakefulness. Moreover, the magnitude of potentiation during wakefulness predicts the local increase in SWA during sleep.These results provide direct evidence for a link between plastic changes and the local regulation of sleep need.

Surface chemistry dependent immunostimulative potential of porous silicon nanoplatforms.

Science.gov (United States)

Shahbazi, Mohammad-Ali; Fernández, Tahia D; Mäkilä, Ermei M; Le Guével, Xavier; Mayorga, Cristobalina; Kaasalainen, Martti H; Salonen, Jarno J; Hirvonen, Jouni T; Santos, Hélder A

2014-11-01

Nanoparticles (NPs) have been suggested for immunotherapy applications in order to optimize the delivery of immuno-stimulative or -suppressive molecules. However, low attention towards the impact of the NPs' physicochemical properties has presented a major hurdle for developing efficient immunotherapeutic agents. Here, the effects of porous silicon (PSi) NPs with different surface chemistries were evaluated on human monocyte-derived dendritic cells (MDDCs) and lymphocytes in order to highlight the importance of the NPs selection in immuno-stimulative or -suppressive treatment. Although all the PSi NPs showed high biocompatibility, only thermally oxidized PSi (TOPSi) and thermally hydrocarbonized PSi (THCPSi) NPs were able to induce very high rate of immunoactivation by enhancing the expression of surface co-stimulatory markers of the MDDCs (CD80, CD83, CD86, and HLA-DR), inducing T-cell proliferation, and also the secretion of interleukins (IL-1β, IL-4, IL-6, IL-10, IL-12, IFN-γ, and TNF-α). These results indicated a balanced increase in the secretion of Th1, Th2, and Treg cytokines. Moreover, undecylenic acid functionalized THCPSi, as well as poly(methyl vinyl ether-alt-maleic acid) conjugated to (3-aminopropyl)triethoxysilane functionalized thermally carbonized PSi and polyethyleneimine conjugated undecylenic acid functionalized THCPSi NPs showed moderate immunoactivation due to the mild increase in the above-mentioned markers. By contrast, thermally carbonized PSi (TCPSi) and (3-aminopropyl)triethoxysilane functionalized TCPSi NPs did not induce any immunological responses, suggesting that their application could be in the delivery of immunosuppressive molecules. Overall, our findings suggest all the NPs containing more nitrogen or oxygen on the outermost backbone layer have lower immunostimulatory effect than NPs with higher C-H structures on the surface. Copyright © 2014 Elsevier Ltd. All rights reserved.

Stair-Step Particle Flux Spectra on the Lunar Surface: Evidence for Nonmonotonic Potentials?

Science.gov (United States)

Collier, Michael R.; Newheart, Anastasia; Poppe, Andrew R.; Hills, H. Kent; Farrell, William M.

2016-01-01

We present examples of unusual "stair-step" differential flux spectra observed by the Apollo 14 Suprathermal Ion Detector Experiment on the lunar dayside surface in Earth's magnetotail. These spectra exhibit a relatively constant differential flux below some cutoff energy and then drop off precipitously, by about an order of magnitude or more, at higher energies. We propose that these spectra result from photoions accelerated on the lunar dayside by nonmonotonic potentials (i.e.,potentials that do not decay to zero monotonically) and present a model for the expected differential flux. The energy of the cutoff and the magnitude of the differential flux are related to the properties of the local space environment and are consistent with the observed flux spectra. If this interpretation is correct, these surface-based ion observations provide a unique perspective that both complements and enhances the conclusions obtained by remote-sensing orbiter observations on the Moon's exospheric and electrostatic properties.

Nano surface engineering of Mn 2 O 3 for potential light-harvesting application

KAUST Repository

Kar, Prasenjit; Sardar, Samim; Ghosh, Srabanti; Parida, Manas R.; Liu, Bo; Mohammed, Omar F.; Lemmens, Peter; Pal, Samir Kumar

2015-01-01

Manganese oxides are well known applied materials including their use as efficient catalysts for various environmental applications. Multiple oxidation states and their change due to various experimental conditions are concluded to be responsible for their multifaceted functionality. Here we demonstrate that the interaction of a small organic ligand with one of the oxide varieties induces completely new optical properties and functionalities (photocatalysis). We have synthesized Mn2O3 microspheres via a hydrothermal route and characterized them using scanning electron microscopy (SEM), X-ray diffraction (XRD) and elemental mapping (EDAX). When the microspheres are allowed to interact with the biologically important small ligand citrate, nanometer-sized surface functionalized Mn2O3 (NPs) are formed. Raman and Fourier transformed infrared spectroscopy confirm the covalent attachment of the citrate ligand to the dangling bond of Mn at the material surface. While cyclic voltammetry (CV) and X-ray photoelectron spectroscopy (XPS) analysis confirm multiple surface charge states after the citrate functionalization of the Mn2O3 NPs, new optical properties of the surface engineered nanomaterials in terms of absorption and emission emerge consequently. The engineered material offers a novel photocatalytic functionality to the model water contaminant methylene blue (MB). The effect of doping other metal ions including Fe3+ and Cu2+ on the optical and catalytic properties is also investigated. In order to prepare a prototype for potential environmental application of water decontamination, we have synthesized and duly functionalized the material on the extended surface of a stainless steel metal mesh (size 2 cm × 1.5 cm, pore size 150 μm × 200 μm). We demonstrate that the functionalized mesh always works as a "physical" filter of suspended particulates. However, it works as a "chemical" filter (photocatalyst) for the potential water soluble contaminant (MB) in the presence

Effect of SP-C on surface potential distribution in pulmonary surfactant: Atomic force microscopy and Kelvin probe force microscopy study

International Nuclear Information System (INIS)

Hane, Francis; Moores, Brad; Amrein, Matthias; Leonenko, Zoya

2009-01-01

The air-lung interface is covered by a molecular film of pulmonary surfactant (PS). The major function of the film is to reduce the surface tension of the lung's air-liquid interface, providing stability to the alveolar structure and reducing the work of breathing. Earlier we have shown that function of bovine lipid extract surfactant (BLES) is related to the specific molecular architecture of surfactant films. Defined molecular arrangement of the lipids and proteins of the surfactant film also give rise to a local highly variable electrical surface potential of the interface. In this work we investigated a simple model of artificial lung surfactant consisting of DPPC, eggPG, and surfactant protein C (SP-C). Effects of surface compression and the presence of SP-C on the monolayer structure and surface potential distribution were investigated using atomic force microscopy (AFM) and Kelvin probe force microscopy (KPFM). We show that topography and locally variable surface potential of DPPC-eggPG lipid mixture are similar to those of pulmonary surfactant BLES in the presence of SP-C and differ in surface potential when SP-C is absent.

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

Science.gov (United States)

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2012-11-13

The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

Appearance of the minority dz2 surface state and disappearance of the image-potential state: Criteria for clean Fe(001)

Science.gov (United States)

Eibl, Christian; Schmidt, Anke B.; Donath, Markus

2012-10-01

The unoccupied surface electronic structure of clean and oxidized Fe(001) was studied with spin-resolved inverse photoemission and target current spectroscopy. For the clean surface, we detected a dz2 surface state with minority spin character just above the Fermi level, while the image-potential surface state disappears. The opposite is observed for the ordered p(1×1)O/Fe(001) surface: the dz2-type surface state is quenched, while the image-potential state shows up as a pronounced feature. This behavior indicates enhanced surface reflectivity at the oxidized surface. The appearance and disappearance of specific unoccupied surface states prove to be decisive criteria for a clean Fe(001) surface. In addition, enhanced spin asymmetry in the unoccupied states is observed for the oxidized surface. Our results have implications for the use of clean and oxidized Fe(001) films as spin-polarization detectors.

Dynamical behavior of the wave packets on adiabatic potential surfaces observed by femtosecond luminescence spectroscopy

International Nuclear Information System (INIS)

Suemoto, Tohru; Nakajima, Makoto; Matsuoka, Taira; Yasukawa, Keizo; Koyama, Takeshi

2007-01-01

The wave packet dynamics on adiabatic potential surfaces studied by means of time-resolved luminescence spectroscopy is reviewed and the advantages of this method are discussed. In quasi-one-dimensional bromine-bridged platinum complexes, a movie representing the time evolution of the wave packet motion and shape was constructed. A two-dimensional Lissajous-like motion of the wave packet was suggested in the same material at low temperature. In F-centers in KI, evidence for tunneling of the wave packet between the adjacent adiabatic potential surfaces was found. Selective observation of the wave packet motion on the excited state was demonstrated for F-centers in KBr and compared with the results from pump-and-probe experiments in literature

Composites in small and simple devices to increase mixing on detector surfaces

Science.gov (United States)

Hernandez, L. F.; Lima, R. R.; Leite, A. R.; Fachini, E. R.; Silva, M. L. P.

2013-03-01

This work aims at three different applications for the betterment of plasma generated-composite thin films: pre-mixing, spray formation in miniaturized structures and an increase in the performance of detector surfaces. Miniaturized structures were projected, simulated with FEMLAB® 3.2 software and then constructed. Clustered films made from tetraethoxysilane (TEOS) and nonafluoro(iso)butyl ether (HFE®) precursors were deposited on silicon, acrylic and quartz substrates for different kinds of film characterization/or in the projected structures. Physical and chemical characterization guided the selection of best films previous to/after UVC exposure. The active surfaces (plasma-deposited films) in structures were modified by UVC exposure and then tested. The applications include pre-mixing of liquids and/or spray formation, best results being obtained with surface covered by derivative-HFE films, which acted as passivation layers. Preliminary results show good humidity sensing for TEOS-derivative films.

Composites in small and simple devices to increase mixing on detector surfaces

International Nuclear Information System (INIS)

Hernandez, L F; Lima, R R; Leite, A R; Silva, M L P; Fachini, E R

2013-01-01

This work aims at three different applications for the betterment of plasma generated-composite thin films: pre-mixing, spray formation in miniaturized structures and an increase in the performance of detector surfaces. Miniaturized structures were projected, simulated with FEMLAB ® 3.2 software and then constructed. Clustered films made from tetraethoxysilane (TEOS) and nonafluoro(iso)butyl ether (HFE ® ) precursors were deposited on silicon, acrylic and quartz substrates for different kinds of film characterization/or in the projected structures. Physical and chemical characterization guided the selection of best films previous to/after UVC exposure. The active surfaces (plasma-deposited films) in structures were modified by UVC exposure and then tested. The applications include pre-mixing of liquids and/or spray formation, best results being obtained with surface covered by derivative-HFE films, which acted as passivation layers. Preliminary results show good humidity sensing for TEOS-derivative films.

Climate change impact of livestock CH4 emission in India: Global temperature change potential (GTP) and surface temperature response.

Science.gov (United States)

Kumari, Shilpi; Hiloidhari, Moonmoon; Kumari, Nisha; Naik, S N; Dahiya, R P

2018-01-01

Two climate metrics, Global surface Temperature Change Potential (GTP) and the Absolute GTP (AGTP) are used for studying the global surface temperature impact of CH 4 emission from livestock in India. The impact on global surface temperature is estimated for 20 and 100 year time frames due to CH 4 emission. The results show that the CH 4 emission from livestock, worked out to 15.3 Tg in 2012. In terms of climate metrics GTP of livestock-related CH 4 emission in India in 2012 were 1030 Tg CO 2 e (GTP 20 ) and 62 Tg CO 2 e (GTP 100 ) at the 20 and 100 year time horizon, respectively. The study also illustrates that livestock-related CH 4 emissions in India can cause a surface temperature increase of up to 0.7mK and 0.036mK over the 20 and 100 year time periods, respectively. The surface temperature response to a year of Indian livestock emission peaks at 0.9mK in the year 2021 (9 years after the time of emission). The AGTP gives important information in terms of temperature change due to annual CH 4 emissions, which is useful when comparing policies that address multiple gases. Copyright © 2017 Elsevier Inc. All rights reserved.

Do extra-group fertilizations increase the potential for sexual selection in male mammals?

Science.gov (United States)

Isvaran, Kavita; Sankaran, Sumithra

2017-10-01

Fertilizations by males outside the social breeding group (extra-group paternity, EGP) are widespread in birds and mammals. EGP is generally proposed to increase male reproductive skew and thereby increase the potential for sexual selection, but the generality of this relationship is unclear. We extracted data from 27 mammals in seven orders and used phylogenetic comparative methods to investigate the influence of EGP and social mating system on measures of inequality in male fertilization success, which are indices of the potential for sexual selection. We find that EGP and social mating system can predict the potential for sexual selection in mammalian populations, but only when considered jointly and not individually. EGP appears to increase the potential for sexual selection but only when the degree of social polygyny is relatively low. When social polygyny is high, EGP appears to result in a more uniform distribution of reproduction and a decrease in the potential for sexual selection. A possible explanation to be investigated is that the phenotype of extra-group fathers differs systematically across social mating systems. Our findings have implications for the use of EGP and social mating system as indices of sexual selection in comparative analyses of trait evolution under sexual selection. © 2017 The Author(s).

Increased fear-potentiated startle in major depressive disorder patients with lifetime history of suicide attempt.

Science.gov (United States)

Ballard, Elizabeth D; Ionescu, Dawn F; Vande Voort, Jennifer L; Slonena, Elizabeth E; Franco-Chaves, Jose A; Zarate, Carlos A; Grillon, Christian

2014-06-01

Suicide is a common reason for psychiatric emergency and morbidity, with few effective treatments. Anxiety symptoms have emerged as potential modifiable risk factors in the time before a suicide attempt, but few studies have been conducted using laboratory measures of fear and anxiety. We operationally defined fear and anxiety as increased startle reactivity during anticipation of predictable (fear-potentiated startle) and unpredictable (anxiety-potentiated startle) shock. We hypothesized that a lifetime history of suicide attempt (as compared to history of no suicide attempt) would be associated with increased fear-potentiated startle. A post-hoc analysis of fear- and anxiety-potentiated startle was conducted in 28 medication-free patients with Major Depressive Disorder (MDD) divided according to suicide attempt history. The magnitude of fear-potentiated startle was increased in depressed patients with lifetime suicide attempts compared to those without a lifetime history of suicide attempt (F(1,26)=5.629, p=.025). There was no difference in anxiety-potentiated startle by suicide attempt history. This is a post-hoc analysis of previously analyzed patient data from a study of depressed inpatients. Further replication of the finding with a larger patient sample is indicated. Increased fear-potentiated startle in suicide attempters suggests the role of amygdala in depressed patients with a suicide attempt history. Findings highlight the importance of anxiety symptoms in the treatment of patients at increased suicide risk. Published by Elsevier B.V.

Increase in compton scattering of gamma rays passing along metal surface

International Nuclear Information System (INIS)

Grigor'ev, A.N.; Bilyk, Z.V.; Sakun, A.V.; Marushchenko, V.V.; Chernyavskij, O.Yu.; Litvinov, Yu.V.

2014-01-01

The paper considers experimental study of changes in energy of 137 Cs gamma source as gamma rays pass along metal surface. Decrease in gamma energy was examined by reducing the number of gamma rays in the complete absorption peak to the Compton length level and increasing the Compton effect. The number of gamma rays in the complete absorption peak decreases by 3.5 times in the angle range under study

Beyond Massive MIMO: The Potential of Data Transmission With Large Intelligent Surfaces

Science.gov (United States)

Hu, Sha; Rusek, Fredrik; Edfors, Ove

2018-05-01

In this paper, we consider the potential of data-transmission in a system with a massive number of radiating and sensing elements, thought of as a contiguous surface of electromagnetically active material. We refer to this as a large intelligent surface (LIS). The "LIS" is a newly proposed concept, which conceptually goes beyond contemporary massive MIMO technology, that arises from our vision of a future where man-made structures are electronically active with integrated electronics and wireless communication making the entire environment "intelligent". We consider capacities of single-antenna autonomous terminals communicating to the LIS where the entire surface is used as a receiving antenna array. Under the condition that the surface-area is sufficiently large, the received signal after a matched-filtering (MF) operation can be closely approximated by a sinc-function-like intersymbol interference (ISI) channel. We analyze the capacity per square meter (m^2) deployed surface, \\hat{C}, that is achievable for a fixed transmit power per volume-unit, \\hat{P}. Moreover, we also show that the number of independent signal dimensions per m deployed surface is 2/\\lambda for one-dimensional terminal-deployment, and \\pi/\\lambda^2 per m^2 for two and three dimensional terminal-deployments. Lastly, we consider implementations of the LIS in the form of a grid of conventional antenna elements and show that, the sampling lattice that minimizes the surface-area of the LIS and simultaneously obtains one signal space dimension for every spent antenna is the hexagonal lattice. We extensively discuss the design of the state-of-the-art low-complexity channel shortening (CS) demodulator for data-transmission with the LIS.

An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method

International Nuclear Information System (INIS)

Chen, Jun; Sun, Zhigang; Zhang, Dong H.

2015-01-01

A three dimensional potential energy surface for the F + H 2 → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2) Q ] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H 2 reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface

Potential of near-surface geothermal heat - Experiences from the planning practice; Potential der oberflaechennahen Geothermie. Erfahrungen aus der Planungspraxis

Energy Technology Data Exchange (ETDEWEB)

Kuebert, Markus; Kuntz, David; Walker-Hertkorn, Simone [systherma GmbH, Planungsbuero fuer Erdwaermesysteme, Starzach-Felldorf (Germany)

2010-07-01

Near-surface geothermal applications as a heat source for ground source heat pump systems are an approved energy source in the area of residential buildings. Within the commercial range, the near-surface geothermal energy also can supply coldness in order to cool buildings. In the contribution under consideration, a flow chart of a geothermal project is presented by examining the feasibility up to the acceptance of work. With this approach it is possible to exhaust optimally the geothermal potential at a location including the trades and planners involved. In particular, the significance of the preliminary design for the entire later smooth course of the project is to be stated. Practical examples for possible operational areas of the geothermal energy and to their borders are described.

Carbon storage potential increases with increasing ratio of C4 to C3 grass cover and soil productivity in restored tallgrass prairies.

Science.gov (United States)

Spiesman, Brian J; Kummel, Herika; Jackson, Randall D

2018-02-01

Long-term soil carbon (C) storage is essential for reducing CO 2 in the atmosphere. Converting unproductive and environmentally sensitive agricultural lands to grasslands for bioenergy production may enhance C storage. However, a better understanding of the interacting effects of grass functional composition (i.e., relative abundance of C 4 and C 3 grass cover) and soil productivity on C storage will help guide sustainable grassland management. Our objective was to examine the relationship between grass functional composition and potential C storage and how it varies with potential soil productivity. We estimated C inputs from above- and belowground net primary productivity (ANPP and BNPP), and heterotrophic respiration (R H ) to calculate net ecosystem production (NEP), a measure of potential soil C storage, in grassland plots of relatively high- and low-productivity soils spanning a gradient in the ratio of C 4 to C 3 grass cover (C 4 :C 3 ). NEP increased with increasing C 4 :C 3 , but only in potentially productive soils. The positive relationship likely stemmed from increased ANPP, rather than BNPP, which was possibly related to efficient resource-use and physiological/anatomical advantages of C 4 plants. R H was negatively correlated with C 4 :C 3 , possibly because of changes in microclimate or plant-microbe interactions. It is possible that in potentially productive soils, C storage can be enhanced by favoring C 4 over C 3 grasses through increased ANPP and BNPP and reduced R H . Results also suggest that potential C storage gains from C 4 productivity would not be undermined by a corresponding increase in R H .

Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

Energy Technology Data Exchange (ETDEWEB)

Park, Jae Woo; Rhee, Young Min, E-mail: ymrhee@postech.ac.kr [Center for Self-assembly and Complexity, Institute for Basic Science (IBS), Pohang 790-784 (Korea, Republic of); Department of Chemistry, Pohang University of Science and Technology (POSTECH), Pohang 790-784 (Korea, Republic of)

2014-04-28

Simulating molecular dynamics directly on quantum chemically obtained potential energy surfaces is generally time consuming. The cost becomes overwhelming especially when excited state dynamics is aimed with multiple electronic states. The interpolated potential has been suggested as a remedy for the cost issue in various simulation settings ranging from fast gas phase reactions of small molecules to relatively slow condensed phase dynamics with complex surrounding. Here, we present a scheme for interpolating multiple electronic surfaces of a relatively large molecule, with an intention of applying it to studying nonadiabatic behaviors. The scheme starts with adiabatic potential information and its diabatic transformation, both of which can be readily obtained, in principle, with quantum chemical calculations. The adiabatic energies and their derivatives on each interpolation center are combined with the derivative coupling vectors to generate the corresponding diabatic Hamiltonian and its derivatives, and they are subsequently adopted in producing a globally defined diabatic Hamiltonian function. As a demonstration, we employ the scheme to build an interpolated Hamiltonian of a relatively large chromophore, para-hydroxybenzylidene imidazolinone, in reference to its all-atom analytical surface model. We show that the interpolation is indeed reliable enough to reproduce important features of the reference surface model, such as its adiabatic energies and derivative couplings. In addition, nonadiabatic surface hopping simulations with interpolation yield population transfer dynamics that is well in accord with the result generated with the reference analytic surface. With these, we conclude by suggesting that the interpolation of diabatic Hamiltonians will be applicable for studying nonadiabatic behaviors of sizeable molecules.

Rating of roofs’ surfaces regarding their solar potential and suitability for PV systems, based on LiDAR data

International Nuclear Information System (INIS)

Lukač, Niko; Žlaus, Danijel; Seme, Sebastijan; Žalik, Borut; Štumberger, Gorazd

2013-01-01

Highlights: ► A new method for estimating and rating buildings roofs’ solar potential is presented. ► Considering LiDAR geospatial data together with pyranometer measurements. ► Use of multi-resolution shadowing model with new heuristic vegetation shadowing. ► High correlation between estimated solar potential and onsite measurements. -- Abstract: The roof surfaces within urban areas are constantly attracting interest regarding the installation of photovoltaic systems. These systems can improve self-sufficiency of electricity supply, and can help to decrease the emissions of greenhouse gases throughout urban areas. Unfortunately, some roof surfaces are unsuitable for installing photovoltaic systems. This presented work deals with the rating of roof surfaces within urban areas regarding their solar potential and suitability for the installation of photovoltaic systems. The solar potential of a roof’s surface is determined by a new method that combines extracted urban topography from LiDAR data with the pyranometer measurements of global and diffuse solar irradiances. Heuristic annual vegetation shadowing and a multi-resolution shadowing model, complete the proposed method. The significance of different influential factors (e.g. shadowing) was analysed extensively. A comparison between the results obtained by the proposed method and measurements performed on an actual PV power plant showed a correlation agreement of 97.4%.

Electrical potential-assisted DNA hybridization. How to mitigate electrostatics for surface DNA hybridization.

Science.gov (United States)

Tymoczko, Jakub; Schuhmann, Wolfgang; Gebala, Magdalena

2014-12-24

Surface-confined DNA hybridization reactions are sensitive to the number and identity of DNA capture probes and experimental conditions such as the nature and the ionic strength of the electrolyte solution. When the surface probe density is high or the concentration of bulk ions is much lower than the concentration of ions within the DNA layer, hybridization is significantly slowed down or does not proceed at all. However, high-density DNA monolayers are attractive for designing high-sensitivity DNA sensors. Thus, circumventing sluggish DNA hybridization on such interfaces allows a high surface concentration of target DNA and improved signal/noise ratio. We present potential-assisted hybridization as a strategy in which an external voltage is applied to the ssDNA-modified interface during the hybridization process. Results show that a significant enhancement of hybridization can be achieved using this approach.

Refined potentials for rare gas atom adsorption on rare gas and alkali-halide surfaces

Science.gov (United States)

Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

1985-01-01

The utilization of models of interatomic potential for physical interaction to estimate the long range attractive potential for rare gases and ions is discussed. The long range attractive force is calculated in terms of the atomic dispersion properties. A data base of atomic dispersion parameters for rare gas atoms, alkali ion, and halogen ions is applied to the study of the repulsive core; the procedure for evaluating the repulsive core of ion interactions is described. The interaction of rare gas atoms on ideal rare gas solid and alkali-halide surfaces is analyzed; zero coverage absorption potentials are derived.

Scanning-probe-microscopy of polyethylene terephthalate surface treatment by argon ion beam

Energy Technology Data Exchange (ETDEWEB)

Espinoza-Beltran, Francisco [Polymer & Biopolymer Group, Libramiento Norponiente no. 2000, Cinvestav Queretaro, Queretaro 76230 (Mexico); Sanchez, Isaac C. [Department of Chemical Engineering, The University of Texas at Austin, Austin, TX 78712 (United States); España-Sánchez, Beatriz L.; Mota-Morales, Josué D.; Carrillo, Salvador; Enríquez-Flores, C.I. [Polymer & Biopolymer Group, Libramiento Norponiente no. 2000, Cinvestav Queretaro, Queretaro 76230 (Mexico); Poncin-Epaillard, Fabienne, E-mail: epaill@univ-lemans.fr [Institute for Molecules and Materials, UMR CNRS 6283, Av. O. Messiaen, Universitè du Maine, Le Mans 72085 (France); Luna-Barcenas, Gabriel, E-mail: gluna@qro.cinvestav.mx [Polymer & Biopolymer Group, Libramiento Norponiente no. 2000, Cinvestav Queretaro, Queretaro 76230 (Mexico)

2015-11-01

Highlights: • Kelvin-probe-force microscopy helps study of PET surface treated by Ar ion beam. • Ar ion beam surface treatment promotes chain scission and N insertion. • Surface roughness and work function increases as intensity of ion energy increases. • Adhesive force of PET decrease due to the surface changes by ion bombardment. - Abstract: The effect of argon (Ar{sup +}) ion beam treatment on the surface of polyethylene terephthalate (PET) samples was studied by scanning probe microscopy (SPM) and the changes in surface topography were assessed by atomic force microscopy (AFM). Kelvin probe force microscopy (KPFM) sheds light of adhesion force between treated polymer films and a Pt/Cr probe under dry conditions, obtaining the contact potential difference of material. As a result of Ar{sup +} ion bombardment, important surface chemical changes were detected by X-ray photoelectron spectroscopy (XPS) measurements such as chains scission and incorporation of nitrogen species. Ion beam treatment increases the surface roughness from 0.49 ± 0.1 nm to 7.2 ± 0.1 nm and modify the surface potential of PET samples, decreasing the adhesive forces from 12.041 ± 2.1 nN to 5.782 ± 0.06 nN, and producing a slight increase in the electronic work function (Φ{sub e}) from 5.1 V (untreated) to 5.2 V (treated). Ar{sup +} ion beam treatment allows to potentially changing the surface properties of PET, modifying surface adhesion, improving surface chemical changes, wetting properties and surface potential of polymers.

Mapping the environmental risk potential on surface water of pesticide contamination in the Prosecco's vineyard terraced landscape

Science.gov (United States)

Pizarro, Patricia; Ferrarese, Francesco; Loddo, Donato; Eugenio Pappalardo, Salvatore; Varotto, Mauro

2016-04-01

Intensive cropping systems today represent a paramount issue in terms of environmental impacts, since agricultural pollutants can constitute a potential threat to surface water, non-target organisms and aquatic ecosystems. Levels of pesticide concentrations in surface waters are indeed unquestionably correlated to crop and soil management practices at field-scale. Due to the numerous applications of pesticides required, orchards and vineyards can represent relevant non-point sources for pesticide contamination of water bodies, mainly prompted by soil erosion, surface runoff and spray drift. To reduce risks of pesticide contamination of surface water, the Directive 2009/128/CET imposed the local implementation of agricultural good practices and mitigation actions such as the use of vegetative buffer filter strips and hedgerows along river and pond banks. However, implementation of mitigation actions is often difficult, especially in extremely fragmented agricultural landscapes characterized by a complex territorial matrix set up on urban sprawling, frequent surface water bodies, important geomorphological processes and protected natural areas. Typically, such landscape matrix is well represented by the, Prosecco-DOCG vineyards area (NE of Italy, Province of Treviso) which lays on hogback hills of conglomerate, marls and sandstone that ranges between 50 and 500 m asl. Moreover such vineyards landscape is characterized by traditional and non-traditional agricultural terraces The general aim of this paper is to identify areas of surface water bodies with high potential risk of pesticide contamination from surrounding vineyards in the 735 ha of Lierza river basin (Refrontolo, TV), one of the most representative terraced landscape of the Prosecco-DOCG area. Specific aims are i) mapping terraced Prosecco-DOCG vineyards, ii) classifying potential risk from pesticide of the different areas. Remote sensing technologies such as four bands aerial photos (RGB+NIR) and Light

Hydrophobicity of electron beam modified surface of hydroxyapatite films

Energy Technology Data Exchange (ETDEWEB)

Gregor, M., E-mail: gregor@fmph.uniba.sk [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia); Plecenik, T. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia); Tofail, S.A.M. [Materials & Surface Science Institute, University of Limerick, Limerick (Ireland); Zahoran, M.; Truchly, M. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia); Vargova, M. [Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, 84215 Bratislava (Slovakia); Laffir, F. [Materials & Surface Science Institute, University of Limerick, Limerick (Ireland); Plesch, G. [Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, 84215 Bratislava (Slovakia); Kus, P.; Plecenik, A. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia)

2015-05-15

Highlights: • Surface potential of hydroxyapatite films were modified by focused electron beam. • Micron-sized domains of modified surface potential were created. • Wettability and surface free energy of the irradiated areas was studied. • Possible mechanisms of increased surface hydrophobicity are discussed. - Abstract: Arrays of micron-sized domains of modified surface potential were created on hydroxyapatite films by mid-energy (20 keV) electron beam irradiation available in a laboratory scanning electron microscope. The dosage of electron beam was varied between 10{sup −3} and 10{sup 3} μC/cm{sup 2} to inject charge into the film surface. Contrary to the conventional electrowetting theory, the dosage of injected charge used in creating such microdomains caused a gradual increase of the water contact angle from 57° to 93° due to the elimination of the polar component of the surface free energy. Surface contamination by carbonaceous species can be held only partially responsible for such behavior at lower dosage of electron beam. A transfer of free surface charge to water and an electron beam induced disruption of polar orientation of OH ions have been attributed to be influencial factors in the overall dewetting behavior.

Field and electric potential of conductors with fractal geometry

Energy Technology Data Exchange (ETDEWEB)

Assis, Thiago A de; Mota, Fernando de B; Miranda, Jose G V; Andrade, Roberto F S; Castilho, Caio M C de [Instituto de Fisica, Universidade Federal da Bahia, Campus Universitario da Federacao, 40210-340, Salvador (Brazil)

2007-11-28

In this study, the behavior of the electric field and its potential are investigated in a region bounded by a rough fractal surface and a distant plane. Both boundaries, maintained at distinct potential values, are assumed to be conductors and, as such, the electric potential is obtained by numerically solving Laplace's equation subject to the appropriate Dirichlet's condition. The rough boundaries, generated by the ballistic deposition and fractal Brownian motion methods, are characterized by the values of the surface roughness W and the local fractal dimension df = 3-{alpha}, where {alpha} is the usual roughness exponent. The equipotential surfaces, obtained from Laplace's equation, are characterized by these same parameters. Results presented show how df depends on the potential value, on the method used to generate the boundary and on W. The behavior of the electric field with respect to the equipotential surface is also considered. Its average intensity was found to increase as a function of the average distance from the equipotential to the fractal boundary; however, its intensity reaches a maximum before decreasing towards an asymptotic constant value, an effect that increases as the value of W increases.

Field and electric potential of conductors with fractal geometry

International Nuclear Information System (INIS)

Assis, Thiago A de; Mota, Fernando de B; Miranda, Jose G V; Andrade, Roberto F S; Castilho, Caio M C de

2007-01-01

In this study, the behavior of the electric field and its potential are investigated in a region bounded by a rough fractal surface and a distant plane. Both boundaries, maintained at distinct potential values, are assumed to be conductors and, as such, the electric potential is obtained by numerically solving Laplace's equation subject to the appropriate Dirichlet's condition. The rough boundaries, generated by the ballistic deposition and fractal Brownian motion methods, are characterized by the values of the surface roughness W and the local fractal dimension df = 3-α, where α is the usual roughness exponent. The equipotential surfaces, obtained from Laplace's equation, are characterized by these same parameters. Results presented show how df depends on the potential value, on the method used to generate the boundary and on W. The behavior of the electric field with respect to the equipotential surface is also considered. Its average intensity was found to increase as a function of the average distance from the equipotential to the fractal boundary; however, its intensity reaches a maximum before decreasing towards an asymptotic constant value, an effect that increases as the value of W increases

Dipyridamole Body Surface Potential Mapping: Noninvasive Differentiation of Syndrome X from Coronary Artery Disease

Czech Academy of Sciences Publication Activity Database

Boudík, F.; Anger, Z.; Aschermann, M.; Vojáček, J.; Tomečková, Marie

2002-01-01

Roč. 35, č. 3 (2002), s. 181-191 ISSN 0022-0736 R&D Projects: GA MZd IZ4038 Keywords : body surface potential mapping * dipyridamole * coronary artery disease * syndrome X Subject RIV: BD - Theory of Information Impact factor: 0.599, year: 2002

The effect of surface-bulk potential difference on the kinetics of intercalation in core-shell active cathode particles

Science.gov (United States)

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

2018-04-01

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

Constrained parameterisation of photosynthetic capacity causes significant increase of modelled tropical vegetation surface temperature

Science.gov (United States)

Kattge, J.; Knorr, W.; Raddatz, T.; Wirth, C.

2009-04-01

Photosynthetic capacity is one of the most sensitive parameters of terrestrial biosphere models whose representation in global scale simulations has been severely hampered by a lack of systematic analyses using a sufficiently broad database. Due to its coupling to stomatal conductance changes in the parameterisation of photosynthetic capacity may potentially influence transpiration rates and vegetation surface temperature. Here, we provide a constrained parameterisation of photosynthetic capacity for different plant functional types in the context of the photosynthesis model proposed by Farquhar et al. (1980), based on a comprehensive compilation of leaf photosynthesis rates and leaf nitrogen content. Mean values of photosynthetic capacity were implemented into the coupled climate-vegetation model ECHAM5/JSBACH and modelled gross primary production (GPP) is compared to a compilation of independent observations on stand scale. Compared to the current standard parameterisation the root-mean-squared difference between modelled and observed GPP is substantially reduced for almost all PFTs by the new parameterisation of photosynthetic capacity. We find a systematic depression of NUE (photosynthetic capacity divided by leaf nitrogen content) on certain tropical soils that are known to be deficient in phosphorus. Photosynthetic capacity of tropical trees derived by this study is substantially lower than standard estimates currently used in terrestrial biosphere models. This causes a decrease of modelled GPP while it significantly increases modelled tropical vegetation surface temperatures, up to 0.8°C. These results emphasise the importance of a constrained parameterisation of photosynthetic capacity not only for the carbon cycle, but also for the climate system.

Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Directory of Open Access Journals (Sweden)

Ashraf Khademzadeh

2014-01-01

Full Text Available The mechanism of S+O4 (D2h reaction has been investigated at the B3LYP/6-311+G(3df and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h atmospheric reactions.

Soil macropores: Control on infiltration, hillslope and surface hydrology on a reclaimed surface-mined watershed

International Nuclear Information System (INIS)

Guebert, M.D.; Gardner, T.W.

1992-01-01

The hydrologic response of a surface-mined watershed in central Pennsylvania is controlled by rapid macropore flow within the unsaturated man-made topsoil. Newly reclaimed surface-mined watersheds in central Pennsylvania exhibit low steady-state infiltration rates (1--2 cm/hr) and produce runoff dominated by infiltration-excess overland flow. However, within four years after reclamation, infiltration rates on some mine surfaces approach premined rates (8 cm/hr). As infiltration rate increases, the volume of infiltrated water increases, but the total porosity of minesoil matrix remains constant. There is little change in the surface discharge volume, indicating that infiltrated water continues to contribute to the basin surface discharge by the processes of throughflow and return flow. Throughflow in the topsoil horizon occurs in rapid response to rainfall input, producing large volumes of water with throughflow rates closely related to rainfall rates and with throughflow peaks following rainfall peaks by only minutes. Increased return flow alters the shape of the surface runoff hydrograph by slightly lagging behind infiltration excess overland flow. These changes in the shape of the surface runoff hydrograph reduce the potential for severe gully erosion on the reclaimed site. In addition, throughflow water remains predominantly in the topsoil horizon, and therefore has limited contact with potentially acid-producing backfill. Better understanding of macropore flow processes in reclaimed minesoils will help investigators evaluate past strategies and develop new reclamation techniques that will minimize the short-term surface erosional effects of mining and reclamation, while optimizing the long-term effluent and groundwater quality

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

Science.gov (United States)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

Accurate double many-body expansion potential energy surface of HS2A2A′) by scaling the external correlation

International Nuclear Information System (INIS)

Zhang Lu-Lu; Song Yu-Zhi; Gao Shou-Bao; Zhang Yuan; Meng Qing-Tian

2016-01-01

A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS 2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pV Q Z basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol −1 . The topographical features of the HS 2 (A 2 A′) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS 2 (A 2 A′) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. (paper)

Potentialities of some surface characterization techniques for the development of titanium biomedical alloys

Directory of Open Access Journals (Sweden)

P.S. Vanzillotta

2004-09-01

Full Text Available Bone formation around a metallic implant is a complex process that involves micro- and nanometric interactions. Several surface treatments, including coatings were developed in order to obtain faster osseointegration. To understand the role of these surface treatments on bone formation it is necessary to choose adequate characterization techniques. Among them, we have selected electron microscopy, profilometry, atomic force microscopy (AFM and X-ray photoelectron spectroscopy (XPS to describe them briefly. Examples of the potentialities of these techniques on the characterization of titanium for biomedical applications were also presented and discussed. Unfortunately more than one technique is usually necessary to describe conveniently the topography (scanning electron microsocopy, profilometry and/or AFM and the chemical state (XPS of the external layer of the material surface. The employment of the techniques above described can be useful especially for the development of new materials or products.

Potential of water surface-floating microalgae for biodiesel production: Floating-biomass and lipid productivities.

Science.gov (United States)

Muto, Masaki; Nojima, Daisuke; Yue, Liang; Kanehara, Hideyuki; Naruse, Hideaki; Ujiro, Asuka; Yoshino, Tomoko; Matsunaga, Tadashi; Tanaka, Tsuyoshi

2017-03-01

Microalgae have been accepted as a promising feedstock for biodiesel production owing to their capability of converting solar energy into lipids through photosynthesis. However, the high capital and operating costs, and high energy consumption, are hampering commercialization of microalgal biodiesel. In this study, the surface-floating microalga, strain AVFF007 (tentatively identified as Botryosphaerella sudetica), which naturally forms a biofilm on surfaces, was characterized for use in biodiesel production. The biofilm could be conveniently harvested from the surface of the water by adsorbing onto a polyethylene film. The lipid productivity of strain AVFF007 was 46.3 mg/L/day, allowing direct comparison to lipid productivities of other microalgal species. The moisture content of the surface-floating biomass was 86.0 ± 1.2%, which was much lower than that of the biomass harvested using centrifugation. These results reveal the potential of this surface-floating microalgal species as a biodiesel producer, employing a novel biomass harvesting and dewatering strategy. Copyright © 2016 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

Potential dependence of surface crystal structure of iron passive films in borate buffer solution

International Nuclear Information System (INIS)

Deng, Huihua; Nanjo, Hiroshi; Qian, Pu; Santosa, Arifin; Ishikawa, Ikuo; Kurata, Yoshiaki

2007-01-01

The effect of passivation potential on surface crystal structure, apparent thickness and passivity of oxide films formed on pure iron prepared by plasma sputter deposition was investigated. The crystallinity was improved with passivation potential and the width of atomically flat terraces was expanded to 6 nm when passivating at 750 mV for 15 min, as observed by ex situ scanning tunneling microscopy (STM) after aging in air (<30% RH). Apparent thickness and passivity are linearly dependent on passivation potential. The former weakly depends on passivation duration, the latter strongly depends on passivation duration. This is well explained by the correlation between crystal structure and passivity

A fitting program for potential energy surfaces of bent triatomic molecules

International Nuclear Information System (INIS)

Searles, D.J.; Nagy-Felsobuki, E.I. von

1992-01-01

A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Pade approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitting techniques using the singular decomposition method in order to dampen the higher-order coefficients (if deemed necessary) without significantly degrading the fit. The program makes full use of the symmetry of a triatomic molecule and so addresses the D 3h , C 2v and C S cases. (orig.)

WAYS TO INCREASE LEVERAGE RURAL TOURISM POTENTIAL OF THE HISTORICAL REGIONS CRIŞANA

Directory of Open Access Journals (Sweden)

BARBU IONEL

2014-12-01

Full Text Available In this work we aimed to identify some ways of increasing the recovery of the tourism potential of the historical region Crisan. Given the multitude of economic implications, socio-cultural and environmental impacts of rural tourism by increasing recovery tourist potential, the positive impact of this economic activity will be felt by all concerned: residents, entrepreneurs, tourists and local public administration. By the way, tourists will benefit a greater diversity of services for accommodation, dining and leisure, causing them to disseminate their opinions among other tourists and even return to those places.

Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O

Science.gov (United States)

Langhoff, Stephen R.

1996-01-01

We discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.

Quantification of acute vocal fold epithelial surface damage with increasing time and magnitude doses of vibration exposure.

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Tsuyoshi Kojima

Full Text Available Because the vocal folds undergo repeated trauma during continuous cycles of vibration, the epithelium is routinely susceptible to damage during phonation. Excessive and prolonged vibration exposure is considered a significant predisposing factor in the development of vocal fold pathology. The purpose of the present study was to quantify the extent of epithelial surface damage following increased time and magnitude doses of vibration exposure using an in vivo rabbit phonation model. Forty-five New Zealand white breeder rabbits were randomized to nine groups and received varying phonation time-doses (30, 60, or 120 minutes and magnitude-doses (control, modal intensity phonation, or raised intensity phonation of vibration exposure. Scanning electron microscopy and transmission electron microscopy was used to quantify the degree of epithelial surface damage. Results revealed a significant reduction in microprojection density, microprojection height, and depth of the epithelial surface with increasing time and phonation magnitudes doses, signifying increased epithelial surface damage risk with excessive and prolonged vibration exposure. Destruction to the epithelial cell surface may provide significant insight into the disruption of cell function following prolonged vibration exposure. One important goal achieved in the present study was the quantification of epithelial surface damage using objective imaging criteria. These data provide an important foundation for future studies of long-term tissue recovery from excessive and prolonged vibration exposure.

Layer-dependent surface potential of phosphorene and anisotropic/layer-dependent charge transfer in phosphorene-gold hybrid systems.

Science.gov (United States)

Xu, Renjing; Yang, Jiong; Zhu, Yi; Yan, Han; Pei, Jiajie; Myint, Ye Win; Zhang, Shuang; Lu, Yuerui

2016-01-07

The surface potential and the efficiency of interfacial charge transfer are extremely important for designing future semiconductor devices based on the emerging two-dimensional (2D) phosphorene. Here, we directly measured the strong layer-dependent surface potential of mono- and few-layered phosphorene on gold, which is consistent with the reported theoretical prediction. At the same time, we used an optical way photoluminescence (PL) spectroscopy to probe charge transfer in the phosphorene-gold hybrid system. We firstly observed highly anisotropic and layer-dependent PL quenching in the phosphorene-gold hybrid system, which is attributed to the highly anisotropic/layer-dependent interfacial charge transfer.

The size prediction of potential inclusions embedded in the sub-surface of fused silica by damage morphology

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Gao Xiang

2017-04-01

Full Text Available A model for predicting the size ranges of different potential inclusions initiating damage on the surface of fused silica has been presented. This accounts for the heating of nanometric inclusions whose absorptivity is described based on Mie Theory. The depth profile of impurities has been measured by ICP-OES. By the measured temporal pulse profile on the surface of fused silica, the temperature and thermal stress has been calculated. Furthermore, considering the limit conditions of temperature and thermal stress strength for different damage morphologies, the size range of potential inclusions for fused silica is discussed.

Increasing shaft depth with rock hoisting to the surface. [USSR

Energy Technology Data Exchange (ETDEWEB)

Durov, E.M.

1982-06-01

Schemes of shaft construction with increasing shaft depth depend on: shaft depth, shaft diameter, types of hoisting systems, schemes of shaft reinforcement. Investigations carried out in underground coal mines in the USSR show that waste rock haulage to the surface by an independent hoisting system is most economical. Installation of this system depends on the existing hoisting scheme. When one of the operating cages or skips can be removed without a negative influence on mine operation the system of rock waste hoisting is used. The hoisting bucket used for rock removal from the shaft bottom moves in the shaft section from which one of the cages or skips has been removed. Examples of using this scheme in Donbass, Kuzbass and other coal basins are given. Economic aspects of waste material hoisting to the surface are analyzed. The system is economical when the remaining hoisting system can accept additional loads after removal of a cage or skip from the shaft. Investigations show that use of a bucket with a capacity from 2.5 to 3.0 m/sup 3/ for waste rock removal from the shaft being modernized and deepened is most economical.

Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide.

Science.gov (United States)

Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

2015-06-28

We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N2O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N2O-N2O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N2O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

An accurate potential energy surface for the F + H{sub 2} → HF + H reaction by the coupled-cluster method

Energy Technology Data Exchange (ETDEWEB)

Chen, Jun; Sun, Zhigang, E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H., E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)

2015-01-14

A three dimensional potential energy surface for the F + H{sub 2} → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2){sub Q}] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H{sub 2} reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface.

The preparation, surface structure, zeta potential, surface charge density and photocatalytic activity of TiO2 nanostructures of different shapes

Science.gov (United States)

Grover, Inderpreet Singh; Singh, Satnam; Pal, Bonamali

2013-09-01

Titania based nanocatalysts such as sodium titanates of different morphology having superior surface properties are getting wide importance in photocatalysis research. Despite having sodium (Na) contents and its high temperature synthesis (that generally deteriorate the photoreactivity), these Na-titanates often exhibit better photoactivity than P25-TiO2 catalyst. Hence, this work demonstrated the influence of crystal structure, BET surface area, surface charge, zeta potential (ζ) and metal loading on the photocatalytic activity of as-prepared sodium titanate nanotube (TNT) and titania nanorod (TNR). Straw like hollow orthorhombic-TNT (Na2Ti2O5·H2O) particles (W = 9-12 nm and L = 82-115 nm) and rice like pure anatase-TNR particles (W = 8-13 nm and L = 81-134 nm) are obtained by the hydrothermal treatment of P25-TiO2 with NaOH, which in fact, altered the net surface charge of TNT and TNR particles. The observed ζ = -2.82 (P25-TiO2), -13.5 (TNT) and -22.5 mV (TNR) are significantly altered by the Ag and Cu deposition. It has been found here that TNT displayed best photocatalytic activity for the imidacloprid insecticide (C9H10ClN5O2) degradation to CO2 formation under UV irradiation because of its largest surface area 176 m2 g-1 among the catalysts studied.

Potential of non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy

Science.gov (United States)

Huang, Shaohua; Wang, Lan; Chen, Weisheng; Feng, Shangyuan; Lin, Juqiang; Huang, Zufang; Chen, Guannan; Li, Buhong; Chen, Rong

2014-11-01

Non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy (SERS) analysis was presented. Urine SERS spectra were measured on esophagus cancer patients (n = 56) and healthy volunteers (n = 36) for control analysis. Tentative assignments of the urine SERS spectra indicated some interesting esophagus cancer-specific biomolecular changes, including a decrease in the relative content of urea and an increase in the percentage of uric acid in the urine of esophagus cancer patients compared to that of healthy subjects. Principal component analysis (PCA) combined with linear discriminant analysis (LDA) was employed to analyze and differentiate the SERS spectra between normal and esophagus cancer urine. The diagnostic algorithms utilizing a multivariate analysis method achieved a diagnostic sensitivity of 89.3% and specificity of 83.3% for separating esophagus cancer samples from normal urine samples. These results from the explorative work suggested that silver nano particle-based urine SERS analysis coupled with PCA-LDA multivariate analysis has potential for non-invasive detection of esophagus cancer.

Potential of non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy

International Nuclear Information System (INIS)

Huang, Shaohua; Wang, Lan; Feng, Shangyuan; Lin, Juqiang; Huang, Zufang; Chen, Guannan; Li, Buhong; Chen, Rong; Chen, Weisheng

2014-01-01

Non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy (SERS) analysis was presented. Urine SERS spectra were measured on esophagus cancer patients (n = 56) and healthy volunteers (n = 36) for control analysis. Tentative assignments of the urine SERS spectra indicated some interesting esophagus cancer-specific biomolecular changes, including a decrease in the relative content of urea and an increase in the percentage of uric acid in the urine of esophagus cancer patients compared to that of healthy subjects. Principal component analysis (PCA) combined with linear discriminant analysis (LDA) was employed to analyze and differentiate the SERS spectra between normal and esophagus cancer urine. The diagnostic algorithms utilizing a multivariate analysis method achieved a diagnostic sensitivity of 89.3% and specificity of 83.3% for separating esophagus cancer samples from normal urine samples. These results from the explorative work suggested that silver nano particle-based urine SERS analysis coupled with PCA–LDA multivariate analysis has potential for non-invasive detection of esophagus cancer. (letter)

Offset of the potential carbon sink from boreal forestation by decreases in surface albedo

International Nuclear Information System (INIS)

Betts, R.A.

2000-01-01

Carbon uptake by forestation is one method proposed to reduce net carbon dioxide emissions to the atmosphere and so limit the radiative forcing of climate change. But the overall impact of forestation on climate will also depend on other effects associated with the creation of new forests. In particular the albedo of a forested landscape is generally lower than that of cultivated land, especially when snow is lying, and decreasing albedo exerts a positive radiative forcing on climate. Here I simulate the radiative forcings associated with changes in surface albedo as a result of forestation in temperate and boreal forest areas, and translate these forcings into equivalent changes in local carbon stock for comparison with estimated carbon sequestration potentials. I suggest that in many boreal forest areas, the positive forcing induced by decreases in albedo can offset the negative forcing that is expected from carbon sequestration. Some high-latitude forestation activities may therefore increase climate change, rather that mitigating it as intended

Potential contribution of surface-dwelling Sargassum algae to deep-sea ecosystems in the southern North Atlantic

Science.gov (United States)

Baker, Philip; Minzlaff, Ulrike; Schoenle, Alexandra; Schwabe, Enrico; Hohlfeld, Manon; Jeuck, Alexandra; Brenke, Nils; Prausse, Dennis; Rothenbeck, Marcel; Brix, Saskia; Frutos, Inmaculada; Jörger, Katharina M.; Neusser, Timea P.; Koppelmann, Rolf; Devey, Colin; Brandt, Angelika; Arndt, Hartmut

2018-02-01

Deep-sea ecosystems, limited by their inability to use primary production as a source of carbon, rely on other sources to maintain life. Sedimentation of organic carbon into the deep sea has been previously studied, however, the high biomass of sedimented Sargassum algae discovered during the VEMA Transit expedition in 2014/2015 to the southern North Atlantic, and its potential as a regular carbon input, has been an underestimated phenomenon. To determine the potential for this carbon flux, a literature survey of previous studies that estimated the abundance of surface water Sargassum was conducted. We compared these estimates with quantitative analyses of sedimented Sargassum appearing on photos taken with an autonomous underwater vehicle (AUV) directly above the abyssal sediment during the expedition. Organismal communities associated to Sargassum fluitans from surface waters were investigated and Sargassum samples collected from surface waters and the deep sea were biochemically analyzed (fatty acids, stable isotopes, C:N ratios) to determine degradation potential and the trophic significance within deep-sea communities. The estimated Sargassum biomass (fresh weight) in the deep sea (0.07-3.75 g/m2) was several times higher than that estimated from surface waters in the North Atlantic (0.024-0.84 g/m2). Biochemical analysis showed degradation of Sargassum occurring during sedimentation or in the deep sea, however, fatty acid and stable isotope analysis did not indicate direct trophic interactions between the algae and benthic organisms. Thus, it is assumed that components of the deep-sea microbial food web form an important link between the macroalgae and larger benthic organisms. Evaluation of the epifauna showed a diverse nano- micro-, meio, and macrofauna on surface Sargassum and maybe transported across the Atlantic, but we had no evidence for a vertical exchange of fauna components. The large-scale sedimentation of Sargassum forms an important trophic link

Metrological Aspects of Surface Topographies Produced by Different Machining Operations Regarding Their Potential Functionality

Directory of Open Access Journals (Sweden)

Żak Krzysztof

2017-06-01

Full Text Available This paper presents a comprehensive methodology for measuring and characterizing the surface topographies on machined steel parts produced by precision machining operations. The performed case studies concern a wide spectrum of topographic features of surfaces with different geometrical structures but the same values of the arithmetic mean height Sa. The tested machining operations included hard turning operations performed with CBN tools, grinding operations with Al2O3 ceramic and CBN wheels and superfinish using ceramic stones. As a result, several characteristic surface textures with the Sa roughness parameter value of about 0.2 μm were thoroughly characterized and compared regarding their potential functional capabilities. Apart from the standard 2D and 3D roughness parameters, the fractal, motif and frequency parameters were taken in the consideration.

D2 dissociative adsorption on and associative desorption from Si(100): Dynamic consequences of an ab initio potential energy surface

DEFF Research Database (Denmark)

Luntz, A. C.; Kratzer, Peter

1996-01-01

favors the symmetric one. Under the conditions of many experiments, either could dominate. The calculations show quite weak dynamic coupling to the Si lattice for both paths, i.e., weak surface temperature dependences to dissociation and small energy loss to the lattice upon desorption......Dynamical calculations are reported for D-2 dissociative chemisorption on and associative desorption from a Si(100) surface. These calculations use the dynamically relevant effective potential which is based on an ab initio potential energy surface for the ''pre-paired'' species. Three coordinates...

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

Science.gov (United States)

Pukrittayakamee, A.; Malshe, M.; Hagan, M.; Raff, L. M.; Narulkar, R.; Bukkapatnum, S.; Komanduri, R.

2009-04-01

An improved neural network (NN) approach is presented for the simultaneous development of accurate potential-energy hypersurfaces and corresponding force fields that can be utilized to conduct ab initio molecular dynamics and Monte Carlo studies on gas-phase chemical reactions. The method is termed as combined function derivative approximation (CFDA). The novelty of the CFDA method lies in the fact that although the NN has only a single output neuron that represents potential energy, the network is trained in such a way that the derivatives of the NN output match the gradient of the potential-energy hypersurface. Accurate force fields can therefore be computed simply by differentiating the network. Both the computed energies and the gradients are then accurately interpolated using the NN. This approach is superior to having the gradients appear in the output layer of the NN because it greatly simplifies the required architecture of the network. The CFDA permits weighting of function fitting relative to gradient fitting. In every test that we have run on six different systems, CFDA training (without a validation set) has produced smaller out-of-sample testing error than early stopping (with a validation set) or Bayesian regularization (without a validation set). This indicates that CFDA training does a better job of preventing overfitting than the standard methods currently in use. The training data can be obtained using an empirical potential surface or any ab initio method. The accuracy and interpolation power of the method have been tested for the reaction dynamics of H+HBr using an analytical potential. The results show that the present NN training technique produces more accurate fits to both the potential-energy surface as well as the corresponding force fields than the previous methods. The fitting and interpolation accuracy is so high (rms error=1.2 cm-1) that trajectories computed on the NN potential exhibit point-by-point agreement with corresponding

Bohm potential effect on the propagation of electrostatic surface wave in semi-bounded quantum plasmas

Energy Technology Data Exchange (ETDEWEB)

Lee, Myoung-Jae [Department of Physics, Hanyang University, Seoul 04763 (Korea, Republic of); Research Institute for Natural Sciences, Hanyang University, Seoul 04763 (Korea, Republic of); Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr [Department of Applied Physics and Department of Bionanotechnology, Hanyang University, Ansan, Kyunggi-Do 15588 (Korea, Republic of); Department of Electrical and Computer Engineering, MC 0407, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0407 (United States)

2017-02-12

High frequency electrostatic wave propagation in a dense and semi-bounded electron quantum plasma is investigated with consideration of the Bohm potential. The dispersion relation for the surface mode of quantum plasma is derived and numerically analyzed. We found that the quantum effect enhances the frequency of the wave especially in the high wave number regime. However, the frequency of surface wave is found to be always lower than that of the bulk wave for the same quantum wave number. The group velocity of the surface wave for various quantum wave number is also obtained. - Highlights: • High frequency electrostatic wave propagation is investigated in a dense semi-bounded quantum plasma. • The dispersion relation for the surface mode of quantum plasma is derived and numerically analyzed. • The quantum effect enhances the frequency of the wave especially in the high wave number regime. • The frequency of surface wave is found to be always lower than that of the bulk wave. • The group velocity of the surface wave for various quantum wave number is also obtained.

Experimental survey of the potential energy surfaces associated with fission

International Nuclear Information System (INIS)

Britt, H.C.

1980-01-01

Progress in the experimental determination of the properties of the potential energy surface associated with fission is reviewed. The importance of nuclear symmetry effects on the calculation of fission widths is demonstrated. Evidence is presented for the fragmentation of the mass-asymmetric second barrier in the thorium region and the axial asymmetric first barrier in the californium region. Detailed analyses of experimental data suggest the presence of two parallel second barriers; the normal mass-asymmetric, axial-symmetric barrier and a slightly higher mass-symmetric, axial-asymmetric barrier. Experimental barrier parameters are determined systematically and compared with calculations from various theoretical models. Techniques for expanding fission probability measurements to higher energies are discussed. (author)

Increased Adhesion of Listeria monocytogenes Strains to Abiotic Surfaces under Cold Stress

Directory of Open Access Journals (Sweden)

Bo-Hyung Lee

2017-11-01

Full Text Available Food contamination by Listeria monocytogenes remains a major concern for some food processing chains, particularly for ready-to-eat foods, including processed foods. Bacterial adhesion on both biotic and abiotic surfaces is a source of contamination by pathogens that have become more tolerant or even persistent in food processing environments, including in the presence of adverse conditions such as cold and dehydration. The most distinct challenge that bacteria confront upon entry into food processing environments is the sudden downshift in temperature, and the resulting phenotypic effects are of interest. Crystal violet staining and the BioFilm Ring Test® were applied to assess the adhesion and biofilm formation of 22 listerial strains from different serogroups and origins under cold-stressed and cold-adapted conditions. The physicochemical properties of the bacterial surface were studied using the microbial adhesion to solvent technique. Scanning electron microscopy was performed to visualize cell morphology and biofilm structure. The results showed that adhesion to stainless-steel and polystyrene was increased by cold stress, whereas cold-adapted cells remained primarily in planktonic form. Bacterial cell surfaces exhibited electron-donating properties regardless of incubation temperature and became more hydrophilic as temperature decreased from 37 to 4°C. Moreover, the adhesion of cells grown at 4°C correlated with affinity for ethyl acetate, indicating the role of cell surface properties in adhesion.

The increase of apatite layer formation by the poly(3-hydroxybutyrate) surface modification of hydroxyapatite and β-tricalcium phosphate

Energy Technology Data Exchange (ETDEWEB)

Szubert, M., E-mail: mm.szubert@gmail.com [Faculty of Chemical Technology, Poznan University of Technology, Poznan (Poland); Adamska, K. [Faculty of Chemical Technology, Poznan University of Technology, Poznan (Poland); Szybowicz, M. [Faculty of Technical Physics, Poznan University of Technology, Poznan (Poland); Jesionowski, T. [Faculty of Chemical Technology, Poznan University of Technology, Poznan (Poland); Buchwald, T. [Faculty of Technical Physics, Poznan University of Technology, Poznan (Poland); Voelkel, A. [Faculty of Chemical Technology, Poznan University of Technology, Poznan (Poland)

2014-01-01

The aim of this study was the surface modification of hydroxyapatite and β-tricalcium phosphate by poly(3-hydroxybutyrate) grafting and characterization of modificates. The bioactivity examination was carried out by the determination to grow an apatite layer on modified materials during incubation in simulated body fluid at 37 °C. The additional issue taken up in this paper was to investigate the influence of fluid replacement. The process of the surface modification of biomaterials was evaluated by means of infrared and Raman spectroscopy. Formation of the apatite layer was assessed by means of scanning electron microscopy and confirmed by energy dispersive, Raman and Fourier transformed infrared spectroscopy. During exposure in simulated body fluid, the variation of the zeta potential, pH measurement and relative weight was monitored. Examination of scanning electron microscopy micrographs suggests that modification of hydroxyapatite and β-tricalcium phosphate by poly(3-hydroxybutyrate) significantly increases apatite layer formation. Raman spectroscopy evaluation revealed that the formation of the apatite layer was more significant in the case of hydroxyapatite modificate, when compared to the β-tricalcium phosphate modificate. Both modificates were characterized by stable pH, close to the natural pH of human body fluids. Furthermore, we have shown that a weekly changed, simulated body fluid solution increases apatite layer formation. - Highlights: • Surface modification of HA and β-TCP was performed by PHB grafting. • The growth of apatite layer on materials was examined in simulated body fluid (SBF). • The bioactivity of obtained materials was proved. • The replacement of SBF solution plays an important role in the process of apatite formation.

The increase of apatite layer formation by the poly(3-hydroxybutyrate) surface modification of hydroxyapatite and β-tricalcium phosphate

International Nuclear Information System (INIS)

Szubert, M.; Adamska, K.; Szybowicz, M.; Jesionowski, T.; Buchwald, T.; Voelkel, A.

2014-01-01

The aim of this study was the surface modification of hydroxyapatite and β-tricalcium phosphate by poly(3-hydroxybutyrate) grafting and characterization of modificates. The bioactivity examination was carried out by the determination to grow an apatite layer on modified materials during incubation in simulated body fluid at 37 °C. The additional issue taken up in this paper was to investigate the influence of fluid replacement. The process of the surface modification of biomaterials was evaluated by means of infrared and Raman spectroscopy. Formation of the apatite layer was assessed by means of scanning electron microscopy and confirmed by energy dispersive, Raman and Fourier transformed infrared spectroscopy. During exposure in simulated body fluid, the variation of the zeta potential, pH measurement and relative weight was monitored. Examination of scanning electron microscopy micrographs suggests that modification of hydroxyapatite and β-tricalcium phosphate by poly(3-hydroxybutyrate) significantly increases apatite layer formation. Raman spectroscopy evaluation revealed that the formation of the apatite layer was more significant in the case of hydroxyapatite modificate, when compared to the β-tricalcium phosphate modificate. Both modificates were characterized by stable pH, close to the natural pH of human body fluids. Furthermore, we have shown that a weekly changed, simulated body fluid solution increases apatite layer formation. - Highlights: • Surface modification of HA and β-TCP was performed by PHB grafting. • The growth of apatite layer on materials was examined in simulated body fluid (SBF). • The bioactivity of obtained materials was proved. • The replacement of SBF solution plays an important role in the process of apatite formation

Kinetoplastid membrane protein-11 is present in promastigotes and amastigotes of Leishmania amazonensis and its surface expression increases during metacyclogenesis

Directory of Open Access Journals (Sweden)

Denise CS Matos

2010-05-01

Full Text Available Kinetoplastid membrane protein-11 (KMP-11, a protein present in all kinetoplastid protozoa, is considered a potential candidate for a leishmaniasis vaccine. A suitable leishmaniasis vaccine candidate molecule must be expressed in amastigotes, the infective stage for mammals. However, the expression of KMP-11 in Leishmania amastigotes has been a subject of controversy. We evaluated the expression of this molecule in logarithmic and stationary growth phase promastigotes, as well as in amastigotes, of Leishmania amazonensis by immunoblotting, flow cytometry and immunocytochemistry, using a monoclonal antibody against KMP-11. We found that KMP-11 is present in promastigotes and amastigotes. In both stages, the protein was found in association with membrane structures (at the cell surface, flagellar pocket and intracellular vesicles. More importantly, its surface expression is higher in amastigotes than in promastigotes and increases during metacyclogenesis. The increased expression of KMP-11 in metacyclic promastigotes, and especially in amastigotes, indicates a role for this molecule in the parasite relationship with the mammalian host. The presence of this molecule in amastigotes is consistent with the previously demonstrated immunoprotective capacity of vaccine prototypes based on the KMP-11-coding gene and the presence of humoral and cellular immune responses to KMP-11 in Leishmania-infected humans and animals.

Nano-roughening n-side surface of AlGaInP-based LEDs for increasing extraction efficiency

International Nuclear Information System (INIS)

Lee, Y.J.; Lu, T.C.; Kuo, H.C.; Wang, S.C.; Hsu, T.C.; Hsieh, M.H.; Jou, M.J.; Lee, B.J.

2007-01-01

A chemical wet etching technique is presented to form a nano-roughened surface with triangle-like morphology on n-side-up AlGaInP-based LEDs fabricated by adopting adhesive layer bonding scheme. A simple and commonly used H 3 PO 4 -based solution was applied for chemical wet etching. The morphology of nano-roughened surfaces is analyzed by the atomic force microscope (AFM) and significantly related to the enhancement factor of the LED output power. The output power shows 80% increase after optimizing the nano-roughened morphology of n-side surface, as compared to the ordinary flat surface LED

The increase of apatite layer formation by the poly(3-hydroxybutyrate) surface modification of hydroxyapatite and β-tricalcium phosphate.

Science.gov (United States)

Szubert, M; Adamska, K; Szybowicz, M; Jesionowski, T; Buchwald, T; Voelkel, A

2014-01-01

The aim of this study was the surface modification of hydroxyapatite and β-tricalcium phosphate by poly(3-hydroxybutyrate) grafting and characterization of modificates. The bioactivity examination was carried out by the determination to grow an apatite layer on modified materials during incubation in simulated body fluid at 37°C. The additional issue taken up in this paper was to investigate the influence of fluid replacement. The process of the surface modification of biomaterials was evaluated by means of infrared and Raman spectroscopy. Formation of the apatite layer was assessed by means of scanning electron microscopy and confirmed by energy dispersive, Raman and Fourier transformed infrared spectroscopy. During exposure in simulated body fluid, the variation of the zeta potential, pH measurement and relative weight was monitored. Examination of scanning electron microscopy micrographs suggests that modification of hydroxyapatite and β-tricalcium phosphate by poly(3-hydroxybutyrate) significantly increases apatite layer formation. Raman spectroscopy evaluation revealed that the formation of the apatite layer was more significant in the case of hydroxyapatite modificate, when compared to the β-tricalcium phosphate modificate. Both modificates were characterized by stable pH, close to the natural pH of human body fluids. Furthermore, we have shown that a weekly changed, simulated body fluid solution increases apatite layer formation. © 2013.

Characterisation of surface antigens of Strongylus vulgaris of potential immunodiagnostic importance.

Science.gov (United States)

Nichol, C; Masterson, W J

1987-08-01

When antigens prepared by detergent washes of Strongylus vulgaris and Parascaris equorum were probed in an enzyme-linked immunosorbent assay test with horse sera from single species infections of S. vulgaris and P. equorum, a high degree of cross-reaction between the species was demonstrated. Western blot analysis of four common horse nematode species showed a large number of common antigens when probed with horse infection sera. Antisera raised in rabbits against the four species, including S. vulgaris, were also found to cross-react considerably. Rabbit anti-S. vulgaris sera were affinity adsorbed over a series of affinity chromatography columns, bound with cross-reactive surface antigens, to obtain S. vulgaris-specific antisera and thereby identify S. vulgaris-specific antigens by Western blotting. These studies revealed potentially specific antigens of apparent molecular weights of 100,000, 52,000, and 36,000. Of these bands, only the 52 kDa and 36 kDa appeared to be found on the surface as judged by 125I-labelling of intact worms by the Iodogen method, although neither protein was immunoprecipitated by horse infection sera. Finally, immunoprecipitation of in vitro translated proteins derived from larval S. vulgaris RNA suggests that two proteins may be parasite-derived. These findings are discussed both with respect to the surface of S. vulgaris and to the use of these species-specific antigens in immunodiagnosis.

Refined ab initio intermolecular ground-state potential energy surface for the He-C2H2 van der Waals complex

DEFF Research Database (Denmark)

Fernández, Berta; Henriksen, Christian; Farrelly, David

2013-01-01

A refined CCSD(T) intermolecular potential energy surface is developed for the He-C2H2 van der Waals complex. For this, 206 points on the intermolecular potential energy surface, evaluated using the CCSD(T) method and the aug-cc-pVQZ basis set extended with a set of 3s3p2d1f1g midbond functions...

Effects of image charges, interfacial charge discreteness, and surface roughness on the zeta potential of spherical electric double layers.

Science.gov (United States)

Gan, Zecheng; Xing, Xiangjun; Xu, Zhenli

2012-07-21

We investigate the effects of image charges, interfacial charge discreteness, and surface roughness on spherical electric double layer structures in electrolyte solutions with divalent counterions in the setting of the primitive model. By using Monte Carlo simulations and the image charge method, the zeta potential profile and the integrated charge distribution function are computed for varying surface charge strengths and salt concentrations. Systematic comparisons were carried out between three distinct models for interfacial charges: (1) SURF1 with uniform surface charges, (2) SURF2 with discrete point charges on the interface, and (3) SURF3 with discrete interfacial charges and finite excluded volume. By comparing the integrated charge distribution function and the zeta potential profile, we argue that the potential at the distance of one ion diameter from the macroion surface is a suitable location to define the zeta potential. In SURF2 model, we find that image charge effects strongly enhance charge inversion for monovalent interfacial charges, and strongly suppress charge inversion for multivalent interfacial charges. For SURF3, the image charge effect becomes much smaller. Finally, with image charges in action, we find that excluded volumes (in SURF3) suppress charge inversion for monovalent interfacial charges and enhance charge inversion for multivalent interfacial charges. Overall, our results demonstrate that all these aspects, i.e., image charges, interfacial charge discreteness, their excluding volumes, have significant impacts on zeta potentials of electric double layers.

Long- term manure exposure increases soil bacterial community potential for plasmid uptake

DEFF Research Database (Denmark)

Musovic, Sanin; Klümper, Uli; Dechesne, Arnaud

2014-01-01

Microbial communities derived from soils subject to different agronomic treatments were challenged with three broad host range plasmids, RP4, pIPO2tet and pRO101, via solid surface filter matings to assess their permissiveness. Approximately 1 in 10 000 soil bacterial cells could receive and main......Microbial communities derived from soils subject to different agronomic treatments were challenged with three broad host range plasmids, RP4, pIPO2tet and pRO101, via solid surface filter matings to assess their permissiveness. Approximately 1 in 10 000 soil bacterial cells could receive...... and maintain the plasmids. The community permissiveness increased up to 100% in communities derived from manured soil. While the plasmid transfer frequency was significantly influenced by both the type of plasmid and the agronomic treatment, the diversity of the transconjugal pools was purely plasmid dependent...

Bacillus subtilis spore with surface display of paramyosin from Clonorchis sinensis potentializes a promising oral vaccine candidate.

Science.gov (United States)

Sun, Hengchang; Lin, Zhipeng; Zhao, Lu; Chen, Tingjin; Shang, Mei; Jiang, Hongye; Tang, Zeli; Zhou, Xinyi; Shi, Mengchen; Zhou, Lina; Ren, Pengli; Qu, Honglin; Lin, Jinsi; Li, Xuerong; Xu, Jin; Huang, Yan; Yu, Xinbing

2018-03-07

Clonorchiasis caused by Clonorchis sinensis has become increasingly prevalent in recent years. Effective prevention strategies are urgently needed to control this food-borne infectious disease. Previous studies indicated that paramyosin of C. sinensis (CsPmy) is a potential vaccine candidate. We constructed a recombinant plasmid of PEB03-CotC-CsPmy, transformed it into Bacillus subtilis WB600 strain (B.s-CotC-CsPmy), and confirmed CsPmy expression on the spore surface by SDS-PAGE, Western blotting and immunofluorescence assay. The immune response and protective efficacy of the recombinant spore were investigated in BALB/c mice after intragastrical or intraperitoneal immunization. Additionally, biochemical enzyme activities in sera, the intestinal histopathology and gut microflora of spore-treated mice were investigated. CsPmy was successfully expressed on the spore surface and the fusion protein on the spore surface with thermostability. Specific IgG in sera and intestinal mucus were increased after intraperitoneal and intragastrical immunization. The sIgA level in intestinal mucus, feces and bile of B.s-CotC-CsPmy orally treated mice were also significantly raised. Furthermore, numerous IgA-secreting cells were detected in intestinal mucosa of intragastrically immunized mice. No inflammatory injury was observed in the intestinal tissues and there was no significant difference in levels of enzyme-indicated liver function among the groups. Additionally, the diversity and abundance of gut microbiota were not changed after oral immunization. Intragastric and intraperitoneal immunization of B.s-CotC-CsPmy spores in mice resulted in egg reduction rates of 48.3 and 51.2% after challenge infection, respectively. Liver fibrosis degree in B.s-CotC-CsPmy spores treated groups was also significantly reduced. CsPmy expressed on the spore surface maintained its immunogenicity. Both intragastrical and intraperitoneal immunization with B.s-CotC-CsPmy spores induced systemic and

Space potential profiles in ELMO Bumpy Torus (EBT) experiment

International Nuclear Information System (INIS)

Bieniosek, F.M.; Connor, K.A.

1983-01-01

Spatially resolved measurements of the electric space potential in the ELMO Bumpy Torus (EBT) have been made by a heavy ion beam probe. The EBT-I device is characterized by positive potentials in the surface plasma the order of 100 V and by a nearly symmetric potential well in the core plasma of up to 300 V with respect to the surface potential. The EBT-S device has a similar potential structure with well depth and peak potential similar to or greater than that of EBT-I. Peak potential and well depth increase as the edge gas pressure is lowered and as the microwave power is increased. The potential structure is strongly linked to the specific heating geometry. The ambipolar electric field is large enough generally to dominate the core electron neoclassical diffusion. The potential profile is approximately parabolic in the core, which is shown to be a natural consequence of the spatially uniform plasma source function

The preparation, surface structure, zeta potential, surface charge density and photocatalytic activity of TiO2 nanostructures of different shapes

International Nuclear Information System (INIS)

Grover, Inderpreet Singh; Singh, Satnam; Pal, Bonamali

2013-01-01

Titania based nanocatalysts such as sodium titanates of different morphology having superior surface properties are getting wide importance in photocatalysis research. Despite having sodium (Na) contents and its high temperature synthesis (that generally deteriorate the photoreactivity), these Na-titanates often exhibit better photoactivity than P25-TiO 2 catalyst. Hence, this work demonstrated the influence of crystal structure, BET surface area, surface charge, zeta potential (ζ) and metal loading on the photocatalytic activity of as-prepared sodium titanate nanotube (TNT) and titania nanorod (TNR). Straw like hollow orthorhombic-TNT (Na 2 Ti 2 O 5 ·H 2 O) particles (W = 9–12 nm and L = 82–115 nm) and rice like pure anatase-TNR particles (W = 8–13 nm and L = 81–134 nm) are obtained by the hydrothermal treatment of P25-TiO 2 with NaOH, which in fact, altered the net surface charge of TNT and TNR particles. The observed ζ = −2.82 (P25-TiO 2 ), −13.5 (TNT) and −22.5 mV (TNR) are significantly altered by the Ag and Cu deposition. It has been found here that TNT displayed best photocatalytic activity for the imidacloprid insecticide (C 9 H 10 ClN 5 O 2 ) degradation to CO 2 formation under UV irradiation because of its largest surface area 176 m 2 g −1 among the catalysts studied.

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT

DEFF Research Database (Denmark)

Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens Kehlet

2008-01-01

The electrochemical most stable surface structures is investigated as function of pH and potential for Pt, Ag and Ni based on DFT calculations and constructed surface Pourbaix diagrams. It is also explained why metals such as Ag and Ni may be used successfully in alkaline fuel cells but not in ac......The electrochemical most stable surface structures is investigated as function of pH and potential for Pt, Ag and Ni based on DFT calculations and constructed surface Pourbaix diagrams. It is also explained why metals such as Ag and Ni may be used successfully in alkaline fuel cells...... but not in acidic PEM fuel cells. Based on density functional theory calculations we investigate the electrochemically most stable surface structures as a function of pH and electrostatic potential for Pt(111), Ag(111) and Ni(111), and we construct surface Pourbaix diagrams. We study the oxygen reduction reaction......, on the other hand, is constant vs. the standard hydrogen electrode (SHE). For Ag, this means that where the potential for dissolution and ORR are about the same at pH = 0, Ag becomes more stable relative to RHE as pH is increased. Hence the pH dependent stability offers an explanation for the possible use...

Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

Science.gov (United States)

Bellucci, Michael A; Coker, David F

2011-07-28

We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

Potential impact of increased temperature and CO2 on particulate dimethylsulfoniopropionate in the Southeastern Bering Sea

Directory of Open Access Journals (Sweden)

Peter A. Lee

2011-06-01

Full Text Available The potential impact of elevated sea surface temperature (SST and pCO2 on algal community structure and particulate dimethylsulfoniopropionate (DMSPp concentrations in the southeastern Bering Sea was examined using a shipboard “Ecostat” continuous culture system. The ecostat system was used to mimic the conditions projected to exist in the world's oceans by the end of this century (i.e. elevated pCO2 (750 ppm and elevated SST (ambient + 4°C. Two experiments were conducted using natural phytoplankton assemblages from the high-nutrient low-chlorophyll (HNLC central basin and from the middle domain of the southeastern continental shelf. At the HNLC site, the relative abundances of haptophytes and pelagophytes were higher and the relative abundance of diatoms lower under “greenhouse” conditions (i.e. combined 750 ppm CO2 and elevated temperature than control conditions (380 ppm CO2 and ambient temperature. This shift in algal community structure was accompanied by increases in DMSPp (2–3 fold, DMSPp:Chl a (2–3 fold and DMSP:PON (2 fold. At the continental shelf site, the changes in the relative abundances of haptophytes, pelagophytes and diatoms under “greenhouse” conditions were similar to those observed at the HNLC site, with 2.5 fold increases in DMSPp, 50–100% increases in DMSPp:Chl a and 1.8 fold increases in DMSP:PON. At both locations, changes in community structure and the DMSPp parameters were largely driven by increasing temperature. The observed changes were also consistent with the phytoplankton-DMS-albedo climate feedback mechanism proposed in the Charlson-Lovelock-Andreae-Warren (CLAW hypothesis.

Identification of Cell Surface Proteins as Potential Immunotherapy Targets in 12 Pediatric Cancers

Energy Technology Data Exchange (ETDEWEB)

Orentas, Rimas J. [Immunology Section, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD (United States); Yang, James J. [Immunology Section, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD (United States); Oncogenomics Section, Advanced Technology Center, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Gaithersburg, MD (United States); Wen, Xinyu; Wei, Jun S. [Oncogenomics Section, Advanced Technology Center, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Gaithersburg, MD (United States); Mackall, Crystal L. [Immunology Section, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD (United States); Khan, Javed, E-mail: rimas.orentas@nih.gov [Oncogenomics Section, Advanced Technology Center, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Gaithersburg, MD (United States)

2012-12-17

Technological advances now allow us to rapidly produce CARs and other antibody-derived therapeutics targeting cell surface receptors. To maximize the potential of these new technologies, relevant extracellular targets must be identified. The Pediatric Oncology Branch of the NCI curates a freely accessible database of gene expression data for both pediatric cancers and normal tissues, through which we have defined discrete sets of over-expressed transcripts in 12 pediatric cancer subtypes as compared to normal tissues. We coupled gene expression profiles to current annotation databases (i.e., Affymetrix, Gene Ontology, Entrez Gene), in order to categorize transcripts by their sub-cellular location. In this manner we generated a list of potential immune targets expressed on the cell surface, ranked by their difference from normal tissue. Global differences from normal between each of the pediatric tumor types studied varied, indicating that some malignancies expressed transcript sets that were more highly diverged from normal tissues than others. The validity of our approach is seen by our findings for pre-B cell ALL, where targets currently in clinical trials were top-ranked hits (CD19, CD22). For some cancers, reagents already in development could potentially be applied to a new disease class, as exemplified by CD30 expression on sarcomas. Moreover, several potential new targets shared among several pediatric solid tumors are herein identified, such as MCAM (MUC18), metadherin (MTDH), and glypican-2 (GPC2). These targets have been identified at the mRNA level and are yet to be validated at the protein level. The safety of targeting these antigens has yet to be demonstrated and therefore the identified transcripts should be considered preliminary candidates for new CAR and therapeutic antibody targets. Prospective candidate targets will be evaluated by proteomic analysis including Westerns and immunohistochemistry of normal and tumor tissues.

Stabilized quasi-Newton optimization of noisy potential energy surfaces

Energy Technology Data Exchange (ETDEWEB)

Schaefer, Bastian; Goedecker, Stefan, E-mail: stefan.goedecker@unibas.ch [Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel (Switzerland); Alireza Ghasemi, S. [Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, IR-Zanjan (Iran, Islamic Republic of); Roy, Shantanu [Computational and Systems Biology, Biozentrum, University of Basel, CH-4056 Basel (Switzerland)

2015-01-21

Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

Stabilized quasi-Newton optimization of noisy potential energy surfaces

International Nuclear Information System (INIS)

Schaefer, Bastian; Goedecker, Stefan; Alireza Ghasemi, S.; Roy, Shantanu

2015-01-01

Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods

Evaluation of potential surface rupture and review of current seismic hazards program at the Los Alamos National Laboratory. Final report

International Nuclear Information System (INIS)

1991-01-01

This report summarizes the authors review and evaluation of the existing seismic hazards program at Los Alamos National Laboratory (LANL). The report recommends that the original program be augmented with a probabilistic analysis of seismic hazards involving assignment of weighted probabilities of occurrence to all potential sources. This approach yields a more realistic evaluation of the likelihood of large earthquake occurrence particularly in regions where seismic sources may have recurrent intervals of several thousand years or more. The report reviews the locations and geomorphic expressions of identified fault lines along with the known displacements of these faults and last know occurrence of seismic activity. Faults are mapped and categorized into by their potential for actual movement. Based on geologic site characterization, recommendations are made for increased seismic monitoring; age-dating studies of faults and geomorphic features; increased use of remote sensing and aerial photography for surface mapping of faults; the development of a landslide susceptibility map; and to develop seismic design standards for all existing and proposed facilities at LANL

NOx Direct Decomposition: Potentially Enhanced Thermodynamics and Kinetics on Chemically Modified Ferroelectric Surfaces

Science.gov (United States)

Kakekhani, Arvin; Ismail-Beigi, Sohrab

2014-03-01

NOx are regulated pollutants produced during automotive combustion. As part of an effort to design catalysts for NOx decomposition that operate in oxygen rich environment and permit greater fuel efficiency, we study chemistry of NOx on (001) ferroelectric surfaces. Changing the polarization at such surfaces modifies electronic properties and leads to switchable surface chemistry. Using first principles theory, our previous work has shown that addition of catalytic RuO2 monolayer on ferroelectric PbTiO3 surface makes direct decomposition of NO thermodynamically favorable for one polarization. Furthermore, the usual problem of blockage of catalytic sites by strong oxygen binding is overcome by flipping polarization that helps desorb the oxygen. We describe a thermodynamic cycle for direct NO decomposition followed by desorption of N2 and O2. We provide energy barriers and transition states for key steps of the cycle as well as describing their dependence on polarization direction. We end by pointing out how a switchable order parameter of substrate,in this case ferroelectric polarization, allows us to break away from some standard compromises for catalyst design(e.g. the Sabatier principle). This enlarges the set of potentially catalytic metals. Primary support from Toyota Motor Engineering and Manufacturing, North America, Inc.

Assessing of landscape potential for water management regarding its surface water (using the example of the micro-region Minčol

Directory of Open Access Journals (Sweden)

Kunáková Lucia

2016-06-01

Full Text Available The presence of water is one of the decisive factors of landscape’s natural potential. Water affects landscape’s predisposition for agricultural production, water supply available to the wide population and industry (the most important is the yield of water resources. Ponds, lakes and other water areas are zones of recreation and relaxation. Near sources mineral water, several world-famous spas were build. Waterways are also used to generate electricity. Geothermal underground water represents a very significant landscape potential. Determining hydrological potential of the area is important for the regional development. This paper assesses the landscape potential for water management regarding its surface waters in the micro-region Minčol. The micro-region was divided by a square grid, and for each square, we determined the appropriateness of this potential based on score points. The determining evaluation criteria were static reserves of surface water, waterway ranking and annual average discharge. First, we determined the significance (value of individual criteria (classification characteristics, and then we calculated the values of individual classifiers, which were then multiplied by the value of the individual classifier intervals. The summary of points in each square belongs to a particular degree of suitability for water management based on surface waters. The potential was divided into five degrees (intervals: very unfavourable potential, unfavourable potential, moderately favourable potential, favourable potential and very favourable potential.

Exact analytical modeling of magnetic vector potential in surface inset permanent magnet DC machines considering magnet segmentation

Science.gov (United States)

Jabbari, Ali

2018-01-01

Surface inset permanent magnet DC machine can be used as an alternative in automation systems due to their high efficiency and robustness. Magnet segmentation is a common technique in order to mitigate pulsating torque components in permanent magnet machines. An accurate computation of air-gap magnetic field distribution is necessary in order to calculate machine performance. An exact analytical method for magnetic vector potential calculation in surface inset permanent magnet machines considering magnet segmentation has been proposed in this paper. The analytical method is based on the resolution of Laplace and Poisson equations as well as Maxwell equation in polar coordinate by using sub-domain method. One of the main contributions of the paper is to derive an expression for the magnetic vector potential in the segmented PM region by using hyperbolic functions. The developed method is applied on the performance computation of two prototype surface inset magnet segmented motors with open circuit and on load conditions. The results of these models are validated through FEM method.

Vibrational spectroscopic study of pH dependent solvation at a Ge(100)-water interface during an electrode potential triggered surface termination transition

Science.gov (United States)

Niu, Fang; Rabe, Martin; Nayak, Simantini; Erbe, Andreas

2018-06-01

The charge-dependent structure of interfacial water at the n-Ge(100)-aqueous perchlorate interface was studied by controlling the electrode potential. Specifically, a joint attenuated total reflection infrared spectroscopy and electrochemical experiment was used in 0.1M NaClO4 at pH ≈ 1-10. The germanium surface transformation to an H-terminated surface followed the thermodynamic Nernstian pH dependence and was observed throughout the entire pH range. A singular value decomposition-based spectra deconvolution technique coupled to a sigmoidal transition model for the potential dependence of the main components in the spectra shows the surface transformation to be a two-stage process. The first stage was observed together with the first appearance of Ge-H stretching modes in the spectra and is attributed to the formation of a mixed surface termination. This transition was reversible. The second stage occurs at potentials ≈0.1-0.3 V negative of the first one, shows a hysteresis in potential, and is attributed to the formation of a surface with maximum Ge-H coverage. During the surface transformation, the surface becomes hydrophobic, and an effective desolvation layer, a "hydrophobic gap," developed with a thickness ≈1-3 Å. The largest thickness was observed near neutral pH. Interfacial water IR spectra show a loss of strongly hydrogen-bound water molecules compared to bulk water after the surface transformation, and the appearance of "free," non-hydrogen bound OH groups, throughout the entire pH range. Near neutral pH at negative electrode potentials, large changes at wavenumbers below 1000 cm-1 were observed. Librational modes of water contribute to the observed changes, indicating large changes in the water structure.

On quantum motion of particle in linear potential bounded by perfectly reflecting plane and parabolic surfaces

International Nuclear Information System (INIS)

Pokotilovskij, Yu.N.

1999-01-01

The motion of a particle in the linear potential bounded by an inclined plane or parabolic surfaces is considered. The quantization of energy and wave functions is obtained numerically by the separation of the variables method

Land surface temperature as potential indicator of burn severity in forest Mediterranean ecosystems

Science.gov (United States)

Quintano, C.; Fernández-Manso, A.; Calvo, L.; Marcos, E.; Valbuena, L.

2015-04-01

Forest fires are one of the most important causes of environmental alteration in Mediterranean countries. Discrimination of different degrees of burn severity is critical for improving management of fire-affected areas. This paper aims to evaluate the usefulness of land surface temperature (LST) as potential indicator of burn severity. We used a large convention-dominated wildfire, which occurred on 19-21 September, 2012 in Northwestern Spain. From this area, a 1-year series of six LST images were generated from Landsat 7 Enhanced Thematic Mapper (ETM+) data using a single channel algorithm. Further, the Composite Burn Index (CBI) was measured in 111 field plots to identify the burn severity level (low, moderate, and high). Evaluation of the potential relationship between post-fire LST and ground measured CBI was performed by both correlation analysis and regression models. Correlation coefficients were higher in the immediate post-fire LST images, but decreased during the fall of 2012 and increased again with a second maximum value in summer, 2013. A linear regression model between post-fire LST and CBI allowed us to represent spatially predicted CBI (R-squaredadj > 85%). After performing an analysis of variance (ANOVA) between post-fire LST and CBI, a Fisher's least significant difference test determined that two burn severity levels (low-moderate and high) could be statistically distinguished. The identification of such burn severity levels is sufficient and useful to forest managers. We conclude that summer post-fire LST from moderate resolution satellite data may be considered as a valuable indicator of burn severity for large fires in Mediterranean forest ecosytems.

Modifying TiO{sub 2} surface architecture by oxygen plasma to increase dye sensitized solar cell efficiency

Energy Technology Data Exchange (ETDEWEB)

Rajmohan, Gayathri Devi [Institute for Frontier Materials, Deakin University, Geelong Waurn Ponds, Victoria 3216 (Australia); Dai, Xiujuan J., E-mail: jane.dai@deakin.edu.au [Institute for Frontier Materials, Deakin University, Geelong Waurn Ponds, Victoria 3216 (Australia); Tsuzuki, Takuya; Lamb, Peter R. [Institute for Frontier Materials, Deakin University, Geelong Waurn Ponds, Victoria 3216 (Australia); Plessis, Johan du [School of Applied Sciences, RMIT University, GPO Box 2476 V, Melbourne, Victoria 3001 (Australia); Huang, Fuzhi; Cheng, Yi-Bing [Department of Materials Engineering, Monash University, Melbourne, Victoria 3800 (Australia)

2013-10-31

Oxygen plasma treatment of TiO{sub 2} films has been used to improve the efficiency of dye sensitized solar cells. Both a commercial TiO{sub 2} sample and a TiO{sub 2} thin film synthesized by a sol-gel technique were treated using a custom built inductively coupled plasma apparatus. X-ray photoelectron spectroscopy revealed that oxygen-plasma treatment increased the number of oxygen functional groups (hydroxyl groups) and introduced some Ti{sup 3+} species on the surface of TiO{sub 2}. A sample solar cell with plasma treated TiO{sub 2} showed an overall solar-to-electricity conversion efficiency of 4.3%, about a 13% increase over untreated TiO{sub 2}. The photon conversion efficiency for the plasma treated TiO{sub 2} was 34% higher than untreated TiO{sub 2}. This enhanced cell-performance is partly due to increased dye adsorption from an increase in surface oxygen functional groups and also may be partly due to Ti{sup 3+} states on the surface of TiO{sub 2}. - Highlights: • Oxygen plasma is used to generate hydroxyl groups on the surface of TiO{sub 2} • Parallel study was conducted using a spin coated TiO{sub 2} and a Commercial TiO{sub 2} film. • The plasma functionalization caused increased dye uptake. • Some species in Ti{sup 3+} state are also generated after oxygen plasma. • Dye sensitised solar cell with functionalised electrode showed improved efficiency.

Surface recombination of oxygen atoms in O2 plasma at increased pressure: II. Vibrational temperature and surface production of ozone

Science.gov (United States)

Lopaev, D. V.; Malykhin, E. M.; Zyryanov, S. M.

2011-01-01

Ozone production in an oxygen glow discharge in a quartz tube was studied in the pressure range of 10-50 Torr. The O3 density distribution along the tube diameter was measured by UV absorption spectroscopy, and ozone vibrational temperature TV was found comparing the calculated ab initio absorption spectra with the experimental ones. It has been shown that the O3 production mainly occurs on a tube surface whereas ozone is lost in the tube centre where in contrast the electron and oxygen atom densities are maximal. Two models were used to analyse the obtained results. The first one is a kinetic 1D model for the processes occurring near the tube walls with the participation of the main particles: O(3P), O2, O2(1Δg) and O3 molecules in different vibrational states. The agreement of O3 and O(3P) density profiles and TV calculated in the model with observed ones was reached by varying the single model parameter—ozone production probability (\\gamma_{O_{3}}) on the quartz tube surface on the assumption that O3 production occurs mainly in the surface recombination of physisorbed O(3P) and O2. The phenomenological model of the surface processes with the participation of oxygen atoms and molecules including singlet oxygen molecules was also considered to analyse \\gamma_{O_{3}} data obtained in the kinetic model. A good agreement between the experimental data and the data of both models—the kinetic 1D model and the phenomenological surface model—was obtained in the full range of the studied conditions that allowed consideration of the ozone surface production mechanism in more detail. The important role of singlet oxygen in ozone surface production was shown. The O3 surface production rate directly depends on the density of physisorbed oxygen atoms and molecules and can be high with increasing pressure and energy inputted into plasma while simultaneously keeping the surface temperature low enough. Using the special discharge cell design, such an approach opens up the

Surface recombination of oxygen atoms in O2 plasma at increased pressure: II. Vibrational temperature and surface production of ozone

International Nuclear Information System (INIS)

Lopaev, D V; Malykhin, E M; Zyryanov, S M

2011-01-01

Ozone production in an oxygen glow discharge in a quartz tube was studied in the pressure range of 10-50 Torr. The O 3 density distribution along the tube diameter was measured by UV absorption spectroscopy, and ozone vibrational temperature T V was found comparing the calculated ab initio absorption spectra with the experimental ones. It has been shown that the O 3 production mainly occurs on a tube surface whereas ozone is lost in the tube centre where in contrast the electron and oxygen atom densities are maximal. Two models were used to analyse the obtained results. The first one is a kinetic 1D model for the processes occurring near the tube walls with the participation of the main particles: O( 3 P), O 2 , O 2 ( 1 Δ g ) and O 3 molecules in different vibrational states. The agreement of O 3 and O( 3 P) density profiles and T V calculated in the model with observed ones was reached by varying the single model parameter-ozone production probability (γ O 3 ) on the quartz tube surface on the assumption that O 3 production occurs mainly in the surface recombination of physisorbed O( 3 P) and O 2 . The phenomenological model of the surface processes with the participation of oxygen atoms and molecules including singlet oxygen molecules was also considered to analyse γ O 3 data obtained in the kinetic model. A good agreement between the experimental data and the data of both models-the kinetic 1D model and the phenomenological surface model-was obtained in the full range of the studied conditions that allowed consideration of the ozone surface production mechanism in more detail. The important role of singlet oxygen in ozone surface production was shown. The O 3 surface production rate directly depends on the density of physisorbed oxygen atoms and molecules and can be high with increasing pressure and energy inputted into plasma while simultaneously keeping the surface temperature low enough. Using the special discharge cell design, such an approach opens up

Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Taller, Stephen A. [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States); Bai, Xian-Ming, E-mail: xianming.bai@inl.gov [Fuels Modeling and Simulation Department, Idaho National Laboratory, Idaho Falls, ID 83415 (United States)

2013-11-15

The irradiation in nuclear reactors creates many point defects and defect clusters in uranium dioxide (UO{sub 2}) and their evolution severely degrades the thermal and mechanical properties of the nuclear fuels. Previously many empirical interatomic potentials have been developed for modeling defect production and evolution in UO{sub 2}. However, the properties of defect clusters and extended defects are usually not fitted into these potentials. In this work nine interatomic potentials for UO{sub 2} are examined by using molecular statics and molecular dynamics to assess their applicability in predicting the properties of various types of defect clusters in UO{sub 2}. The binding energies and structures for these defect clusters have been evaluated for each potential. In addition, the surface energies of voids of different radii and (1 1 0) flat surfaces predicted by these potentials are also evaluated. It is found that both good agreement and significant discrepancies exist for these potentials in predicting these properties. For oxygen interstitial clusters, these potentials predict significantly different defect cluster structures and stabilities; For defect clusters consisting of both uranium and oxygen defects, the prediction is in better agreement; The surface energies predicted by these potentials have significant discrepancies, and some of them are much higher than the experimentally measured values. The results from this work can provide insight on interpreting the outcome of atomistic modeling of defect production using these potentials and may provide guidelines for choosing appropriate potential models to study problems of interest in UO{sub 2}.

Exploring the therapeutic potential of Ayahuasca: acute intake increases mindfulness-related capacities.

Science.gov (United States)

Soler, Joaquim; Elices, Matilde; Franquesa, Alba; Barker, Steven; Friedlander, Pablo; Feilding, Amanda; Pascual, Juan C; Riba, Jordi

2016-03-01

Ayahuasca is a psychotropic plant tea used for ritual purposes by the indigenous populations of the Amazon. In the last two decades, its use has expanded worldwide. The tea contains the psychedelic 5-HT2A receptor agonist N,N-dimethyltryptamine (DMT), plus β-carboline alkaloids with monoamine-oxidase-inhibiting properties. Acute administration induces an introspective dream-like experience characterized by visions and autobiographic and emotional memories. Studies of long-term users have suggested its therapeutic potential, reporting that its use has helped individuals abandon the consumption of addictive drugs. Furthermore, recent open-label studies in patients with treatment-resistant depression found that a single ayahuasca dose induced a rapid antidepressant effect that was maintained weeks after administration. Here, we conducted an exploratory study of the psychological mechanisms that could underlie the beneficial effects of ayahuasca. We assessed a group of 25 individuals before and 24 h after an ayahuasca session using two instruments designed to measure mindfulness capacities: The Five Facets Mindfulness Questionnaire (FFMQ) and the Experiences Questionnaire (EQ). Ayahuasca intake led to significant increases in two facets of the FFMQ indicating a reduction in judgmental processing of experiences and in inner reactivity. It also led to a significant increase in decentering ability as measured by the EQ. These changes are classic goals of conventional mindfulness training, and the scores obtained are in the range of those observed after extensive mindfulness practice. The present findings support the claim that ayahuasca has therapeutic potential and suggest that this potential is due to an increase in mindfulness capacities.

Energy and Momentum Relaxation Times of 2D Electrons Due to Near Surface Deformation Potential Scattering

Science.gov (United States)

Pipa, Viktor; Vasko, Fedor; Mitin, Vladimir

1997-03-01

The low temperature energy and momentum relaxation rates of 2D electron gas placed near the free or clamped surface of a semi-infinit sample are calculated. To describe the electron-acoustic phonon interaction with allowance of the surface effect the method of elasticity theory Green functions was used. This method allows to take into account the reflection of acoustic waves from the surface and related mutual conversion of LA and TA waves. It is shown that the strength of the deformation potential scattering at low temperatures substantially depends on the mechanical conditions at the surface: relaxation rates are suppressed for the free surface while for the rigid one the rates are enhanced. The dependence of the conductivity on the distance between the 2D layer and the surface is discussed. The effect is most pronounced in the range of temperatures 2 sl pF < T < (2 hbar s_l)/d, where pF is the Fermi momentum, sl is the velocity of LA waves, d is the width of the quantum well.

The Potential for Using Gamification in Academic Libraries in Order to Increase Student Engagement and Achievement

Directory of Open Access Journals (Sweden)

Andrew Walsh

2014-06-01

Full Text Available This paper discusses the potential benefits of using gamification techniques to increase student engagement with library resources. It outlines the link between student use of library resources and academic achievement, and suggests that gamification has to potential to increase usage of resources, which may also increase academic achievement. Some early findings from an implementation of a gamification project, Lemontree, are also discussed in which students reported increased usage of library resources and their acceptance of gamification techniques in Higher Education.

Analyzing the Potential for Unmanned Aerial Systems (UAS) Photogrammetry in Estimating Surface Deformations at a Geothermal Fiel

Science.gov (United States)

Pai, H.; Burnett, J.; Sladek, C.; Wing, M.; Feigl, K. L.; Selker, J. S.; Tyler, S.; Team, P.

2016-12-01

UAS systems equipped with a variety of spectral imaging devices are increasingly incorporated in spatial environmental assessments of continental surfaces (e.g., digital elevation maps, vegetative coverage classifications, surface temperatures). This presented work performed by the UAS team at the Center for Transformative Environmental Monitoring Programs (AirCTEMPS) examines the potential to measure small (sub-cm) deformation from a geothermal injection experiment at Brady's geothermal field in western Nevada (USA). Areal mapping of the 700 x 270 m area of interest was conducted with a nadir pointing Sony A5100 digital camera onboard an autopiloted quadcopter. A total of 16 ground control points were installed using a TopCon GR3 GPS receiver. Two such mapping campaigns were conducted with one before and one after an anticipated surface deformation event. A digital elevation map (DEM) for each time period was created from over 1500 images having 80% overlap/sidelap by using structure from motion (SfM) via Agisoft Photoscan software. The resulting DEM resolution was 8 mm/pixel with residual aerial triangulation errors was < 5 mm. We present preliminary results from an optimized workflow which achieved errors and average differential DEM heights between campaigns at the cm-scale which is broader than the maximum expected deformation. Despite the disconnect between error and deformation severity, this study presents a unique application of sub-cm UAS-based DEMs and further distinguishes itself by comparing results to concurrent Interferometric Synthetic Radar (InSAR). The intent of our study and presentation of results is to streamline, cross-validate, and share methods to encourage further adoption of UAS imagery into the standard toolkit for environmental surface sensing across spatial scales.

The Role of Water Distribution Controlled by Transmembrane Potentials in the Cytochrome c-Cardiolipin Interaction: Revealing from Surface-Enhanced Infrared Absorption Spectroscopy.

Science.gov (United States)

Zeng, Li; Wu, Lie; Liu, Li; Jiang, Xiue

2017-11-02

The interaction of cytochrome c (cyt c) with cardiolipin (CL) plays a crucial role in apoptotic functions, however, the changes of the transmembrane potential in governing the protein behavior at the membrane-water interface have not been studied due to the difficulties in simultaneously monitoring the interaction and regulating the electric field. Herein, surface-enhanced infrared absorption (SEIRA) spectroelectrochemistry is employed to study the mechanism of how the transmembrane potentials control the interaction of cyt c with CL membranes by regulating the electrode potentials of an Au film. When the transmembrane potential decreases, the water content at the interface of the membranes can be increased to slow down protein adsorption through decreasing the hydrogen-bond and hydrophobic interactions, but regulates the redox behavior of CL-bound cyt c through a possible water-facilitated proton-coupled electron transfer process. Our results suggest that the potential drop-induced restructure of the CL conformation and the hydration state could modify the structure and function of CL-bound cyt c on the lipid membrane. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

DEFF Research Database (Denmark)

Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

2012-01-01

to the axis perpendicular to the phenylacetylene plane and containing the center of mass. The calculated interaction energy is -418.9 cm(-1). To check further the potential, we obtain the rovibrational spectrum of the complex and the results are compared to the available experimental data. (C) 2012 American......We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set...... extended with a series of 3s3p2d1flg midbond functions. The potential is characterized by two equivalent global minima where the Ar atom is located above and below the phenylacetylene plane at a distance of 3.5781 angstrom from the molecular center of mass and at an angle of 9.08 degrees with respect...

Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone

Energy Technology Data Exchange (ETDEWEB)

Mauguière, Frédéric A. L., E-mail: frederic.mauguiere@bristol.ac.uk; Collins, Peter, E-mail: peter.collins@bristol.ac.uk; Wiggins, Stephen, E-mail: stephen.wiggins@mac.com [School of Mathematics, University of Bristol, Bristol BS8 1TW (United Kingdom); Kramer, Zeb C., E-mail: zebcolterkramer@gmail.com; Ezra, Gregory S., E-mail: gse1@cornell.edu [Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, New York 14853 (United States); Carpenter, Barry K., E-mail: carpenterb1@cardiff.ac.uk [School of Chemistry, Cardiff University, Cardiff CF10 3AT (United Kingdom); Farantos, Stavros C., E-mail: farantos@iesl.forth.gr [Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, and Department of Chemistry, University of Crete, Iraklion 711 10, Crete (Greece)

2016-02-07

We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori, it is possible to define phase space dividing surfaces that are analogous to the dividing surfaces governing transition from reactants to products near a critical point of the potential energy surface. We investigate the problem of capture of an atom by a diatomic molecule and show that a normally hyperbolic invariant manifold exists at large atom-diatom distances, away from any critical points on the potential. This normally hyperbolic invariant manifold is the anchor for the construction of a dividing surface in phase space, which defines the outer or loose transition state governing capture dynamics. We present an algorithm for sampling an approximate capture dividing surface, and apply our methods to the recombination of the ozone molecule. We treat both 2 and 3 degrees of freedom models with zero total angular momentum. We have located the normally hyperbolic invariant manifold from which the orbiting (outer) transition state is constructed. This forms the basis for our analysis of trajectories for ozone in general, but with particular emphasis on the roaming trajectories.

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

Science.gov (United States)

Mesin, Luca

2015-02-01

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

Integrated CLOS and PN Guidance for Increased Effectiveness of Surface to Air Missiles

Directory of Open Access Journals (Sweden)

Binte Fatima Tuz ZAHRA

2017-06-01

Full Text Available In this paper, a novel approach has been presented to integrate command to line-of-sight (CLOS guidance and proportional navigation (PN guidance in order to reduce miss distance and to increase the effectiveness of surface to air missiles. Initially a comparison of command to line-of-sight guidance and proportional navigation has been presented. Miss distance, variation of angle-of-attack, normal and lateral accelerations and error of missile flight path from direct line-of-sight have been used as noteworthy criteria for comparison of the two guidance laws. Following this comparison a new approach has been proposed for determining the most suitable guidance gains in order to minimize miss distance and improve accuracy of the missile in delivering the warhead, while using CLOS guidance. This proposed technique is based on constrained nonlinear minimization to optimize the guidance gains. CLOS guidance has a further limitation of significant increase in normal and lateral acceleration demands during the terminal phase of missile flight. Furthermore, at large elevation angles, the required angle-of-attack during the terminal phase increases beyond design specifications. Subsequently, a missile with optical sensors only and following just the CLOS guidance has less likelihood to hit high speed targets beyond 45º in elevation plane. A novel approach has thus been proposed to overcome such limitations of CLOS-only guidance for surface to air missiles. In this approach, an integrated guidance algorithm has been proposed whereby the initial guidance law during rocket motor burnout phase remains CLOS, whereas immediately after this phase, the guidance law is automatically switched to PN guidance. This integrated approach has not only resulted in slight increase in range of the missile but also has significantly improved its likelihood to hit targets beyond 30 degrees in elevation plane, thus successfully overcoming various limitations of CLOS

A potential benefit of albinism in Astyanax cavefish: downregulation of the oca2 gene increases tyrosine and catecholamine levels as an alternative to melanin synthesis.

Science.gov (United States)

Bilandžija, Helena; Ma, Li; Parkhurst, Amy; Jeffery, William R

2013-01-01

Albinism, the loss of melanin pigmentation, has evolved in a diverse variety of cave animals but the responsible evolutionary mechanisms are unknown. In Astyanax mexicanus, which has a pigmented surface dwelling form (surface fish) and several albino cave-dwelling forms (cavefish), albinism is caused by loss of function mutations in the oca2 gene, which operates during the first step of the melanin synthesis pathway. In addition to albinism, cavefish have evolved differences in behavior, including feeding and sleep, which are under the control of the catecholamine system. The catecholamine and melanin synthesis pathways diverge after beginning with the same substrate, L-tyrosine. Here we describe a novel relationship between the catecholamine and melanin synthesis pathways in Astyanax. Our results show significant increases in L-tyrosine, dopamine, and norepinephrine in pre-feeding larvae and adult brains of Pachón cavefish relative to surface fish. In addition, norepinephrine is elevated in cavefish adult kidneys, which contain the teleost homologs of catecholamine synthesizing adrenal cells. We further show that the oca2 gene is expressed during surface fish development but is downregulated in cavefish embryos. A key finding is that knockdown of oca2 expression in surface fish embryos delays the development of pigmented melanophores and simultaneously increases L-tyrosine and dopamine. We conclude that a potential evolutionary benefit of albinism in Astyanax cavefish may be to provide surplus L-tyrosine as a precursor for the elevated catecholamine synthesis pathway, which could be important for adaptation to the challenging cave environment.

A potential benefit of albinism in Astyanax cavefish: downregulation of the oca2 gene increases tyrosine and catecholamine levels as an alternative to melanin synthesis.

Directory of Open Access Journals (Sweden)

Helena Bilandžija

Full Text Available Albinism, the loss of melanin pigmentation, has evolved in a diverse variety of cave animals but the responsible evolutionary mechanisms are unknown. In Astyanax mexicanus, which has a pigmented surface dwelling form (surface fish and several albino cave-dwelling forms (cavefish, albinism is caused by loss of function mutations in the oca2 gene, which operates during the first step of the melanin synthesis pathway. In addition to albinism, cavefish have evolved differences in behavior, including feeding and sleep, which are under the control of the catecholamine system. The catecholamine and melanin synthesis pathways diverge after beginning with the same substrate, L-tyrosine. Here we describe a novel relationship between the catecholamine and melanin synthesis pathways in Astyanax. Our results show significant increases in L-tyrosine, dopamine, and norepinephrine in pre-feeding larvae and adult brains of Pachón cavefish relative to surface fish. In addition, norepinephrine is elevated in cavefish adult kidneys, which contain the teleost homologs of catecholamine synthesizing adrenal cells. We further show that the oca2 gene is expressed during surface fish development but is downregulated in cavefish embryos. A key finding is that knockdown of oca2 expression in surface fish embryos delays the development of pigmented melanophores and simultaneously increases L-tyrosine and dopamine. We conclude that a potential evolutionary benefit of albinism in Astyanax cavefish may be to provide surplus L-tyrosine as a precursor for the elevated catecholamine synthesis pathway, which could be important for adaptation to the challenging cave environment.

Remote measurement of surface roughness, surface reflectance, and body reflectance with LiDAR.

Science.gov (United States)

Li, Xiaolu; Liang, Yu

2015-10-20

Light detection and ranging (LiDAR) intensity data are attracting increasing attention because of the great potential for use of such data in a variety of remote sensing applications. To fully investigate the data potential for target classification and identification, we carried out a series of experiments with typical urban building materials and employed our reconstructed built-in-lab LiDAR system. Received intensity data were analyzed on the basis of the derived bidirectional reflectance distribution function (BRDF) model and the established integration method. With an improved fitting algorithm, parameters involved in the BRDF model can be obtained to depict the surface characteristics. One of these parameters related to surface roughness was converted to a most used roughness parameter, the arithmetical mean deviation of the roughness profile (Ra), which can be used to validate the feasibility of the BRDF model in surface characterizations and performance evaluations.

Poloidally asymmetric potential increases in tokamak scrape-off layer plasmas by radiofrequency power

International Nuclear Information System (INIS)

Diebold, D.A.; Majeski, R.; Tanaka, T.

1992-01-01

Langmuir probe data are presented which show poloidally asymmetric increases in floating potential, electron temperature and, hence, plasma potential on magnetic field lines which map to the Faraday shield of an ICRF antenna in a medium size tokamak, Phaedrus-T, during radiofrequency power injection. These data are consistent with and suggestive of the existence of radiofrequency generated sheath voltages on those field lines. (author). Letter-to-the-editor. 20 refs, 3 figs

Interpretation of colloidal dyeing of polyester fabrics pretreated with ethyl xanthogenate in terms of zeta potential and surface free energy balance.

Science.gov (United States)

Espinosa-Jiménez, M; Padilla-Weigand, R; Ontiveros-Ortega, A; Ramos-Tejada, M M; Perea-Carpio, R

2003-09-15

Data are presented on the adsorption of the colloidal dye Disperse Blue 3 onto polyester fabric (Dacron 54, Stile 777), the fabric being pretreated with different amounts of the surfactant potassium ethyl xanthogenate (PEX). This study has been made by means of both the evolution of the zeta potential of the fiber/dye interface and the behaviour of the surface free energy components of the above systems. The kinetics of adsorption of the process of dyeing, using 10(-4) M of PEX in the pretreatment of the fabric, shows that increasing temperature of adsorption decrease the amount of colloidal dye adsorbed onto the fabric. This fact shows that the principal mechanism involved in this adsorption process is physical in nature. The adsorption isotherms of the colloidal dye onto polyester pretreated with different amounts of PEX, shows that the adsorption of the dye is favored with the increase in the concentration of the surfactant used in the pretreatment. This fact shows that the pretreatment with PEX is a very interesting aspect of interest in textile industry. The zeta potential of the system fabric/surfactant shows that this parameter is negative (about -25 mV) for the untreated fiber and decreases in absolute value for increasing concentration of the surfactant on the fiber, the value of the zeta potential of the system being -5 mV for 10(-2) M of PEX. This behavior can be explained for the chemical reaction nucleophilic attack between the carboxyl groups of polyester, ionized at pH 8, and the thiocarbonyl group of the xanthogenate ion. On the other hand, the zeta potential of the system polyester pretreated with PEX/Disperse Blue 3 at increasing concentrations of the surfactant and the dye shows that this parameter increases its negative value strongly with increasing concentration of the surfactant used in the treatment. This can be explained for the hydrogen bonds between the hydroxy groups of the dye and the S- ions of the thiocarbonyl group of the surfactant

Estimation of daily global solar radiation as a function of the solar energy potential at soil surface

International Nuclear Information System (INIS)

Pereira, A.B.; Vrisman, A.L.; Galvani, E.

2002-01-01

The solar radiation received at the surface of the earth, apart from its relevance to several daily human activities, plays an important role in the growth and development of plants. The aim of the current work was to develop and gauge an estimation model for the evaluation of the global solar radiation flux density as a function of the solar energy potential at soil surface. Radiometric data were collected at Ponta Grossa, PR, Brazil (latitude 25°13' S, longitude 50°03' W, altitude 880 m). Estimated values of solar energy potential obtained as a function of only one measurement taken at solar noon time were confronted with those measured by a Robitzsch bimetalic actinograph, for days that presented insolation ratios higher than 0.85. This data set was submitted to a simple linear regression analysis, having been obtained a good adjustment between observed and calculated values. For the estimation of the coefficients a and b of Angström's equation, the method based on the solar energy potential at soil surface was used for the site under study. The methodology was efficient to assess the coefficients, aiming at the determination of the global solar radiation flux density, whith quickness and simplicity, having also found out that the criterium for the estimation of the solar energy potential is equivalent to that of the classical methodology of Angström. Knowledge of the available solar energy potential and global solar radiation flux density is of great importance for the estimation of the maximum atmospheric evaporative demand, of water consumption by irrigated crops, and also for building solar engineering equipment, such as driers, heaters, solar ovens, refrigerators, etc [pt

Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

Directory of Open Access Journals (Sweden)

Krishnamoorthy Arumugam

2014-04-01

Full Text Available Applications of redox processes range over a number of scientific fields. This review article summarizes the theory behind the calculation of redox potentials in solution for species such as organic compounds, inorganic complexes, actinides, battery materials, and mineral surface-bound-species. Different computational approaches to predict and determine redox potentials of electron transitions are discussed along with their respective pros and cons for the prediction of redox potentials. Subsequently, recommendations are made for certain necessary computational settings required for accurate calculation of redox potentials. This article reviews the importance of computational parameters, such as basis sets, density functional theory (DFT functionals, and relativistic approaches and the role that physicochemical processes play on the shift of redox potentials, such as hydration or spin orbit coupling, and will aid in finding suitable combinations of approaches for different chemical and geochemical applications. Identifying cost-effective and credible computational approaches is essential to benchmark redox potential calculations against experiments. Once a good theoretical approach is found to model the chemistry and thermodynamics of the redox and electron transfer process, this knowledge can be incorporated into models of more complex reaction mechanisms that include diffusion in the solute, surface diffusion, and dehydration, to name a few. This knowledge is important to fully understand the nature of redox processes be it a geochemical process that dictates natural redox reactions or one that is being used for the optimization of a chemical process in industry. In addition, it will help identify materials that will be useful to design catalytic redox agents, to come up with materials to be used for batteries and photovoltaic processes, and to identify new and improved remediation strategies in environmental engineering, for example the

Large projected increases in rain-on-snow flood potential over western North America

Science.gov (United States)

Musselman, K. N.; Ikeda, K.; Barlage, M. J.; Lehner, F.; Liu, C.; Newman, A. J.; Prein, A. F.; Mizukami, N.; Gutmann, E. D.; Clark, M. P.; Rasmussen, R.

2017-12-01

In the western US and Canada, some of the largest annual flood events occur when warm storm systems drop substantial rainfall on extensive snow-cover. For example, last winter's Oroville dam crisis in California was exacerbated by rapid snowmelt during a rain-on-snow (ROS) event. We present an analysis of ROS events with flood-generating potential over western North America simulated at high-resolution by the Weather Research and Forecasting (WRF) model run for both a 13-year control time period and re-run with a `business-as-usual' future (2071-2100) climate scenario. Daily ROS with flood-generating potential is defined as rainfall of at least 10 mm per day falling on snowpack of at least 10 mm water equivalent, where the sum of rainfall and snowmelt contains at least 20% snowmelt. In a warmer climate, ROS is less frequent in regions where it is historically common, and more frequent elsewhere. This is evidenced by large simulated reductions in snow-cover and ROS frequency at lower elevations, particularly in warmer, coastal regions, and greater ROS frequency at middle elevations and in inland regions. The same trend is reflected in the annual-average ROS runoff volume (rainfall + snowmelt) aggregated to major watersheds; large reductions of 25-75% are projected for much of the U.S. Pacific Northwest, while large increases are simulated for the Colorado River basin, western Canada, and the higher elevations of the Sierra Nevada. In the warmer climate, snowmelt contributes substantially less to ROS runoff per unit rainfall, particularly in inland regions. The reduction in snowmelt contribution is due to a shift in ROS timing from warm spring events to cooler winter conditions and/or from warm, lower elevations to cool, higher elevations. However, the slower snowmelt is offset by an increase in rainfall intensity, maintaining the flood potential of ROS at or above historical levels. In fact, we report large projected increases in the intensity of extreme ROS events

Tuning surface porosity on vanadium surface by low energy He{sup +} ion irradiation

Energy Technology Data Exchange (ETDEWEB)

Tripathi, J.K., E-mail: jtripat@purdue.edu; Novakowski, T.J.; Hassanein, A.

2016-08-15

Highlights: • Surface nanostructuring on vanadium surface using novel He{sup +} ion irradiation process. • Tuning surface-porosity using high-flux, low-energy He{sup +} ion irradiation at constant elevated sample temperature (823–173 K). • Presented top-down approach guarantees good contact between different crystallites. • Sequential significant enhancement in surface-pore edge size (and corresponding reduction in surface-pore density) with increasing sample temperature. - Abstract: In the present study, we report on tuning the surface porosity on vanadium surfaces using high-flux, low-energy He{sup +} ion irradiation as function of sample temperature. Polished, mirror-finished vanadium samples were irradiated with 100 eV He{sup +} ions at a constant ion-flux of 7.2 × 10{sup 20} ions m{sup −2} s{sup −1} for 1 h duration at constant sample temperatures in the wide range of 823–1173 K. Our results show that the surface porosity of V{sub 2}O{sub 5} (naturally oxidized vanadium porous structure, after taking out from UHV) is strongly correlated to the sample temperature and is highly tunable. In fact, the surface porosity significantly increases with reducing sample temperature and reaches up to ∼87%. Optical reflectivity on these highly porous V{sub 2}O{sub 5} surfaces show ∼0% optical reflectivity at 670 nm wavelength, which is very similar to that of “black metal”. Combined with the naturally high melting point of V{sub 2}O{sub 5}, this very low optical reflectivity suggests potential application in solar power concentration technology. Additionally, this top-down approach guarantees relatively good contact between the different crystallites and avoids electrical conductivity limitations (if required). Since V{sub 2}O{sub 5} is naturally a potential photocatalytic material, the resulting sub-micron-sized cube-shaped porous structures could be used in solar water splitting for hydrogen production in energy applications.

Interaction between D-fructose dehydrogenase and methoxy-substituent-functionalized carbon surface to increase productive orientations

International Nuclear Information System (INIS)

Xia, Hong-qi; Hibino, Yuya; Kitazumi, Yuki; Shirai, Osamu; Kano, Kenji

2016-01-01

Highlights: • Methoxy-functionalized surface improves the DET-type bioelectrocatalysis of FDH. • Methoxy-functionalized surface increases productive orientations. • The total catalytic activity of FDH is almost independent of the modification. • High current density as well as good stability is useful for biofuel cells. - Abstract: D-Fructose dehydrogenase (FDH) from Gluconobacter japonicus NBRC3260 catalyzes the two-electron oxidation of D-fructose to 5-keto-D-fructose, and it is widely used in biofuel cells and biosensors. In this study, methoxy-substituent-functionalized carbon electrodes are constructed by electrochemical oxidation of methoxy-aniline derivatives on Ketjen Black (KB)-modified electrodes to improve the immobilization and bioelectrocatalysis of FDH. It is proposed that the specific interaction between FDH, especially the heme c moiety, and methoxy substituent(s) of amines on carbon electrode increases the proportion of the productively oriented FDH molecules to the total FDHs. Consequently, the limiting catalytic current density of the D-fructose oxidation increases to as much as 23 ± 2 mA cm −2 in FDH/2,4-dimethoxyaniline/KB/glassy carbon electrode, for example.

POSSIBILITIES TO INCREASE THE LEVERAGE THE TOURISM POTENTIAL IN HISTORICAL REGIONS CRISANA

Directory of Open Access Journals (Sweden)

BARBU IONEL

2014-12-01

Full Text Available In this work we aimed to identify some possibilities of increasing the recovery of the tourism potential of the historical region Crisan. Given the multitude of economic implications, socio-cultural and environmental impacts of rural tourism by increasing recovery tourist potential, the positive impact of this economic activity will be felt by all concerned: residents, entrepreneurs, tourists and local public administration. We analyzed a set of the 26 factors were analyzed, ranking obtained from processing the responses provided by the 391 respondents. Based on this ranking, based on the average score obtained, calculated by coding the answers of respondents, we could say that all factors have an average score above the average of 3 points, contributed in a more visible to development of rural tourism from historical region Crisana. Any intervention or any project that aims to increase the influence of one or more of these factors can bring economic impacts, socio-cultural or ecological more important. On the contrary, all factors had a mean score less than 3 points can be considered difficulties for the development of this economic activity, and any projects developed that have targeted these factors, not have attained to the extent expected.

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment.

Science.gov (United States)

Saltiel, J; Dmitrenko, O; Pillai, Z S; Klima, R; Wang, S; Wharton, T; Huang, Z-N; van de Burgt, L J; Arranz, J

2008-05-01

Relative energies of the ground state isomers of 1,4-diphenyl-1,3-butadiene (DPB) are determined from the temperature dependence of equilibrium isomer compositions obtained with the use of diphenyl diselenide as catalyst. Temperature and concentration effects on photostationary states and isomerization quantum yields with biacetyl or fluorenone as triplet sensitizers with or without the presence of O(2), lead to significant modification of the proposed DPB triplet potential energy surface. Quantum yields for ct-DPB formation from tt-DPB increase with [tt-DPB] revealing a quantum chain process in the tt --> ct direction, as had been observed for the ct --> tt direction, and suggesting an energy minimum at the (3)ct* geometry. They confirm the presence of planar and twisted isomeric triplets in equilibrium (K), with energy transfer from planar or quasi-planar geometries (quantum chain events from tt and ct triplets) and unimolecular decay (k(d)) from twisted geometries. Starting from cc-DPB, varphi(cc-->tt) increases with increasing [cc-DPB] whereas varphi(cc-->ct) is relatively insensitive to concentration changes. The concentration and temperature dependencies of the decay rate constants of DPB triplets in cyclohexane are consistent with the mechanism deduced from the photoisomerization quantum yields. The experimental DeltaH between (3)tt-DPB* and (3)tp-DPB*, 2.7 kcal mol(-1), is compared with the calculated energy difference [DFT with B3LYP/6-31+G(d,p) basis set]. Use of the calculated DeltaS = 4.04 eu between the two triplets gives k(d) = (2.4-6.4) x 10(7) s(-1), close to 1.70 x 10(7) s(-1), the value for twisted stilbene triplet decay. Experimental and calculated relative energies of DPB isomers on the ground and triplet state surfaces agree and theory is relied upon to deduce structural characteristics of the equilibrated conformers in the DPB triplet state.

The Influence of the Tool Surface Texture on Friction and the Surface Layers Properties of Formed Component

Directory of Open Access Journals (Sweden)

Jana Šugárová

2018-03-01

Full Text Available The morphological texturing of forming tool surfaces has high potential to reduce friction and tool wear and also has impact on the surface layers properties of formed material. In order to understand the effect of different types of tool textures, produced by nanosecond fibre laser, on the tribological conditions at the interface tool-formed material and on the integrity of formed part surface layers, the series of experimental investigations have been carried out. The coefficient of friction for different texture parameters (individual feature shape, including the depth profile of the cavities and orientation of the features relative to the material flow was evaluated via a Ring Test and the surface layers integrity of formed material (surface roughness and subsurface micro hardness was also experimentally analysed. The results showed a positive effect of surface texturing on the friction coefficients and the strain hardening of test samples material. Application of surface texture consisting of dimple-like depressions arranged in radial layout contributed to the most significant friction reduction of about 40%. On the other hand, this surface texture contributed to the increase of surface roughness parameters, Ra parameter increased from 0.49 μm to 2.19 μm and the Rz parameter increased from 0.99 μm to 16.79 μm.

Osteogenic potential of bone marrow stromal cells on smooth, roughened, and tricalcium phosphate-modified titanium alloy surfaces.

LENUS (Irish Health Repository)

Colombo, John S

2012-09-01

This study investigated the influence of smooth, roughened, and tricalcium phosphate (TCP)-coated roughened titanium-aluminum-vanadium (Ti-6Al-4V) surfaces on the osteogenic potential of rat bone marrow stromal cells (BMSCs).

Surface-potential undulation of Alq3 thin films prepared on ITO, Au, and n-Si.

Science.gov (United States)

Ozasa, Kazunari; Ito, Hiromi; Maeda, Mizuo; Hara, Masahiko

2012-01-01

The surface potential (SP) morphology on thin films of tris(8-hydroxyquinolinato) aluminum (Alq3) was investigated with Kelvin probe force microscopy. Thin Alq3 films of 100 nm were prepared on ITO/glass substrates, Au/mica substrates, and n-Si substrates. Cloud-like morphologies of the SP undulation with 200-400 nm in lateral size were observed for all three types of the substrates. New larger peaks were observed in the cloud-like morphologies when the surfaces were exposed shortly to a light, while the SP average was reduced monotonically. The nonuniform distribution of charged traps and mobility was deduced from the SP undulation morphology and its photoexposure dependences.

Effects of PV Module Soiling on Glass Surface Resistance and Potential-Induced Degradation: Preprint

Energy Technology Data Exchange (ETDEWEB)

Hacke, Peter; Burton, Patrick; Hendrickson, Alex; Spartaru, Sergiu; Glick, Stephen; Terwilliger, Kent

2015-12-03

The sheet resistance of three soil types (Arizona road dust, soot, and sea salt) on glass were measured by the transmission line method as a function of relative humidity (RH) between 39% and 95% at 60 degrees C. Sea salt yielded a 3.5 order of magnitude decrease in resistance on the glass surface when the RH was increased over this RH range. Arizona road dust showed reduced sheet resistance at lower RH, but with less humidity sensitivity over the range tested. The soot sample did not show significant resistivity change compared to the unsoiled control. Photovoltaic modules with sea salt on their faces were step-stressed between 25% and 95% RH at 60 degrees C applying -1000 V bias to the active cell circuit. Leakage current from the cell circuit to ground ranged between two and ten times higher than that of the unsoiled controls. Degradation rate of modules with salt on the surface increased with increasing RH and time.

Local grid refinement for free-surface flow simulations

NARCIS (Netherlands)

van der Plas, Peter

2017-01-01

The principal goal of the current study is to explore and investigate the potential of local grid refinement for increasing the numerical efficiency of free-surface flow simulations in a practical context. In this thesis we propose a method for local grid refinement in the free-surface flow model

Surface-Enhanced Separation of Water from Hydrocarbons: Potential Dewatering Membranes for the Catalytic Fast Pyrolysis of Pine Biomass

Energy Technology Data Exchange (ETDEWEB)

Engtrakul, Chaiwat; Hu, Michael Z.; Bischoff, Brian L.; Jang, Gyoung G.

2016-10-20

The impact of surface-selective coatings on water permeation through a membrane when exposed to catalytic fast pyrolysis (CFP) vapor products was studied by tailoring the surface properties of the membrane coating from superhydrophilic to superhydrophobic. Our approach used high-performance architectured surface-selective (HiPAS) membranes that were inserted after a CFP reactor. At this insertion point, the inner wall surface of a tubular membrane was exposed to a mixture of water and upgraded product vapors, including light gases and deoxygenated hydrocarbons. Under proper membrane operating conditions, a high selectivity for water over one-ring upgraded biomass pyrolysis hydrocarbons was observed as a result of a surface-enhanced capillary condensation process. Owing to this surface-enhanced effect, HiPAS membranes have the potential to enable high flux separations, suggesting that water can be selectively removed from the CFP product vapors.

The preparation, surface structure, zeta potential, surface charge density and photocatalytic activity of TiO{sub 2} nanostructures of different shapes

Energy Technology Data Exchange (ETDEWEB)

Grover, Inderpreet Singh; Singh, Satnam; Pal, Bonamali, E-mail: bpal@thapar.edu

2013-09-01

Titania based nanocatalysts such as sodium titanates of different morphology having superior surface properties are getting wide importance in photocatalysis research. Despite having sodium (Na) contents and its high temperature synthesis (that generally deteriorate the photoreactivity), these Na-titanates often exhibit better photoactivity than P25-TiO{sub 2} catalyst. Hence, this work demonstrated the influence of crystal structure, BET surface area, surface charge, zeta potential (ζ) and metal loading on the photocatalytic activity of as-prepared sodium titanate nanotube (TNT) and titania nanorod (TNR). Straw like hollow orthorhombic-TNT (Na{sub 2}Ti{sub 2}O{sub 5}·H{sub 2}O) particles (W = 9–12 nm and L = 82–115 nm) and rice like pure anatase-TNR particles (W = 8–13 nm and L = 81–134 nm) are obtained by the hydrothermal treatment of P25-TiO{sub 2} with NaOH, which in fact, altered the net surface charge of TNT and TNR particles. The observed ζ = −2.82 (P25-TiO{sub 2}), −13.5 (TNT) and −22.5 mV (TNR) are significantly altered by the Ag and Cu deposition. It has been found here that TNT displayed best photocatalytic activity for the imidacloprid insecticide (C{sub 9}H{sub 10}ClN{sub 5}O{sub 2}) degradation to CO{sub 2} formation under UV irradiation because of its largest surface area 176 m{sup 2} g{sup −1} among the catalysts studied.

Uranium(VI) sorption onto magnetite. Increasing confidence in surface complexation models using chemically evident surface chemistry

Energy Technology Data Exchange (ETDEWEB)

Bok, Frank [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

2017-06-01

Surface complexation models have made great efforts in describing the sorption of various radionuclides on naturally occurring mineral phases. Unfortunately, many of the published sorption parameter sets are built upon unrealistic or even wrong surface chemistry. This work describes the benefit of combining spectroscopic and batch sorption experimental data to create a reliable and consistent surface complexation parameter set.

Usefulness of ventricular endocardial electric reconstruction from body surface potential maps to noninvasively localize ventricular ectopic activity in patients

Science.gov (United States)

Lai, Dakun; Sun, Jian; Li, Yigang; He, Bin

2013-06-01

As radio frequency (RF) catheter ablation becomes increasingly prevalent in the management of ventricular arrhythmia in patients, an accurate and rapid determination of the arrhythmogenic site is of important clinical interest. The aim of this study was to test the hypothesis that the inversely reconstructed ventricular endocardial current density distribution from body surface potential maps (BSPMs) can localize the regions critical for maintenance of a ventricular ectopic activity. Patients with isolated and monomorphic premature ventricular contractions (PVCs) were investigated by noninvasive BSPMs and subsequent invasive catheter mapping and ablation. Equivalent current density (CD) reconstruction (CDR) during symptomatic PVCs was obtained on the endocardial ventricular surface in six patients (four men, two women, years 23-77), and the origin of the spontaneous ectopic activity was localized at the location of the maximum CD value. Compared with the last (successful) ablation site (LAS), the mean and standard deviation of localization error of the CDR approach were 13.8 and 1.3 mm, respectively. In comparison, the distance between the LASs and the estimated locations of an equivalent single moving dipole in the heart was 25.5 ± 5.5 mm. The obtained CD distribution of activated sources extending from the catheter ablation site also showed a high consistency with the invasively recorded electroanatomical maps. The noninvasively reconstructed endocardial CD distribution is suitable to predict a region of interest containing or close to arrhythmia source, which may have the potential to guide RF catheter ablation.

Crystal step edges can trap electrons on the surfaces of n-type organic semiconductors.

Science.gov (United States)

He, Tao; Wu, Yanfei; D'Avino, Gabriele; Schmidt, Elliot; Stolte, Matthias; Cornil, Jérôme; Beljonne, David; Ruden, P Paul; Würthner, Frank; Frisbie, C Daniel

2018-05-30

Understanding relationships between microstructure and electrical transport is an important goal for the materials science of organic semiconductors. Combining high-resolution surface potential mapping by scanning Kelvin probe microscopy (SKPM) with systematic field effect transport measurements, we show that step edges can trap electrons on the surfaces of single crystal organic semiconductors. n-type organic semiconductor crystals exhibiting positive step edge surface potentials display threshold voltages that increase and carrier mobilities that decrease with increasing step density, characteristic of trapping, whereas crystals that do not have positive step edge surface potentials do not have strongly step density dependent transport. A device model and microelectrostatics calculations suggest that trapping can be intrinsic to step edges for crystals of molecules with polar substituents. The results provide a unique example of a specific microstructure-charge trapping relationship and highlight the utility of surface potential imaging in combination with transport measurements as a productive strategy for uncovering microscopic structure-property relationships in organic semiconductors.

Surface flashover performance of epoxy resin microcomposites improved by electron beam irradiation

Energy Technology Data Exchange (ETDEWEB)

Huang, Yin; Min, Daomin [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Li, Shengtao, E-mail: stli@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Li, Zhen; Xie, Dongri [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Wang, Xuan [Key Laboratory of Engineering Dielectric and its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150040 (China); Lin, Shengjun [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Pinggao Group Company Ltd., State Grid High Voltage Switchgear Insulation Materials Laboratory, Pingdingshan 467001 (China)

2017-06-01

Highlights: • Epoxy resin microcomposites were irradiated by electron beam with energies of 10 and 20 keV. • Surface flashover voltage increase with the increase of electron beam energy. • Both the untreated and irradiated samples have two trap centers, which are labeled as shallow and deep traps. • Deposition energy in epoxy resin microcomposites increases with electron beam energy, and surface trap properties are determined by deposition energy. • The influence of surface conductivity and trap distribution on flashover voltage is discussed. - Abstract: The influencing mechanism of electron beam irradiation on surface flashover of epoxy resin/Al{sub 2}O{sub 3} microcomposite was investigated. Epoxy resin/Al{sub 2}O{sub 3} microcomposite samples with a diameter of 50 mm and a thickness of 1 mm were prepared. The samples were irradiated by electron beam with energies of 10 and 20 keV and a beam current of 5 μA for 5 min. Surface potential decay, surface conduction, and surface flashover properties of untreated and irradiated samples were measured. Both the decay rate of surface potential and surface conductivity decrease with an increase in the energy of electron beam. Meanwhile, surface flashover voltage increase. It was found that both the untreated and irradiated samples have two trap centers, which are labeled as shallow and deep traps. The increase in the energy and density of deep surface traps enhance the ability to capture primary emitted electrons. In addition, the decrease in surface conductivity blocks electron emission at the cathode triple junction. Therefore, electron avalanche at the interface between gas and an insulating material would be suppressed, eventually improving surface flashover voltage of epoxy resin microcomposites.

Topology of the Adiabatic Potential Energy Surfaces for theResonance States of the Water Anion

Energy Technology Data Exchange (ETDEWEB)

Haxton, Daniel J.; Rescigno, Thomas N.; McCurdy, C. William

2005-04-15

The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H{sub 2}O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} Feshbach resonance states; charge-transfer behavior in the OH ({sup 2}{Pi}) + H{sup -} asymptote of the {sup 2}B{sub 1} and {sup 2}A{sub 1} resonances; and an inherent double-valuedness of the surface for the {sup 2}B{sub 2} state the C{sub 2v} geometry, arising from a branch-point degeneracy with a {sup 2}B{sub 2} shape resonance. In total, eight individual seams of degeneracy among these resonances are located.

Surface properties of Ti-6Al-4V alloy part I: Surface roughness and apparent surface free energy.

Science.gov (United States)

Yan, Yingdi; Chibowski, Emil; Szcześ, Aleksandra

2017-01-01

Titanium (Ti) and its alloys are the most often used implants material in dental treatment and orthopedics. Topography and wettability of its surface play important role in film formation, protein adhesion, following osseointegration and even duration of inserted implant. In this paper, we prepared Ti-6Al-4V alloy samples using different smoothing and polishing materials as well the air plasma treatment, on which contact angles of water, formamide and diiodomethane were measured. Then the apparent surface free energy was calculated using four different approaches (CAH, LWAB, O-W and Neumann's Equation of State). From LWAB approach the components of surface free energy were obtained, which shed more light on the wetting properties of samples surface. The surface roughness of the prepared samples was investigated with the help of optical profilometer and AFM. It was interesting whether the surface roughness affects the apparent surface free energy. It was found that both polar interactions the electron donor parameter of the energy and the work of water adhesion increased with decreasing roughness of the surfaces. Moreover, short time plasma treatment (1min) caused decrease in the surface hydrophilic character, while longer time (10min) treatment caused significant increase in the polar interactions and the work of water adhesion. Although Ti-6Al-4V alloy has been investigated many times, to our knowledge, so far no paper has been published in which surface roughness and changes in the surface free energy of the alloy were compared in the quantitative way in such large extent. This novel approach deliver better knowledge about the surface properties of differently smoothed and polished samples which may be helpful to facilitate cell adhesion, proliferation and mineralization. Therefore the results obtained present also potentially practical meaning. Copyright © 2016 Elsevier B.V. All rights reserved.

Biomimetically grown apatite spheres from aggregated bioglass nanoparticles with ultrahigh porosity and surface area imply potential drug delivery and cell engineering applications.

Science.gov (United States)

El-Fiqi, Ahmed; Buitrago, Jennifer O; Yang, Sung Hee; Kim, Hae-Won

2017-09-15

Here we communicate the generation of biomimetically grown apatite spheres from aggregated bioglass nanoparticles and the potential properties applicable for drug delivery and cell/tissue engineering. Ion releasing nanoparticulates of bioglass (85%SiO 2 -15%CaO) in a mineralizing medium show an intriguing dynamic phenomenon - aggregation, mineralization to apatite, integration and growth into micron-sized (1.5-3μm) spheres. During the progressive ionic dissolution/precipitation reactions, nano-to-micro-morphology, glass-to-crystal composition, and the physico-chemical properties (porosity, surface area, and charge) change dynamically. With increasing reaction period, the apatite becomes more crystallized with increased crystallinity and crystal size, and gets a composition closer to the stoichiometry. The developed microspheres exhibit hierarchical surface nanostructure, negative charge (ς-potential of -20mV), and ultrahigh mesoporosity (mesopore size of 6.1nm, and the resultant surface area of 63.7m 2 /g and pore volume of 0.153cm 3 /g) at 14days of mineralization, which are even higher than those of its precursor bioglass nanoparticles. Thanks to these properties, the biomimetic mineral microspheres take up biological molecules effectively, i.e., loading capacity of positive-charged protein is over 10%. Of note, the release is highly sustainable at a constant rate, i.e., profiling almost 'zero-order' kinetics for 4weeks, suggesting the potential usefulness as protein delivery systems. The biomimetic mineral microspheres hold some remnant Si in the core region, and release calcium, phosphate, and silicate ions over the test period, implying the long-term ionic-related therapeutic functions. The mesenchymal stem cells favour the biomimetic spheres with an excellent viability. Due to the merit of sizes (a few micrometers), the spheres can be intercalated into cells, mediating cellular interactions in 3D cell-spheroid engineering, and also can stimulate osteogenic

Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

Science.gov (United States)

Zhai, Yu; Li, Hui; Le Roy, Robert J.

2018-04-01

Spectroscopically accurate Potential Energy Surfaces (PESs) are fundamental for explaining and making predictions of the infrared and microwave spectra of van der Waals (vdW) complexes, and the model used for the potential energy function is critically important for providing accurate, robust and portable analytical PESs. The Morse/Long-Range (MLR) model has proved to be one of the most general, flexible and accurate one-dimensional (1D) model potentials, as it has physically meaningful parameters, is flexible, smooth and differentiable everywhere, to all orders and extrapolates sensibly at both long and short ranges. The Multi-Dimensional Morse/Long-Range (mdMLR) potential energy model described herein is based on that 1D MLR model, and has proved to be effective and accurate in the potentiology of various types of vdW complexes. In this paper, we review the current status of development of the mdMLR model and its application to vdW complexes. The future of the mdMLR model is also discussed. This review can serve as a tutorial for the construction of an mdMLR PES.

A Potential Method for Body and Surface Wave Propagation in Transversely Isotropic Half- and Full-Spaces

Directory of Open Access Journals (Sweden)

Mehdi Raoofian Naeeni

2016-12-01

Full Text Available The problem of propagation of plane wave including body and surface waves propagating in a transversely isotropic half-space with a depth-wise axis of material symmetry is investigated in details. Using the advantage of representation of displacement fields in terms of two complete scalar potential functions, the coupled equations of motion are uncoupled and reduced to two independent equations for potential functions. In this paper, the secular equations for determination of body and surface wave velocities are derived in terms of both elasticity coefficients and the direction of propagation. In particular, the longitudinal, transverse and Rayleigh wave velocities are determined in explicit forms. It is also shown that in transversely isotropic materials, a Rayleigh wave may propagate in different manner from that of isotropic materials. Some numerical results for synthetic transversely isotropic materials are also illustrated to show the behavior of wave motion due to anisotropic nature of the problem.

Surface modification of malachite with ethanediamine and its effect on sulfidization flotation

Science.gov (United States)

Feng, Qicheng; Zhao, Wenjuan; Wen, Shuming

2018-04-01

Ethanediamine was used to modify the mineral surface of malachite to improve its sulfidization and flotation behavior. The activation mechanism was investigated by adsorption experiments, X-ray photoelectron spectroscopy (XPS) analysis, and zeta potential measurements. Microflotation experiments showed that the flotation recovery of malachite was enhanced after the pretreatment of the mineral particles with ethanediamine prior to the addition of Na2S. Adsorption tests revealed that numerous sulfide ion species in the pulp solution were transferred onto the mineral surface through the formation of more copper sulfide species. This finding was confirmed by the results of the XPS measurements. Ethanediamine modification not only increased the contents of copper sulfide species on the malachite surface but also enhanced the reactivity of the sulfidization products. During sulfidization, Cu(II) species on the mineral surface were reduced into Cu(I) species, and the percentages of S22- and Sn2- relative to the total S increased after modification, resulting in increased surface hydrophobicity. The results of zeta potential measurements showed that the ethanediamine-modified mineral surface adsorbed with more sulfide ion species was advantageous to the attachment of xanthate species, thereby improving malachite floatability. The proposed ethanediamine modification followed by sulfidization xanthate flotation exhibits potential for industrial application.

Generation of nanobubbles by ceramic membrane filters: The dependence of bubble size and zeta potential on surface coating, pore size and injected gas pressure.

Science.gov (United States)

Ahmed, Ahmed Khaled Abdella; Sun, Cuizhen; Hua, Likun; Zhang, Zhibin; Zhang, Yanhao; Zhang, Wen; Marhaba, Taha

2018-07-01

Generation of gaseous nanobubbles (NBs) by simple, efficient, and scalable methods is critical for industrialization and applications of nanobubbles. Traditional generation methods mainly rely on hydrodynamic, acoustic, particle, and optical cavitation. These generation processes render issues such as high energy consumption, non-flexibility, and complexity. This research investigated the use of tubular ceramic nanofiltration membranes to generate NBs in water with air, nitrogen and oxygen gases. This system injects pressurized gases through a tubular ceramic membrane with nanopores to create NBs. The effects of membrane pores size, surface energy, and the injected gas pressures on the bubble size and zeta potential were examined. The results show that the gas injection pressure had considerable effects on the bubble size, zeta potential, pH, and dissolved oxygen of the produced NBs. For example, increasing the injection air pressure from 69 kPa to 414 kPa, the air bubble size was reduced from 600 to 340 nm respectively. Membrane pores size and surface energy also had significant effects on sizes and zeta potentials of NBs. The results presented here aim to fill out the gaps of fundamental knowledge about NBs and development of efficient generation methods. Copyright © 2018 Elsevier Ltd. All rights reserved.

Oyster reef restoration supports increased nekton biomass and potential commercial fishery value

Directory of Open Access Journals (Sweden)

Austin T. Humphries

2015-08-01

Full Text Available Across the globe, discussions centered on the value of nature drive many conservation and restoration decisions. As a result, justification for management activities increasingly asks for two lines of evidence: (1 biological proof of augmented ecosystem function or service, and (2 monetary valuation of these services. For oyster reefs, which have seen significant global declines and increasing restoration work, the need to provide both biological and monetary evidence of reef services on a local-level has become more critical in a time of declining resources. Here, we quantified species biomass and potential commercial value of nekton collected from restored oyster (Crassostrea virginica reefs in coastal Louisiana over a 3-year period, providing multiple snapshots of biomass support over time. Overall, and with little change over time, fish and invertebrate biomass is 212% greater at restored oyster reefs than mud-bottom, or 0.12 kg m−2. The additional biomass of commercial species is equivalent to an increase of local fisheries value by 226%, or $0.09 m−2. Understanding the ecosystem value of restoration projects, and how they interact with regional management priorities, is critical to inform local decision-making and provide testable predictions. Quantitative estimates of potential commercial fisheries enhancement by oyster reef restoration such as this one can be used directly by local managers to determine the expected return on investment.

Exercise body surface potential mapping in single and multiple coronary artery disease

International Nuclear Information System (INIS)

Montague, T.J.; Witkowski, F.X.; Miller, R.M.; Johnstone, D.E.; MacKenzie, R.B.; Spencer, C.A.; Horacek, B.M.

1990-01-01

Body surface ST integral maps were recorded in 36 coronary artery disease (CAD) patients at: rest; peak, angina-limited exercise; and, 1 and 5 min of recovery. They were compared to maps of 15 CAD patients who exercised to fatigue, without angina, and eight normal subjects. Peak exercise heart rates were similar (NS) in all groups. With exercise angina, patients with two and three vessel CAD had significantly (p less than 0.05) greater decrease in the body surface sum of ST integral values than patients with single vessel CAD. CAD patients with exercise fatigue, in the absence of angina, had decreased ST integrals similar (NS) to patients with single vessel CAD who manifested angina and the normal control subjects. There was, however, considerable overlap among individuals; some patients with single vessel CAD had as much exercise ST integral decrease as patients with three vessel CAD. All CAD patients had persistent ST integral decreases at 5 min of recovery and there was a direct correlation of the recovery and peak exercise ST changes. Exercise ST changes correlated, as well, with quantitative CAD angiographic scores, but not with thallium perfusion scores. These data suggest exercise ST integral body surface mapping allows quantitation of myocardium at ischemic risk in patients with CAD, irrespective of the presence or absence of ischemic symptoms during exercise. A major potential application of this technique is selection of CAD therapy guided by quantitative assessment of ischemic myocardial risk

Launching focused surface plasmon in circular metallic grating

International Nuclear Information System (INIS)

Kumar, Pawan; Tripathi, V. K.; Kumar, Ashok; Shao, X.

2015-01-01

The excitation of focused surface plasma wave (SPW) over a metal–vacuum interface embedded with circular surface grating is investigated theoretically. The normally impinged radiation imparts oscillatory velocity to free electrons that beats with the surface ripple to produce a nonlinear current, driving the SPW. As SPW propagates, it gets focused. The focused radiation has a maximum at the centre of grating and decreases beyond the centre due to diffraction. The amplitude of SPW is fixed for a given groove depth and increases rapidly around the resonance frequency. The intensity at the focus point depends on dimensions of the grating. It increases with the radiation frequency approaching the surface plasmon resonance. The scheme has potential applications for photonic devices and surface enhanced Raman scattering

Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface

Science.gov (United States)

Liu, Tianhui; Chen, Jun; Zhang, Zhaojun; Shen, Xiangjian; Fu, Bina; Zhang, Dong H.

2018-04-01

We constructed a nine-dimensional (9D) potential energy surface (PES) for the dissociative chemisorption of H2O on a rigid Ni(100) surface using the neural network method based on roughly 110 000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and the good agreement between the fitted PES and the direct DFT calculations. Time dependent wave packet calculations also showed that the PES is very well converged with respect to the fitting procedure. The dissociation probabilities of H2O initially in the ground rovibrational state from 9D quantum dynamics calculations are quite different from the site-specific results from the seven-dimensional (7D) calculations, indicating the importance of full-dimensional quantum dynamics to quantitatively characterize this gas-surface reaction. It is found that the validity of the site-averaging approximation with exact potential holds well, where the site-averaging dissociation probability over 15 fixed impact sites obtained from 7D quantum dynamics calculations can accurately approximate the 9D dissociation probability for H2O in the ground rovibrational state.

Aerobic biodegradation potential of endocrine disrupting chemicals in surface-water sediment at Rocky Mountains National Park, USA

Science.gov (United States)

Bradley, Paul M.; Battaglin, William A.; Iwanowicz, Luke R.; Clark, Jimmy M.; Journey, Celeste A.

2016-01-01

Endocrine disrupting chemicals (EDC) in surface water and bed sediment threaten the structure and function of aquatic ecosystems. In natural, remote, and protected surface-water environments where contaminant releases are sporadic, contaminant biodegradation is a fundamental driver of exposure concentration, timing, duration, and, thus, EDC ecological risk. Anthropogenic contaminants, including known and suspected EDC, were detected in surface water and sediment collected from 2 streams and 2 lakes in Rocky Mountains National Park (ROMO). The potential for aerobic EDC biodegradation was assessed in collected sediments using 6 14C-radiolabeled model compounds. Aerobic microbial mineralization of natural (estrone and 17β-estradiol) and synthetic (17α-ethinylestradiol) estrogen was significant at all sites. ROMO bed sediment microbial communities also effectively degraded the xenoestrogens, bisphenol-A and 4-nonylphenol. The same sediment samples exhibited little potential for aerobic biodegradation of triclocarban, however, illustrating the need to assess a wider range of contaminant compounds. The current results support recent concerns over the widespread environmental occurrence of carbanalide antibacterials, like triclocarban and triclosan, and suggest that backcountry use of products containing these compounds should be discouraged.

Self-assembled monolayers of semi-fluorinated thiols and disulfides with a potentially antibacterial terminal fragment on gold surfaces

International Nuclear Information System (INIS)

Thebault, P.; Taffin de Givenchy, E.; Guittard, F.; Guimon, C.; Geribaldi, S.

2008-01-01

Attempts to elaborate the best organized cationic self-assembled monolayers (SAMs) with sulfur derivatives containing potentially bactericidal quaternary ammonium salt moieties have been performed on gold with the final aim to obtain contact-active antibacterial surfaces. Four molecules bearing two hydrocarbon spacers with different lengths between the sulfur atom and the quaternized nitrogen atom, and two different terminal semi-fluorinated alkyl chains have been synthesised and used in view to evaluate their capacity for leading to the highest densities and the highest organization of potentially active molecules on the metal surface. The formation and quality of SAMs characterized by X-ray photoelectron spectroscopy, Internal Reflexion Infra Red Imaging, contact angle and blocking factor measurements depend on the lengths of both the hydrocarbon spacer and terminal perfluorinated chain

Development of an Urban Multilayer Radiation Scheme and Its Application to the Urban Surface Warming Potential

Science.gov (United States)

Aoyagi, Toshinori; Takahashi, Shunji

2012-02-01

To investigate how a three-dimensional structure such as an urban canyon can affect urban surface warming, we developed an urban multilayer radiation scheme. The complete consideration of multiple scattering of shortwave and longwave radiation using the radiosity method is an important feature of the present scheme. A brief description of this scheme is presented, followed by evaluations that compare its results with observations of the effective albedo and radiative temperature for urban blocks. Next, we calculate the urban surface warming potential (USWP), defined as the difference between the daily mean radiative temperature of urban surfaces (which are assumed to be black bodies), including their canyon effects and the daily mean temperature of a flat surface with the same material properties, under a radiative equilibrium state. Assuming standard material properties (albedo and emissivity of 0.4 and 0.9, respectively), we studied the sensitivity of the USWP to various aspect ratios of building heights to road widths. The results show that the temporally-averaged surface temperature of an urban area can be higher than that of a flat surface. In addition, we determined the overestimation of the effective temperature of urban surfaces induced by the overestimation of the radiation distribution to the walls when one uses a single-layer scheme for urban block arrays that have a low sky-view factor less than around 0.5.

Surface energy anisotropy of tungsten

Energy Technology Data Exchange (ETDEWEB)

Kumar, R; Grenga, H E [Georgia Inst. of Tech., Atlanta (USA). School of Chemical Engineering

1976-10-01

Field-ion microscopy was used to study the faceting behavior and/or surface energy anisotropy of tungsten in vacuum and in hydrogen. In vacuum below 1700 K the activation energy for (110) facet growth agreed with values previously reported for surface diffusion on tungsten. The observed anisotropy values at 0.5 Tsub(m), where Tsub(m) is the absolute melting temperature of tungsten (approximately 3680 K), were different from those previously reported at higher temperatures and more nearly agreed with broken bond calculations based on Mie potential using m=5, n=8, and a 1.5% lattice expansion. Hydrogen appeared to have a negligible effect on surface energy anisotropy, but did preferentially increase surface diffusion rates on (310) regions.

How Conjunctive Use of Surface and Ground Water could Increase Resiliency in US?

Science.gov (United States)

Josset, L.; Rising, J. A.; Russo, T. A.; Troy, T. J.; Lall, U.; Allaire, M.

2016-12-01

evaluation of stresses on water resources. We explore in particular geographic and temporal trends in function of user-types to develop a better understanding of the dynamics at play. We conclude with a comparison between the optimization results and current water use to identify potential solutions to increase resiliency.

Increasing sea surface temperature and range shifts of intertidal gastropods along the Iberian Peninsula

Science.gov (United States)

Rubal, Marcos; Veiga, Puri; Cacabelos, Eva; Moreira, Juan; Sousa-Pinto, Isabel

2013-03-01

There are well-documented changes in abundance and geographical range of intertidal invertebrates related to climate change at north Europe. However, the effect of sea surface warming on intertidal invertebrates has been poorly studied at lower latitudes. Here we analyze potential changes in the abundance patterns and distribution range of rocky intertidal gastropods related to climate change along the Iberian Peninsula. To achieve this aim, the spatial distribution and range of sub-tropical, warm- and cold-water species of intertidal gastropods was explored by a fully hierarchical sampling design considering four different spatial scales, i.e. from region (100 s of km apart) to quadrats (ms apart). Variability on their patterns of abundance was explored by analysis of variance, changes on their distribution ranges were detected by comparing with previous records and their relationship with sea water temperature was explored by rank correlation analyses. Mean values of sea surface temperature along the Iberian coast, between 1949 and 2010, were obtained from in situ data compiled for three different grid squares: south Portugal, north Portugal, and Galicia. Lusitanian species did not show significant correlation with sea water temperature or changes on their distributional range or abundance, along the temperature gradient considered. The sub-tropical species Siphonaria pectinata has, however, increased its distribution range while boreal cold-water species showed the opposite pattern. The latter was more evident for Littorina littorea that was almost absent from the studied rocky shores of the Iberian Peninsula. Sub-tropical and boreal species showed significant but opposite correlation with sea water temperature. We hypothesized that the energetic cost of frequent exposures to sub-lethal temperatures might be responsible for these shifts. Therefore, intertidal gastropods at the Atlantic Iberian Peninsula coast are responding to the effect of global warming as it

Van der Waals enhancement of optical atom potentials via resonant coupling to surface polaritons.

Science.gov (United States)

Kerckhoff, Joseph; Mabuchi, Hideo

2009-08-17

Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with sub-micron uncertainty. Difficult to achieve in free space, this goal is further frustrated by atom-surface interactions if the desired atomic placement approaches within several hundred nanometers of a solid surface, as can be the case in setups incorporating monolithic dielectric optical resonators such as microspheres, microtoroids, microdisks or photonic crystal defect cavities. Typically in such scenarios, the smallest atom-surface separation at which the van der Waals interaction can be neglected is taken to be the optimal localization point for associated trapping schemes, but this sort of conservative strategy generally compromises the achievable cavity QED coupling strength. Here we suggest a new approach to the design of optical dipole traps for atom confinement near surfaces that exploits strong surface interactions, rather than avoiding them, and present the results of a numerical study based on (39)K atoms and indium tin oxide (ITO). Our theoretical framework points to the possibility of utilizing nanopatterning methods to engineer novel modifications of atom-surface interactions. (c) 2009 Optical Society of America

Increased transient receptor potential canonical type 3 channels in vasculature from hypertensive rats

DEFF Research Database (Denmark)

Liu, Daoyan; Yang, Dachun; He, Hongbo

2009-01-01

We tested the hypothesis that transient receptor potential canonical type 3 (TRPC3) channels are increased in vascular smooth muscle cells and aortic tissue from spontaneously hypertensive rats (SHR) compared with normotensive Wistar Kyoto rats. Expression of TRPC3 was analyzed by immunohistochem...

Experimental and statistical analysis of surface charge, aggregation and adsorption behaviors of surface-functionalized titanium dioxide nanoparticles in aquatic system

Energy Technology Data Exchange (ETDEWEB)

Xiang Chengcheng [West Virginia University, Department of Mechanical and Aerospace Engineering, WVNano Initiative (United States); Yang Feng, E-mail: feng.yang@mail.wvu.edu [West Virginia University, Department of Industrial and Management Systems Engineering (United States); Li Ming [West Virginia University, Department of Mechanical and Aerospace Engineering, WVNano Initiative (United States); Jaridi, Majid [West Virginia University, Department of Industrial and Management Systems Engineering (United States); Wu Nianqiang, E-mail: nick.wu@mail.wvu.edu [West Virginia University, Department of Mechanical and Aerospace Engineering, WVNano Initiative (United States)

2013-01-15

One hundred and fifty nanometers sized anatase titanium dioxide nanoparticles (TiO{sub 2} NPs) have been functionalized with the -CH{sub 3}, -NH{sub 2}, -SH, -OH, -COOH, and -SO{sub 3}H terminal groups. Surface charge, aggregation, and adsorption behaviors of the functionalized NPs in aquatic phase have been investigated by a set of experiments following the full factorial design. The dependence of surface charge, suspension size, and surface adsorption upon the various factors (including surface chemistry of NPs, the pH value, and ionic strength of an aqueous solution) has been studied with the statistical methods such as multiple linear regressions and multiple comparison tests. The surface functional group on the TiO{sub 2} NPs affects the characteristics in the simulated aquatic environment. The correlations among the characteristics of NPs have also been investigated by obtaining Pearson's correlation coefficient. The hydrodynamic size is negatively correlated with the absolute value of zeta potential, and positively correlated with the ionic strength. In the NaCl solution, the charge screening effect is responsible for the aggregation. In the CaCl{sub 2} solution, the charge screening effect is dominant mechanism for aggregation at a low salt concentration. In contrast, the interaction between Ca{sup 2+} ions and the specific functional group plays a significant role at a high salt concentration. The adsorption efficiency of humic acid decreases with an increase in the pH value, whereas increases with an increase in the ionic strength. The adsorption efficiency is positively correlated with the zeta potential. The statistical analysis methods and the results have implications in assessment of potential environmental risks posed by engineered nanoparticles.

Surface grafted polymer brushes: potential applications in dengue biosensors

Energy Technology Data Exchange (ETDEWEB)

Baratela, Fernando Jose Costa; Higa, Olga Zazuco, E-mail: ozahiga@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Faria, Henrique Antonio Mendonca de; Queiroz, Alvaro Antonio Alencar de, E-mail: alencar@unifei.edu.br [Universidade Federal de Itajuba (UNIFEI), Itajuba, MG (Brazil). Instituto de Fisica e Quimica

2013-07-01

A polymer brush membrane-based ultrasensitive biosensor for dengue diagnosis was constructed using poly(hydroxyethyl methacrylate) (PHEMA) brushes immobilized onto low density polyethylene (LDPE) films. LDPE surface films were initially modified by Ar{sup +} ion irradiation to activate the polymer surface. Subsequently, graft polymerization of 2-hydroxyethyl methacrylate onto the activated LDPE surface was carried out under aqueous conditions to create patterned polymer brushes of PHEMA. The grafted PHEMA brushes were characterized by Fourier transform-infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and contact angle analysis. The SEM observations showed that selective surface activation with Ar+ implantation and graft polymerization on the selectively activated surface had occurred. The PHEMA brushes were electrically characterized in the presence of concentrations of human immunoglobulin (IgG). The proposed amperometric biosensor was successfully used for determination of IgG in physiologic samples with excellent responses. (author)

Surface grafted polymer brushes: potential applications in dengue biosensors

International Nuclear Information System (INIS)

Baratela, Fernando Jose Costa; Higa, Olga Zazuco; Faria, Henrique Antonio Mendonca de; Queiroz, Alvaro Antonio Alencar de

2013-01-01

A polymer brush membrane-based ultrasensitive biosensor for dengue diagnosis was constructed using poly(hydroxyethyl methacrylate) (PHEMA) brushes immobilized onto low density polyethylene (LDPE) films. LDPE surface films were initially modified by Ar + ion irradiation to activate the polymer surface. Subsequently, graft polymerization of 2-hydroxyethyl methacrylate onto the activated LDPE surface was carried out under aqueous conditions to create patterned polymer brushes of PHEMA. The grafted PHEMA brushes were characterized by Fourier transform-infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and contact angle analysis. The SEM observations showed that selective surface activation with Ar+ implantation and graft polymerization on the selectively activated surface had occurred. The PHEMA brushes were electrically characterized in the presence of concentrations of human immunoglobulin (IgG). The proposed amperometric biosensor was successfully used for determination of IgG in physiologic samples with excellent responses. (author)

Reviving the Ganges Water Machine: potential

Science.gov (United States)

Amarasinghe, Upali Ananda; Muthuwatta, Lal; Surinaidu, Lagudu; Anand, Sumit; Jain, Sharad Kumar

2016-03-01

The Ganges River basin faces severe water challenges related to a mismatch between supply and demand. Although the basin has abundant surface water and groundwater resources, the seasonal monsoon causes a mismatch between supply and demand as well as flooding. Water availability and flood potential is high during the 3-4 months (June-September) of the monsoon season. Yet, the highest demands occur during the 8-9 months (October-May) of the non-monsoon period. Addressing this mismatch, which is likely to increase with increasing demand, requires substantial additional storage for both flood reduction and improvements in water supply. Due to hydrogeological, environmental, and social constraints, expansion of surface storage in the Ganges River basin is problematic. A range of interventions that focus more on the use of subsurface storage (SSS), and on the acceleration of surface-subsurface water exchange, has long been known as the Ganges Water Machine (GWM). The approach of the GWM for providing such SSS is through additional pumping and depleting of the groundwater resources prior to the onset of the monsoon season and recharging the SSS through monsoon surface runoff. An important condition for creating such SSS is the degree of unmet water demand. The paper shows that the potential unmet water demand ranging from 59 to 124 Bm3 year-1 exists under two different irrigation water use scenarios: (i) to increase irrigation in the Rabi (November-March) and hot weather (April-May) seasons in India, and the Aman (July-November) and Boro (December-May) seasons in Bangladesh, to the entire irrigable area, and (ii) to provide irrigation to Rabi and the hot weather season in India and the Aman and Boro seasons in Bangladesh to the entire cropped area. However, the potential for realizing the unmet irrigation demand is high only in 7 sub-basins in the northern and eastern parts, is moderate to low in 11 sub-basins in the middle, and has little or no potential in 4 sub

Potential for formation of disinfection by-products from storage of chlorinated surface water in the Basalt aquifer near Fallon, Nevada

Science.gov (United States)

Fram, Miranda S.; Maurer, Douglas K.; Lico, Michael S.

2005-01-01

Increased pumpage from a basalt aquifer near Fallon, Nevada, has caused its water levels to decline and has induced changes in the quality of water pumped from the basalt. The aquifer is the sole source of water for municipal supply to the city of Fallon, the Naval Air Station Fallon, and the Fallon Paiute-Shoshone Tribe. These changes may be mitigated by storage of surface water in the basalt for subsequent use. Because chlorination of the surface water may be required for storage, the U.S. Geological Survey, in cooperation with the Fallon Paiute-Shoshone Tribe, made laboratory tests using laboratory carbon-organic-free water, surface-water, ground-water, and basaltic-rock samples to determine the potential for formation of disinfection by-products. Experiments with water samples only (no rock and no chlorine) indicated no change in dissolved-organic-carbon (DOC) concentrations over a 20-day reaction period; whereas, all experiments using rock, water, and no chlorine indicated an increase in DOC concentrations. The greatest increase in DOC concentrations for all three water samples occurred in experiments with the rock samples from outcrops on Rattlesnake Hill. Experiments with water only and chlorine yielded a total trihalomethane (THM) concentration of 97.4 ?g/L for the ground-water sample and 347 ?g/L for the surface-water sample. Experiments with mixtures of water, rocks, and chlorine indicated that reactions with the rock consumed chlorine and released significant amounts of organic carbon from the rock, increasing the DOC concentration in the water. The organic carbon in the rocks likely is associated with the secondary clay minerals that line vesicles and fractures in the rocks. THM concentrations were greatest, from 335 to 909 ?g/L, for surface water equilibrated with rock samples from Rattlesnake Hill. However, the concentration of chlorine required to produce these high THM concentrations ranged from 18 to 84 mg/L. The results of the experiments suggest

Numerical simulations of electric potential field for alternating current potential drop associated with surface cracks in low-alloy steel nuclear material

Science.gov (United States)

Yeh, Chun-Ping; Huang, Jiunn-Yuan

2018-04-01

Low-alloy steels used as structural materials in nuclear power plants are subjected to cyclic stresses during power plant operations. As a result, cracks may develop and propagate through the material. The alternating current potential drop technique is used to measure the lengths of cracks in metallic components. The depth of the penetration of the alternating current is assumed to be small compared to the crack length. This assumption allows the adoption of the unfolding technique to simplify the problem to a surface Laplacian field. The numerical modelling of the electric potential and current density distribution prediction model for a compact tension specimen and the unfolded crack model are presented in this paper. The goal of this work is to conduct numerical simulations to reduce deviations occurring in the crack length measurements. Numerical simulations were conducted on AISI 4340 low-alloy steel with different crack lengths to evaluate the electric potential distribution. From the simulated results, an optimised position for voltage measurements in the crack region was proposed.

Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form.

Science.gov (United States)

Galvão, B R L; Rodrigues, S P J; Varandas, A J C

2008-07-28

A global ab initio potential energy surface is proposed for the water molecule by energy-switching/merging a highly accurate isotope-dependent local potential function reported by Polyansky et al. [Science 299, 539 (2003)] with a global form of the many-body expansion type suitably adapted to account explicitly for the dynamical correlation and parametrized from extensive accurate multireference configuration interaction energies extrapolated to the complete basis set limit. The new function mimics also the complicated Sigma/Pi crossing that arises at linear geometries of the water molecule.

Temperature increases on the external root surface during ...

African Journals Online (AJOL)

2015-02-25

Feb 25, 2015 ... surface caused bone resorption and tooth ankyloses.[9] The .... thickness is important because it acts as a protective coating against thermal damage. .... heat stress proteins by human periodontal ligament cells. J Oral Pathol.

Evaluation of fitting functions for the representation of an O(3P)+H2 potential energy surface. I

International Nuclear Information System (INIS)

Wagner, A.F.; Schatz, G.C.; Bowman, J.M.

1981-01-01

The DIM surface of Whitlock, Muckerman, and Fisher for the O( 3 P)+H 2 system is used as a test case to evaluate the usefulness of a variety of fitting functions for the representation of potential energy surfaces. Fitting functions based on LEPS, BEBO, and rotated Morse oscillator (RMO) forms are examined. Fitting procedures are developed for combining information about a small portion of the surface and the fitting function to predict where on the surface more information must be obtained to improve the accuracy of the fit. Both unbiased procedures and procedures heavily biased toward the saddle point region of the surface are investigated. Collinear quasiclassical trajectory calculations of the reaction rate constant and one and three dimensional transition state theory rate constant calculations are performed and compared for selected fits and the exact DIM test surface. Fitting functions based on BEBO and RMO forms are found to give quite accurate results

An auto-triggered anode potential lowering method on increase of after-pulses in a GM-counter

International Nuclear Information System (INIS)

Igarashi, Ryuji; Narita, Yuichi

1982-01-01

The number of after-pulses generated in an organic quenching GM-counter depends on the pulsed radiation intensity, and it can be usable for the intensity measurement. The increase of the number of after-pulse occurrence (occurring rate) per one exposure to pulsed radiation improves the efficiency in intensity measurement, and is effective to the measurement in low intensity region. The attempt to increase the number of after-pulse factors, to hold those in a GM-counter for more than the dead time and further to improve the after-pulse yield is the presently reported auto-triggered anode potential lowering method. In this report, the experimental apparatus and its procedure are described, and the experimental results about the dependence of after-pulse occurring rate are described on the anode potential lowering duration, on the lowered anode potential, on the high anode potential, and on the intensity of pulsed X-ray. The after-pulse occurring rate by this method showed the dependence on radiation intensity in the range from 4.5 x 10 -4 to 1.1 x 10 -2 mu R/burst, and the occurrence rate can be increased up to about 40 times as much as the mode to lower anode potential only during exposure in this range. (Wakatsuki, Y.)

Conformational explosion: Understanding the complexity of short chain para-dialkylbenzene potential energy surfaces

Science.gov (United States)

Mishra, Piyush; Hewett, Daniel M.; Zwier, Timothy S.

2018-05-01

The single-conformation ultraviolet and infrared spectroscopy of three short-chain para-dialkylbenzenes (para-diethylbenzene, para-dipropylbenzene, and para-dibutylbenzene) is reported for the jet-cooled, isolated molecules. The present study builds off previous work on single-chain n-alkylbenzenes, where an anharmonic local mode Hamiltonian method was developed to account for stretch-bend Fermi resonance in the alkyl CH stretch region [D. P. Tabor et al., J. Chem. Phys. 144, 224310 (2016)]. The jet-cooled molecules are interrogated using laser-induced fluorescence (LIF) excitation, fluorescence dip infrared spectroscopy, and dispersed fluorescence. The LIF spectra in the S1 ← S0 origin region show a dramatic increase in the number of resolved transitions with increasing length of the alkyl chains, reflecting an explosion in the number of unique low-energy conformations formed when two independent alkyl chains are present. Since the barriers to isomerization of the alkyl chain are similar in size, this results in an "egg carton" shaped potential energy surface. A combination of electronic frequency shift and alkyl CH stretch infrared spectra is used to generate a consistent set of conformational assignments. Using these experimental techniques in conjunction with computational methods, subsets of origin transitions in the LIF excitation spectrum can be classified into different conformational families. Two conformations are resolved in para-diethylbenzene, seven in para-dipropylbenzene, and about nineteen in para-dibutylbenzene. These chains are largely independent of each other as there are no new single-chain conformations induced by the presence of a second chain. A cursory LIF excitation scan of para-dioctylbenzene shows a broad congested spectrum at frequencies consistent with interactions of alkyl chains with the phenyl π cloud.

An increasing, potentially measles-susceptible population over time after vaccination in Korea.

Science.gov (United States)

Kang, Hae Ji; Han, Young Woo; Kim, Su Jin; Kim, You-Jin; Kim, A-Reum; Kim, Joo Ae; Jung, Hee-Dong; Eom, Hye Eun; Park, Ok; Kim, Sung Soon

2017-07-24

In Korea, measles occurs mainly in infants measles infection. Age-specific measles seroprevalence was evaluated by performing enzyme immunoassays and plaque reduction-neutralization tests on 3050 subjects aged 0-50years (birth cohort 1964-2014) and 480 subjects aged 2-30years (birth cohort 1984-2012). The overall seropositivity and measles antibody concentrations were 71.5% and 1366mIU/mL, respectively. Progressive decline in antibody levels and seropositivity were observed over time after vaccination in infants, adolescents, and young adults. The accumulation of potentially susceptible individuals in the population was confirmed by comparing data from 2010 and 2014 seroprevalence surveys. The statistical correlation between measles incidence and measles seronegativity was determined. Waning levels of measles antibodies with increasing time post-vaccination suggests that measles susceptibility is potentially increasing in Korea. This trend may be related to limitations of vaccine-induced immunity in the absence of natural boosting by the wild virus, compared to naturally acquired immunity triggered by measles infection. This study provides an important view into the current measles herd immunity in Korea. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

CONSTRAINING THE NFW POTENTIAL WITH OBSERVATIONS AND MODELING OF LOW SURFACE BRIGHTNESS GALAXY VELOCITY FIELDS

International Nuclear Information System (INIS)

Kuzio de Naray, Rachel; McGaugh, Stacy S.; Mihos, J. Christopher

2009-01-01

We model the Navarro-Frenk-White (NFW) potential to determine if, and under what conditions, the NFW halo appears consistent with the observed velocity fields of low surface brightness (LSB) galaxies. We present mock DensePak Integral Field Unit (IFU) velocity fields and rotation curves of axisymmetric and nonaxisymmetric potentials that are well matched to the spatial resolution and velocity range of our sample galaxies. We find that the DensePak IFU can accurately reconstruct the velocity field produced by an axisymmetric NFW potential and that a tilted-ring fitting program can successfully recover the corresponding NFW rotation curve. We also find that nonaxisymmetric potentials with fixed axis ratios change only the normalization of the mock velocity fields and rotation curves and not their shape. The shape of the modeled NFW rotation curves does not reproduce the data: these potentials are unable to simultaneously bring the mock data at both small and large radii into agreement with observations. Indeed, to match the slow rise of LSB galaxy rotation curves, a specific viewing angle of the nonaxisymmetric potential is required. For each of the simulated LSB galaxies, the observer's line of sight must be along the minor axis of the potential, an arrangement that is inconsistent with a random distribution of halo orientations on the sky.

Albedo and land surface temperature shift in hydrocarbon seepage potential area, case study in Miri Sarawak Malaysia

International Nuclear Information System (INIS)

Suherman, A; Rahman, M Z A; Busu, I

2014-01-01

The presence of hydrocarbon seepage is generally associated with rock or mineral alteration product exposures, and changes of soil properties which manifest with bare development and stress vegetation. This alters the surface thermodynamic properties, changes the energy balance related to the surface reflection, absorption and emission, and leads to shift in albedo and LST. Those phenomena may provide a guide for seepage detection which can be recognized inexpensively by remote sensing method. District of Miri is used for study area. Available topographic maps of Miri and LANDSAT ETM+ were used for boundary construction and determination albedo and LST. Three land use classification methods, namely fixed, supervised and NDVI base classifications were employed for this study. By the intensive land use classification and corresponding statistical comparison was found a clearly shift on albedo and land surface temperature between internal and external seepage potential area. The shift shows a regular pattern related to vegetation density or NDVI value. In the low vegetation density or low NDVI value, albedo of internal area turned to lower value than external area. Conversely in the high vegetation density or high NDVI value, albedo of internal area turned to higher value than external area. Land surface temperature of internal seepage potential was generally shifted to higher value than external area in all of land use classes. In dense vegetation area tend to shift the temperature more than poor vegetation area

Albedo and land surface temperature shift in hydrocarbon seepage potential area, case study in Miri Sarawak Malaysia

Science.gov (United States)

Suherman, A.; Rahman, M. Z. A.; Busu, I.

2014-02-01

The presence of hydrocarbon seepage is generally associated with rock or mineral alteration product exposures, and changes of soil properties which manifest with bare development and stress vegetation. This alters the surface thermodynamic properties, changes the energy balance related to the surface reflection, absorption and emission, and leads to shift in albedo and LST. Those phenomena may provide a guide for seepage detection which can be recognized inexpensively by remote sensing method. District of Miri is used for study area. Available topographic maps of Miri and LANDSAT ETM+ were used for boundary construction and determination albedo and LST. Three land use classification methods, namely fixed, supervised and NDVI base classifications were employed for this study. By the intensive land use classification and corresponding statistical comparison was found a clearly shift on albedo and land surface temperature between internal and external seepage potential area. The shift shows a regular pattern related to vegetation density or NDVI value. In the low vegetation density or low NDVI value, albedo of internal area turned to lower value than external area. Conversely in the high vegetation density or high NDVI value, albedo of internal area turned to higher value than external area. Land surface temperature of internal seepage potential was generally shifted to higher value than external area in all of land use classes. In dense vegetation area tend to shift the temperature more than poor vegetation area.

In situ diffraction studies of electrode surface structure during gold electrodeposition

International Nuclear Information System (INIS)

Magnussen, O.M.; Krug, K.; Ayyad, A.H.; Stettner, J.

2008-01-01

Surface X-ray scattering (SXS) in transmission geometry provides a valuable tool for in situ structural studies of electrochemical interfaces under reaction conditions, as illustrated here for homoepitaxial electrodeposition on Au(1 0 0) and Au(1 1 1) electrodes. Employing diffusion-limited deposition conditions to separate the effects of potential and deposition rate, a mutual interaction between the interface structure and the growth behavior is found. Time-dependent SXS measurements during Au(1 0 0) homoepitaxy show with decreasing potential transitions from step flow to layer-by-layer growth, then to multilayer growth, and finally back to layer-by-layer growth. This complex growth behavior can be explained within the framework of kinetic growth theory by the effect of potential, Cl adsorbates and the Au surface structure, specifically the presence of the surface reconstruction, on the Au surface mobility. Conversely, the electrodeposition process influences the structure of the reconstructed Au surface, as illustrated for Au(1 1 1), where a significant deposition-induced compression of the Au surface layer as compared to Au(1 1 1) surfaces under ultrahigh vacuum conditions or in Au-free electrolyte is found. This compression increases towards more negative potentials, which may be explained by a release of potential-induced surface stress