Frequency response in surface-potential driven electrohydrodynamics

DEFF Research Database (Denmark)

Ejsing, Louise Wellendorph; Smistrup, Kristian; Pedersen, Christian Møller

2006-01-01

Using a Fourier approach we offer a general solution to calculations of slip velocity within the circuit description of the electrohydrodynamics in a binary electrolyte confined by a plane surface with a modulated surface potential. We consider the case with a spatially constant intrinsic surface...... capacitance where the net flow rate is, in general, zero while harmonic rolls as well as time-averaged vortexlike components may exist depending on the spatial symmetry and extension of the surface potential. In general, the system displays a resonance behavior at a frequency corresponding to the inverse RC...

Potential photosynthesis of crop surfaces.

NARCIS (Netherlands)

Wit, de C.T.

1959-01-01

A formula for calculating the potential photosynthesis of a closed crop surface is proposed, assuming that the leaves of the crop are not arranged in any definite direction. In the Netherlands, values for potential photosynthesis vary from 290 kg. CH2O/ha./day in June to 50 kg./ha./day in December.

Skating on thin ice: surface chemistry under interstellar conditions

Science.gov (United States)

Fraser, H.; van Dishoeck, E.; Tielens, X.

Solid CO2 has been observed towards both active star forming regions and quiescent clouds (Gerakines et. al. (1999)). The high abundance of CO2 in the solid phase, and its low abundance in the gas phase, support the idea that CO2 is almost exclusively formed in the solid state. Several possible formation mechanisms have been postulated (Ruffle &Herbst (2001): Charnley &Kaufman (2000)), and the detection of CO2 towards quiescent sources such as Elias 16 (Whittet et. al. (1998)) clearly suggests that CO2 can be produced in the absence of UV or electron mediated processes. The most likely route is via the surface reactions between O atoms, or OH radicals, and CO. The tools of modern surface- science offer us the potential to determine many of the physical and chemical attributes of icy interstellar grain mantles under highly controlled conditions, that closely mimic interstellar environments. The Leiden Surface Reaction Simulation Device ( urfreside) combines UHV (UltraS High Vacuum) surface science techniques with an atomic beam to study chemical reactions occurring on the SURFACE and in the BULK of interstellar ice grain mimics. By simultaneously combining two or more surface analysis techniques, the chemical kinetics, reaction mechanisms and activation energies can be determined directly. The experiment is aimed at identifying the key barrierless reactions and desorption pathways on and in H2 O and CO ices under interstellar conditions. The results from traditional HV (high vacuum) and UHV studies of the CO + O and CO + OH reactions will be presented in this paper. Charnley, S.B., & Kaufman, M.J., 2000, ApJ, 529, L111 Gerakines, P.A., 1999, ApJ, 522, 357 Ruffle, D.P., & Herbst, E., 2001, MNRAS, 324, 1054 Whittet, D.C.B., et.al., 1998, ApJ, 498, L159

Biaxial potential of surface-stabilized ferroelectric liquid crystals

Science.gov (United States)

Kaznacheev, Anatoly; Pozhidaev, Evgeny; Rudyak, Vladimir; Emelyanenko, Alexander V.; Khokhlov, Alexei

2018-04-01

A biaxial surface potential Φs of smectic-C* surface-stabilized ferroelectric liquid crystals (SSFLCs) is introduced in this paper to explain the experimentally observed electric-field dependence of polarization P˜cell(E ) , in particular the shape of the static hysteresis loops. Our potential consists of three independent parts. The first nonpolar part Φn describes the deviation of the prime director n (which is the most probable orientation of the long molecular axes) from the easy alignment axis R , which is located in the boundary surface plane. It is introduced in the same manner as the uniaxial Rapini potential. The second part Φp of the potential is a polar term associated with the presence of the polar axis in a FLC. The third part Φm relates to the inherent FLC biaxiality, which has not been taken into consideration previously. The Φm part takes into account the deviations of the secondary director m (which is the most probable orientation of the short molecular axes) from the normal to the boundary surface. The overall surface potential Φs, which is a sum of Φn,Φp , and Φm, allows one to model the conditions when either one, two, or three minima of the SSFLC cell free energy are realized depending on the biaxiality extent. A monodomain or polydomain structure, as well as the bistability or monostability of SSFLC cells, depends on the number of free-energy minima, as confirmed experimentally. In this paper, we analyze the biaxiality impact on the FLC alignment. We also answer the question of whether the bistable or monostable structure can be formed in an SSFLC cell. Our approach is essentially based on a consideration of the biaxial surface potential, while the uniaxial surface potential cannot adequately describe the experimental observations in the FLC.

Repulsive Casimir-Polder potential by a negative reflecting surface

Science.gov (United States)

Yuan, Qi-Zhang

2015-07-01

We present a scheme to generate an all-range long repulsive Casimir-Polder potential between a perfect negative reflecting surface and a ground-state atom. The repulsive potential is stable and does not decay with time. The Casimir-Polder potential is proportional to z-2 at short atom-surface distances and to z-4 at long atom-surface distances. Because of these advantages, this potential can help in building quantum reflectors, quantum levitating devices, and waveguides for matter waves.

Using computerised surface wound mapping to compare the potential medical effectiveness of Enhanced Protection Under Body Armour Combat Shirt collar designs.

Science.gov (United States)

Breeze, John; Allanson-Bailey, L C; Hunt, N C; Delaney, R; Hepper, A E; Lewis, E A

2015-03-01

Protecting the neck from explosively propelled fragments has traditionally been achieved through a collar attached to the ballistic vest. An Enhanced Protection Under Body Armour Combat Shirt (EP-UBACS) collar has been identified as an additional method of providing neck protection but limited evidence as to its potential medical effectiveness exists to justify its procurement. Entry wound locations and resultant medical outcomes were determined using Abbreviated Injury Scale (AIS) for all fragmentation neck wounds sustained by UK soldiers between 01 January 2010 and 31 December 2011. Data were prospectively entered into a novel computerised tool base and comparisons made between three EP-UBACS neck collar designs in terms of predicted reduction in AIS scores. All collars reduced AIS scores, with the greatest reduction provided by designs incorporating increased standoff from the neck and an additional semi-circle of ballistic material underneath the collar at the front and back. This technique confirms that reinforcing the neck collar of an EP-UBACS would be expected to reduce injury severity from neck wounds. However, without knowledge of entry wound locations for injuries to other body areas as well as the use of AIS scores without clinical or pathological verification its further use in the future may be limited. The ability to overlay any armour design onto a standardised human was potentially the most useful part of this tool and we would recommend developing this technique using underlying anatomical structures and not just the skin surface. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Optimized surface-slab excited-state muffin-tin potential and surface core level shifts

International Nuclear Information System (INIS)

Rundgren, J.

2003-01-01

An optimized muffin-tin (MT) potential for surface slabs with preassigned surface core-level shifts (SCLS's) is presented. By using the MT radii as adjustable parameters the model is able to conserve the definition of the SCLS with respect to the bulk and concurrently to generate a potential that is continuous at the MT radii. The model is conceived for elastic electron scattering in a surface slab with exchange-correlation interaction described by the local density approximation. The model employs two data bases for the self-energy of the signal electron (after Hedin and Lundqvist or Sernelius). The potential model is discussed in detail with two surface structures Be(101-bar0), for which SCLS's are available, and Cu(111)p(2x2)Cs, in which the close-packed radii of the atoms are extremely different. It is considered plausible that tensor LEED based on an optimized MT potential can be used for determining SCLS's

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.

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.

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

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.

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.

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.

Lunar Surface Potential Increases during Terrestrial Bow Shock Traversals

Science.gov (United States)

Collier, Michael R.; Stubbs, Timothy J.; Hills, H. Kent; Halekas, Jasper; Farrell, William M.; Delory, Greg T.; Espley, Jared; Freeman, John W.; Vondrak, Richard R.; Kasper, Justin

2009-01-01

Since the Apollo era the electric potential of the Moon has been a subject of interest and debate. Deployed by three Apollo missions, Apollo 12, Apollo 14 and Apollo 15, the Suprathermal Ion Detector Experiment (SIDE) determined the sunlit lunar surface potential to be about +10 Volts using the energy spectra of lunar ionospheric thermal ions accelerated toward the Moon. We present an analysis of Apollo 14 SIDE "resonance" events that indicate the lunar surface potential increases when the Moon traverses the dawn bow shock. By analyzing Wind spacecraft crossings of the terrestrial bow shock at approximately this location and employing current balancing models of the lunar surface, we suggest causes for the increasing potential. Determining the origin of this phenomenon will improve our ability to predict the lunar surface potential in support of human exploration as well as provide models for the behavior of other airless bodies when they traverse similar features such as interplanetary shocks, both of which are goals of the NASA Lunar Science Institute's Dynamic Response of the Environment At the Moon (DREAM) team.

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

Directory of Open Access Journals (Sweden)

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

Plasma–Surface Interactions Under High Heat and Particle Fluxes

Directory of Open Access Journals (Sweden)

Gregory De Temmerman

2013-01-01

Full Text Available The plasma-surface interactions expected in the divertor of a future fusion reactor are characterized by extreme heat and particle fluxes interacting with the plasma-facing surfaces. Powerful linear plasma generators are used to reproduce the expected plasma conditions and allow plasma-surface interactions studies under those very harsh conditions. While the ion energies on the divertor surfaces of a fusion device are comparable to those used in various plasma-assited deposition and etching techniques, the ion (and energy fluxes are up to four orders of magnitude higher. This large upscale in particle flux maintains the surface under highly non-equilibrium conditions and bring new effects to light, some of which will be described in this paper.

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.

Loss of ATP-Sensitive Potassium Channel Surface Expression in Heart Failure Underlies Dysregulation of Action Potential Duration and Myocardial Vulnerability to Injury.

Directory of Open Access Journals (Sweden)

Zhan Gao

Full Text Available The search for new approaches to treatment and prevention of heart failure is a major challenge in medicine. The adenosine triphosphate-sensitive potassium (KATP channel has been long associated with the ability to preserve myocardial function and viability under stress. High surface expression of membrane KATP channels ensures a rapid energy-sparing reduction in action potential duration (APD in response to metabolic challenges, while cellular signaling that reduces surface KATP channel expression blunts APD shortening, thus sacrificing energetic efficiency in exchange for greater cellular calcium entry and increased contractile force. In healthy hearts, calcium/calmodulin-dependent protein kinase II (CaMKII phosphorylates the Kir6.2 KATP channel subunit initiating a cascade responsible for KATP channel endocytosis. Here, activation of CaMKII in a transaortic banding (TAB model of heart failure is coupled with a 35-40% reduction in surface expression of KATP channels compared to hearts from sham-operated mice. Linkage between KATP channel expression and CaMKII is verified in isolated cardiomyocytes in which activation of CaMKII results in downregulation of KATP channel current. Accordingly, shortening of monophasic APD is slowed in response to hypoxia or heart rate acceleration in failing compared to non-failing hearts, a phenomenon previously shown to result in significant increases in oxygen consumption. Even in the absence of coronary artery disease, failing myocardium can be further injured by ischemia due to a mismatch between metabolic supply and demand. Ischemia-reperfusion injury, following ischemic preconditioning, is diminished in hearts with CaMKII inhibition compared to wild-type hearts and this advantage is largely eliminated when myocardial KATP channel expression is absent, supporting that the myocardial protective benefit of CaMKII inhibition in heart failure may be substantially mediated by KATP channels. Recognition of Ca

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.

Modeling urban storm rainfall runoff from diverse underlying surfaces and application for control design in Beijing.

Science.gov (United States)

Ouyang, Wei; Guo, Bobo; Hao, Fanghua; Huang, Haobo; Li, Junqi; Gong, Yongwei

2012-12-30

Managing storm rainfall runoff is paramount in semi-arid regions with urban development. In Beijing, pollution prevention in urban storm runoff and storm water utilization has been identified as the primary strategy for urban water management. In this paper, we sampled runoff during storm rainfall events and analyzed the concentration of chemical oxygen demand (COD), total suspended solids (TSS) and total phosphorus (TP) in the runoff. Furthermore, the first flush effect of storm rainfall from diverse underlying surfaces was also analyzed. With the Storm Water Management Model (SWMM), the different impervious rates of underlying surfaces during the storm runoff process were expressed. The removal rates of three typical pollutants and their interactions with precipitation and underlying surfaces were identified. From these rates, the scenarios regarding the urban storm runoff pollution loading from different designs of underlying previous rates were assessed with the SWMM. First flush effect analysis showed that the first 20% of the storm runoff should be discarded, which can help in utilizing the storm water resource. The results of this study suggest that the SWMM can express in detail the storm water pollution patterns from diverse underlying surfaces in Beijing, which significantly affected water quality. The scenario analysis demonstrated that impervious rate adjustment has the potential to reduce runoff peak and decrease pollution loading. Copyright © 2012 Elsevier Ltd. All rights reserved.

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...

Probing adsorption phenomena on a single crystal Pt-alloy surface under oxygen reduction reaction conditions

International Nuclear Information System (INIS)

Bondarenko, Alexander S.; Stephens, Ifan E.L.; Bech, Lone; Chorkendorff, Ib

2012-01-01

Highlights: ► Impedance spectroscopy of Cu/Pt(1 1 1) near-surface alloy and Pt(1 1 1). ► Presence of oxygen changes little the adsorption dynamics. ► Adsorption dynamics similar on alloy and Pt(1 1 1). ► Electrosorption phenomena on alloy shifted in potential, relative to Pt(1 1 1). - Abstract: The adsorption dynamics of *OH and *O species at Pt(1 1 1) and Cu/Pt(1 1 1) near-surface alloy (NSA) surfaces in oxygen-free and O 2 -saturated 0.1 M HClO 4 was investigated. Subsurface Cu modifies the electronic structure at the Pt(1 1 1) surface resulting in weaker bonding to adsorbates like *OH, *H or *O. This provides a basis for the high oxygen reduction activity of the NSA, as predicted by density functional theory calculations. The shift in *OH adsorption of around 0.16 V towards more positive potentials can be clearly monitored in absence of O 2 and under the oxygen reduction reaction (ORR) conditions for the Cu/Pt(1 1 1) NSA. In both cases, for Pt(1 1 1) and NSA, the *OH(*O) adsorption dynamics is very similar in the absence of oxygen and under ORR conditions. Therefore, theoretical assumptions about the coverage of adsorbates in the absence of oxygen can be reasonably extrapolated to the situation when oxygen reduction takes place at the surface. A ∼5-fold improvement in the ORR activity over the Pt(1 1 1) at 0.9 V (RHE) was measured for the Cu/Pt(1 1 1) near-surface alloy.

Natural Contamination and Surface Flashover on Silicone Rubber Surface under Haze–Fog Environment

Directory of Open Access Journals (Sweden)

Ang Ren

2017-10-01

Full Text Available Anti-pollution flashover of insulator is important for power systems. In recent years, haze-fog weather occurs frequently, which makes discharge occurs easily on the insulator surface and accelerates insulation aging of insulator. In order to study the influence of haze-fog on the surface discharge of room temperature vulcanized silicone rubber, an artificial haze-fog lab was established. Based on four consecutive years of insulator contamination accumulation and atmospheric sampling in haze-fog environment, the contamination configuration appropriate for RTV-coated surface discharge test under simulation environment of haze-fog was put forward. ANSYS Maxwell was used to analyze the influence of room temperature vulcanized silicone rubber surface attachments on electric field distribution. The changes of droplet on the polluted room temperature vulcanized silicone rubber surface and the corresponding surface flashover voltage under alternating current (AC, direct current (DC positive polar (+, and DC negative polar (− power source were recorded by a high speed camera. The results are as follows: The main ion components from haze-fog atmospheric particles are NO3−, SO42−, NH4+, and Ca2+. In haze-fog environment, both the equivalent salt deposit density (ESDD and non-soluble deposit density (NSDD of insulators are higher than that under general environment. The amount of large particles on the AC transmission line is greater than that of the DC transmission line. The influence of DC polarity power source on the distribution of contamination particle size is not significant. After the deposition of haze-fog, the local conductivity of the room temperature vulcanized silicone rubber surface increased, which caused the flashover voltage reduce. Discharge is liable to occur at the triple junction point of droplet, air, and room temperature vulcanized silicone rubber surface. After the deformation or movement of droplets, a new triple junction

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.

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.

Probing adsorption phenomena on a single crystal Pt-alloy surface under oxygen reduction reaction conditions

DEFF Research Database (Denmark)

Bondarenko, Alexander S.; Stephens, Ifan E.L.; Bech, Lone

2012-01-01

The adsorption dynamics of *OH and *O species at Pt(111) and Cu/Pt(111) near-surface alloy (NSA) surfaces in oxygen-free and O2-saturated 0.1M HClO4 was investigated. Subsurface Cu modifies the electronic structure at the Pt(111) surface resulting in weaker bonding to adsorbates like *OH, *H or *O....... This provides a basis for the high oxygen reduction activity of the NSA, as predicted by density functional theory calculations. The shift in *OH adsorption of around 0.16V towards more positive potentials can be clearly monitored in absence of O2 and under the oxygen reduction reaction (ORR) conditions...... for the Cu/Pt(111) NSA. In both cases, for Pt(111) and NSA, the *OH(*O) adsorption dynamics is very similar in the absence of oxygen and under ORR conditions. Therefore, theoretical assumptions about the coverage of adsorbates in the absence of oxygen can be reasonably extrapolated to the situation when...

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.

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.

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.

Spectroelectrochemical properties of ultra-thin indium tin oxide films under electric potential modulation

Energy Technology Data Exchange (ETDEWEB)

Han, Xue, E-mail: x0han004@louisville.edu; Mendes, Sergio B., E-mail: sbmend01@louisville.edu

2016-03-31

In this work, the spectroscopic properties of ultra-thin ITO films are characterized under an applied electric potential modulation. To detect minute spectroscopic features, the ultra-thin ITO film was coated over an extremely sensitive single-mode integrated optical waveguide, which provided a long pathlength with more than adequate sensitivity for optical interrogation of the ultra-thin film. Experimental configurations with broadband light and several laser lines at different modulation schemes of an applied electric potential were utilized to elucidate the nature of intrinsic changes. The imaginary component of the refractive index (absorption coefficient) of the ultra-thin ITO film is unequivocally shown to have a dependence on the applied potential and the profile of this dependence changes substantially even for wavelengths inside a small spectral window (500–600 nm). The characterization technique and the data reported here can be crucial to several applications of the ITO material as a transparent conductive electrode, as for example in spectroelectrochemical investigations of surface-confined redox species. - Highlights: • Optical waveguides are applied for spectroscopic investigations of ultra-thin films. • Ultra-thin ITO films in aqueous environment are studied under potential modulation. • Unique spectroscopic features of ultra-thin ITO films are unambiguously observed.

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

Reynolds analogy for subcooled surface boiling under forced convection

International Nuclear Information System (INIS)

Avdeev, A.A.

1982-01-01

For the case of subcooled surface boiling under forced convection the analytic expression of analogy between the heat transfer and carry pulse (Reynolds analogy) is derived. It is concluded that the obtained dependence creates the basis for solution of a series of problems of surface boiling physics. On the basis of the performed analysis the method of coordinate calculation of the origin of intensive vapour generation is developed and the formula for calculation of the broken-off-bubble radius under forced convection is derived [ru

Stochastic clustering of material surface under high-heat plasma load

Science.gov (United States)

Budaev, Viacheslav P.

2017-11-01

The results of a study of a surface formed by high-temperature plasma loads on various materials such as tungsten, carbon and stainless steel are presented. High-temperature plasma irradiation leads to an inhomogeneous stochastic clustering of the surface with self-similar granularity - fractality on the scale from nanoscale to macroscales. Cauliflower-like structure of tungsten and carbon materials are formed under high heat plasma load in fusion devices. The statistical characteristics of hierarchical granularity and scale invariance are estimated. They differ qualitatively from the roughness of the ordinary Brownian surface, which is possibly due to the universal mechanisms of stochastic clustering of material surface under the influence of high-temperature plasma.

Under-examined aspects of the potential environmental effects of nuclear war

International Nuclear Information System (INIS)

MacCracken, M.C.; Penner, J.E.

1987-07-01

In addition to destroying the area near the explosions, a nuclear war would lead to injection of a wide range of substances into the environment, both as a result of the delivery systems and explosions themselves and as a consequence of the blast, fires, and resulting destruction and disruption. While addressing the many remaining uncertainties concerning the effects of smoke injections on climate is the major topic of present research, there are a number of other potential impacts that could have major consequences, but which are currently poorly understood and have not yet been carefully examined. These under-examined effects include perturbations to atmospheric chemistry, the effects of injections of dust and water (which could create ice particles), the consequences of emissions from the smoldering phase of the fires, resuspension of materials due to perturbed surface conditions, and a range of other potential consequences

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.

Adaptation response surfaces for managing wheat under perturbed climate and CO2 in a Mediterranean environment

DEFF Research Database (Denmark)

Ruiz-Ramos, M.; Ferrise, Roberto; Rodríguez, A

2018-01-01

type were analysed by constructing response surfaces, which we termed, in accordance with their specific purpose, adaptation response surfaces (ARSs). These were created to assess the effect of adaptations through a range of plausible P, T and [CO2] perturbations. The results indicated that impacts....... However, a single sI was sufficient to develop a high adaptation potential, including options mainly based on spring wheat, current cycle duration and early sowing date. Depending on local environment (e.g. soil type), many of these adaptations can maintain current yield levels under moderate changes in T...

Osteogenic potential of laser modified and conditioned titanium zirconium surfaces

Directory of Open Access Journals (Sweden)

P David Charles

2016-01-01

Full Text Available Statement of Problem: The osseointegration of dental implant is related to their composition and surface treatment. Titanium zirconium (TiZr has been introduced as an alternative to the commercially pure titanium and its alloys as dental implant material, which is attributed to its superior mechanical and biological properties. Surface treatments of TiZr have been introduced to enhance their osseointegration ability; however, reliable, easy to use surface modification technique has not been established. Purpose: The purpose of this study was to evaluate and compare the effect of neodymium-doped yttrium aluminum garnet (Nd-YAG laser surface treatment of TiZr implant alloy on their osteogenic potential. Materials and Methods: Twenty disc-shaped samples of 5 mm diameter and 2 mm height were milled from the TiZr alloy ingot. The polished discs were ultrasonically cleaned in distilled water. Ten samples each were randomly selected as Group A control samples and Group B consisted of Nd-YAG laser surface etched and conditioned test samples. These were evaluated for cellular response. Cellular adhesion and proliferation were quantified, and the results were statistically analyzed using nonparametric analysis. Cellular morphology was observed using electron and epiflurosence microscopy. Results: Nd-YAG laser surface modified and conditioned TiZr samples increased the osteogenic potential. Conclusion: Nd-YAG laser surface modification of TiZr, improves the cellular activity, surface roughness, and wettability, thereby increasing the osteogenic potential.

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.

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.

Properties of surface waves in granular media under gravity

International Nuclear Information System (INIS)

Zheng He-Peng

2014-01-01

Acoustical waves propagating along the free surface of granular media under gravity are investigated in the framework of elasticity theory. The influence of stress on a surface wave is analyzed. The results have shown that two types of surface waves, namely sagittal and transverse modes exist depending on initial stress states, which may have some influence on the dispersion relations of surface waves, but the influence is not great. Considering that the present experimental accuracy is far from distinguishing this detail, the validity of elasticity theory on the surface waves propagating in granular media can still be maintained. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

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...

Potential utility of the thematic mapper for surface mine monitoring

International Nuclear Information System (INIS)

Irons, J.R.; Lachowski, H.M.

1981-01-01

One of many potential applications of the thematic mapper (TM) is surface mine monitoring. To assess this potential, data acquired by an aircraft multispectral scanner over Pennsylvania surface mines were preprocessed to simulate the anticipated spectral, spatial, and radiometric characteristics of TM data. False color imagery and thematic maps were derived from the simulated data and compared to imagery and maps derived from LANDSAT multispectral scanner subsystems data. On the basis of this comparison, TM data should definitely increase the detail and accuracy of remotely acquired surface mine information and may enable the remote determination of compliance with reclamation regulations

Characterizing water surface elevation under different flow conditions for the upcoming SWOT mission

Science.gov (United States)

Domeneghetti, A.; Schumann, G. J.-P.; Frasson, R. P. M.; Wei, R.; Pavelsky, T. M.; Castellarin, A.; Brath, A.; Durand, M. T.

2018-06-01

The Surface Water and Ocean Topography satellite mission (SWOT), scheduled for launch in 2021, will deliver two-dimensional observations of water surface heights for lakes, rivers wider than 100 m and oceans. Even though the scientific literature has highlighted several fields of application for the expected products, detailed simulations of the SWOT radar performance for a realistic river scenario have not been presented in the literature. Understanding the error of the most fundamental "raw" SWOT hydrology product is important in order to have a greater awareness about strengths and limits of the forthcoming satellite observations. This study focuses on a reach (∼140 km in length) of the middle-lower portion of the Po River, in Northern Italy, and, to date, represents one of the few real-case analyses of the spatial patterns in water surface elevation accuracy expected from SWOT. The river stretch is characterized by a main channel varying from 100 to 500 m in width and a large floodplain (up to 5 km) delimited by a system of major embankments. The simulation of the water surface along the Po River for different flow conditions (high, low and mean annual flows) is performed with inputs from a quasi-2D model implemented using detailed topographic and bathymetric information (LiDAR, 2 m resolution). By employing a simulator that mimics many SWOT satellite sensor characteristics and generates proxies of the remotely sensed hydrometric data, this study characterizes the spatial observations potentially provided by SWOT. We evaluate SWOT performance under different hydraulic conditions and assess possible effects of river embankments, river width, river topography and distance from the satellite ground track. Despite analyzing errors from the raw radar pixel cloud, which receives minimal processing, the present study highlights the promising potential of this Ka-band interferometer for measuring water surface elevations, with mean elevation errors of 0.1 cm and 21

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

Nonlinear friction dynamics on polymer surface under accelerated movement

Directory of Open Access Journals (Sweden)

Yuuki Aita

2017-04-01

Full Text Available Nonlinear phenomena on the soft material surface are one of the most exciting topics of chemical physics. However, only a few reports exist on the friction phenomena under accelerated movement, because friction between two solid surfaces is considered a linear phenomenon in many cases. We aim to investigate how nonlinear accelerated motion affects friction on solid surfaces. In the present study, we evaluate the frictional forces between two polytetrafluoroethylene (PTFE resins using an advanced friction evaluation system. On PTFE surfaces, the normalized delay time δ, which is the time lag in the response of the friction force to the accelerated movement, is observed in the pre-sliding friction process. Under high-velocity conditions, kinetic friction increases with velocity. Based on these experimental results, we propose a two-phase nonlinear model including a pre-sliding process (from the beginning of sliding of a contact probe to the establishment of static friction and a kinetic friction process. The present model consists of several factors including velocity, acceleration, stiffness, viscosity, and vertical force. The findings reflecting the viscoelastic properties of soft material is useful for various fields such as in the fabrication of clothes, cosmetics, automotive materials, and virtual reality systems as well as for understanding friction phenomena on soft material surfaces.

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

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.

Wear Behavior of Medium Carbon Steel with Biomimetic Surface Under Starved Lubricated Conditions

Science.gov (United States)

Zhang, Zhihui; Shao, Feixian; Liang, Yunhong; Lin, Pengyu; Tong, Xin; Ren, Luquan

2017-07-01

Friction and wear under starved lubrication condition are both key life-related factors for mechanical performance of many structural parts. In this paper, different surface morphologies on medium carbon steel were fabricated using laser, inspired by the surface coupling effect of biological system. The friction and sliding wear behaviors of biomimetic specimens (characterized by convex and concave units on the specimen surface) were studied under starved lubrication condition. The stress distribution on different sliding surfaces under sliding friction was studied using finite element method. The results showed that the tribological performance of studied surfaces under starved lubrication condition depended not only on the surface morphology but also on the structure of biomimetic units below surface (subsurface structure). The friction coefficient of biomimetic surface was effectively reduced by the concave unit depth, while the refined microstructure with higher hardness led to the much better wear resistance. In addition to lubricant reserving and wear debris trapping effect derived from the surface concave morphology, it was believed that the well-formed subsurface structure of biomimetic units could carry much heavy loads against tribopair, which enhanced the function of surface topography and resulted in complementary lubrication in the wear contact area. The uniform stress distribution on the entire biomimetic surface also played an important role in stabilizing the friction coefficient and reducing the wear cracks.

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

Photoelectron spectroscopy of surfaces under humid conditions

International Nuclear Information System (INIS)

Bluhm, Hendrik

2010-01-01

The interaction of water with surfaces plays a major role in many processes in the environment, atmosphere and technology. Weathering of rocks, adhesion between surfaces, and ionic conductance along surfaces are among many phenomena that are governed by the adsorption of molecularly thin water layers under ambient humidities. The properties of these thin water films, in particular their thickness, structure and hydrogen-bonding to the substrate as well as within the water film are up to now not very well understood. Ambient pressure photoelectron spectroscopy (APXPS) is a promising technique for the investigation of the properties of thin water films. In this article we will discuss the basics of APXPS as well as the particular challenges that are posed by investigations in water vapor at Torr pressures. We will also show examples of the application of APXPS to the study of water films on metals and oxides.

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.

Effect of the nature of the surface on the reactivity of nanoporous silica under irradiation

International Nuclear Information System (INIS)

Le Caer, S.; Alam, M.S.; Chatelain, C.; Brunet, F.; Charpentier, T.; Renault, J.P.; Brodie-Linder, N.; Alba-Simionesco, C.

2011-01-01

Complete text of publication follows. Materials such as concrete, clays and zeolites which embed radioactive wastes adsorb in their pores significant amounts of water that can be decomposed under ionizing radiation leading to the formation of H 2 which is potentially explosive. It is well established that the H 2 production arises from chemi- or physi-sorbed OH groups at the surface of oxides. In this context, we have studied the behaviour of water confined in nanoporous silica. To distinguish the behavior of the two kinds of OH, we have performed different thermal treatments on SBA-15 materials prior to their irradiation. The IR analysis and H 2 measurements have proven that in the radiolysis of SBA-15 materials, silanol groups are only attacked when they are in the majority with respect to adsorbed water. However they are much less efficient at producing H 2 . The comparison between water content before and after electron irradiation and the corresponding H 2 production indicates that water desorption is the main route to adsorbed water loss. On the other hand, surface silanol groups are more susceptible to attack, leading to H 2 production when SBA-15 samples have undergone extensive thermal treatment. The surface of nanoporous glasses were then grafted using chloroaklyldimethylsilane. The effect of irradiation on these grafted surfaces was studied by means of mass spectrometry and NMR experiments. These different techniques reveal an original reactivity of the surface under irradiation.

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

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.

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.

Optimizing integrated airport surface and terminal airspace operations under uncertainty

Science.gov (United States)

Bosson, Christabelle S.

In airports and surrounding terminal airspaces, the integration of surface, arrival and departure scheduling and routing have the potential to improve the operations efficiency. Moreover, because both the airport surface and the terminal airspace are often altered by random perturbations, the consideration of uncertainty in flight schedules is crucial to improve the design of robust flight schedules. Previous research mainly focused on independently solving arrival scheduling problems, departure scheduling problems and surface management scheduling problems and most of the developed models are deterministic. This dissertation presents an alternate method to model the integrated operations by using a machine job-shop scheduling formulation. A multistage stochastic programming approach is chosen to formulate the problem in the presence of uncertainty and candidate solutions are obtained by solving sample average approximation problems with finite sample size. The developed mixed-integer-linear-programming algorithm-based scheduler is capable of computing optimal aircraft schedules and routings that reflect the integration of air and ground operations. The assembled methodology is applied to a Los Angeles case study. To show the benefits of integrated operations over First-Come-First-Served, a preliminary proof-of-concept is conducted for a set of fourteen aircraft evolving under deterministic conditions in a model of the Los Angeles International Airport surface and surrounding terminal areas. Using historical data, a representative 30-minute traffic schedule and aircraft mix scenario is constructed. The results of the Los Angeles application show that the integration of air and ground operations and the use of a time-based separation strategy enable both significant surface and air time savings. The solution computed by the optimization provides a more efficient routing and scheduling than the First-Come-First-Served solution. Additionally, a data driven analysis is

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...

Spectra of electron pair under harmonic and Debye potential

Energy Technology Data Exchange (ETDEWEB)

Munjal, D. [Department of Physics and Astrophysics, University of Delhi (India); Department of Physics, Swami Shraddhanand College, University of Delhi (India); Prasad, V. [Department of Physics, Swami Shraddhanand College, University of Delhi (India)

2017-02-15

Two electron systems confined by harmonic potential is known as harmonium. Such a system has been studied for many reasons in the literature. In this work we study harmonium under Debye potential. We use higher order finite difference method for the solution of Schrodinger equation. Complete energy spectrum of harmonium and harmonium under Debye potential is studied. Debye screening length shows considerable effect on the energy levels and the radial matrix elements. The results are analysed in the light of existing results and the comparison with available results shows remarkable agreement. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Surface potential of methyl isobutyl carbinol adsorption layer at the air/water interface.

Science.gov (United States)

Phan, Chi M; Nakahara, Hiromichi; Shibata, Osamu; Moroi, Yoshikiyo; Le, Thu N; Ang, Ha M

2012-01-26

The surface potential (ΔV) and surface tension (γ) of MIBC (methyl isobutyl carbinol) were measured on the subphase of pure water and electrolyte solutions (NaCl at 0.02 and 2 M). In contrast to ionic surfactants, it was found that surface potential gradually increased with MIBC concentration. The ΔV curves were strongly influenced by the presence of NaCl. The available model in literature, in which surface potential is linearly proportional to surface excess, failed to describe the experimental data. Consequently, a new model, employing a partial charge of alcohol adsorption layer, was proposed. The new model predicted the experimental data consistently for MIBC in different NaCl solutions. However, the model required additional information for ionic impurity to predict adsorption in the absence of electrolyte. Such inclusion of impurities is, however, unnecessary for industrial applications. The modeling results successfully quantify the influence of electrolytes on surface potential of MIBC, which is critical for froth stability.

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

Surface dose measurements under stretched, perforated thermoplast sheets and under protective wound dressings for high energy photon radiation

International Nuclear Information System (INIS)

Staudenraus, J.; Christ, G.

2000-01-01

Patient fixation masks made of perforated thermoplast sheets are widely used in radiotherapy. These masks in particular serve to immobilize the head and neck region during radiation treatment. We placed samples made of differently stretched, perforated mask material on the surface of a white polystyrene (RW3) phantom and measured for high energy photon beams from Co-60 radiation up to 25 MV bremsstrahlung the dose increase resulting from the build-up under the hole and bridge areas. Depending on the energy of the incident beam and the thickness of the stretched mask material we observed a dose increase under the bridges at the phantom surface of 55% up to 140% compared to the dose without a layer of mask material. Under a hole the dose increase is almost half the value found under a bridge. However, deeper than 1 mm under the phantom surface this difference in dose increase under holes and bridges decreases to less than 10%. The mean dose increase under a perforated thermoplast sheet is lower than the dose increase under a homogeneous sheet made of the same material with the same mean thickness. Radiation induced skin lesions or an ulcerating tumour, respectively, may require a protective wound dressing under a patient fixation mask during radiation therapy. Choosing a thin hydrocolloid wound dressing the additional dose increase of the skin, compared to the dose increase due to the fixation mask, can be kept low. (orig.) [de

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 Damage Mechanism of Monocrystalline Si Under Mechanical Loading

Science.gov (United States)

Zhao, Qingliang; Zhang, Quanli; To, Suet; Guo, Bing

2017-03-01

Single-point diamond scratching and nanoindentation on monocrystalline silicon wafer were performed to investigate the surface damage mechanism of Si under the contact loading. The results showed that three typical stages of material removal appeared during dynamic scratching, and a chemical reaction of Si with the diamond indenter and oxygen occurred under the high temperature. In addition, the Raman spectra of the various points in the scratching groove indicated that the Si-I to β-Sn structure (Si-II) and the following β-Sn structure (Si-II) to amorphous Si transformation appeared under the rapid loading/unloading condition of the diamond grit, and the volume change induced by the phase transformation resulted in a critical depth (ductile-brittle transition) of cut (˜60 nm ± 15 nm) much lower than the theoretical calculated results (˜387 nm). Moreover, it also led to abnormal load-displacement curves in the nanoindentation tests, resulting in the appearance of elbow and pop-out effects (˜270 nm at 20 s, 50 mN), which were highly dependent on the loading/unloading conditions. In summary, phase transformation of Si promoted surface deformation and fracture under both static and dynamic mechanical loading.

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.

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.

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.

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

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

Testing of newly developed functional surfaces under pure sliding conditions

DEFF Research Database (Denmark)

Godi, Alessandro; Mohaghegh, Kamran; Grønbæk, J.

2013-01-01

the surfaces in an industrial context. In this paper, a number of experimental tests were performed using a novel test rig, called axial sliding test, simulating the contact of surfaces under pure sliding conditions. The aim of the experiments is to evaluate the frictional behavior of a new typology...... of textured surfaces, the so-called multifunctional surfaces, characterized by a plateau area able to bear loads and a deterministic pattern of lubricant pockets. Six surface typologies, namely three multifunctional and three machined using classical processes, were chosen to slide against a mirror....... The results comparison showed clearly how employing multifunctional surfaces can reduce friction forces up to 50 % at high normal loads compared to regularly ground or turned surfaces. Friction coefficients approximately equal to 0.12 were found for classically machined surfaces, whereas the values were 0...

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.

Ion-step method for surface potential sensing of silicon nanowires

NARCIS (Netherlands)

Chen, S.; van Nieuwkasteele, Jan William; van den Berg, Albert; Eijkel, Jan C.T.

2016-01-01

This paper presents a novel stimulus-response method for surface potential sensing of silicon nanowire (Si NW) field-effect transistors. When an "ion-step" from low to high ionic strength is given as a stimulus to the gate oxide surface, an increase of double layer capacitance is therefore expected.

Analytical model of surface potential profiles and transfer characteristics for hetero stacked tunnel field-effect transistors

Science.gov (United States)

Xu, Hui Fang; Sun, Wen; Han, Xin Feng

2018-06-01

An analytical model of surface potential profiles and transfer characteristics for hetero stacked tunnel field-effect transistors (HS-TFETs) is presented for the first time, where hetero stacked materials are composed of two different bandgaps. The bandgap of the underlying layer is smaller than that of the upper layer. Under different device parameters (upper layer thickness, underlying layer thickness, and hetero stacked materials) and temperature, the validity of the model is demonstrated by the agreement of its results with the simulation results. Moreover, the results show that the HS-TFETs can obtain predominant performance with relatively slow changes of subthreshold swing (SS) over a wide drain current range, steep average subthreshold swing, high on-state current, and large on–off state current ratio.

Characteristics of modified martensitic stainless steel surfaces under tribocorrosion conditions

International Nuclear Information System (INIS)

Rozing, Goran; Marusic, Vlatko; Alar, Vesna

2017-01-01

Stainless steel samples were tested in the laboratory and under real conditions of tribocorrosion wear. Electrochemical tests were also carried out to verify the corrosion resistance of modified steel surfaces. Metallographic analysis and hardness testing were conducted on stainless steel samples X20Cr13 and X17CrNi16 2. The possibilities of applications of modified surfaces of the selected steels were investigated by testing the samples under real wear conditions. The results have shown that the induction hardened and subsequently nitrided martensitic steels achieved an average wear resistance of up to three orders of magnitude higher as compared to the delivered condition.

Characteristics of modified martensitic stainless steel surfaces under tribocorrosion conditions

Energy Technology Data Exchange (ETDEWEB)

Rozing, Goran [Osijek Univ. (Croatia). Chair of Mechanical Engineering; Marusic, Vlatko [Osijek Univ. (Croatia). Dept. of Engineering Materials; Alar, Vesna [Zagreb Univ. (Croatia). Dept. Materials

2017-04-01

Stainless steel samples were tested in the laboratory and under real conditions of tribocorrosion wear. Electrochemical tests were also carried out to verify the corrosion resistance of modified steel surfaces. Metallographic analysis and hardness testing were conducted on stainless steel samples X20Cr13 and X17CrNi16 2. The possibilities of applications of modified surfaces of the selected steels were investigated by testing the samples under real wear conditions. The results have shown that the induction hardened and subsequently nitrided martensitic steels achieved an average wear resistance of up to three orders of magnitude higher as compared to the delivered condition.

The influence of surface type on the absorbed radiation by a human under hot, dry conditions

Science.gov (United States)

Hardin, A. W.; Vanos, J. K.

2018-01-01

Given the predominant use of heat-retaining materials in urban areas, numerous studies have addressed the urban heat island mitigation potential of various "cool" options, such as vegetation and high-albedo surfaces. The influence of altered radiational properties of such surfaces affects not only the air temperature within a microclimate, but more importantly the interactions of long- and short-wave radiation fluxes with the human body. Minimal studies have assessed how cool surfaces affect thermal comfort via changes in absorbed radiation by a human ( R abs) using real-world, rather than modeled, urban field data. The purpose of the current study is to assess the changes in the absorbed radiation by a human—a critical component of human energy budget models—based on surface type on hot summer days (air temperatures > 38.5∘C). Field tests were conducted using a high-end microclimate station under predominantly clear sky conditions over ten surfaces with higher sky view factors in Lubbock, Texas. Three methods were used to measure and estimate R abs: a cylindrical radiation thermometer (CRT), a net radiometer, and a theoretical estimation model. Results over dry surfaces suggest that the use of high-albedo surfaces to reduce overall urban heat gain may not improve acute human thermal comfort in clear conditions due to increased reflected radiation. Further, the use of low-cost instrumentation, such as the CRT, shows potential in quantifying radiative heat loads within urban areas at temporal scales of 5-10 min or greater, yet further research is needed. Fine-scale radiative information in urban areas can aid in the decision-making process for urban heat mitigation using non-vegetated urban surfaces, with surface type choice is dependent on the need for short-term thermal comfort, or reducing cumulative heat gain to the urban fabric.

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)

Lunar Surface Electric Potential Changes Associated with Traversals through the Earth's Foreshock

Science.gov (United States)

Collier, Michael R.; Hills, H. Kent; Stubbs, Timothy J.; Halekas, Jasper S.; Delory, Gregory T.; Espley, Jared; Farrell, William M.; Freeman, John W.; Vondrak, Richard

2011-01-01

We report an analysis of one year of Suprathermal Ion Detector Experiment (SIDE) Total Ion Detector (TID) resonance events observed between January 1972 and January 1973. The study includes only those events during which upstream solar wind conditions were readily available. The analysis shows that these events are associated with lunar traversals through the dawn flank of the terrestrial magnetospheric bow shock. We propose that the events result from an increase in lunar surface electric potential effected by secondary electron emission due to primary electrons in the Earth's foreshock region (although primary ions may play a role as well). This work establishes (1) the lunar surface potential changes as the Moon moves through the terrestrial bow shock, (2) the lunar surface achieves potentials in the upstream foreshock region that differ from those in the downstream magnetosheath region, (3) these differences can be explained by the presence of energetic electron beams in the upstream foreshock region and (4) if this explanation is correct, the location of the Moon with respect to the terrestrial bow shock influences lunar surface potential.

Contamination of Optical Surfaces Under Irradiation by Outgassed Volatile Products

International Nuclear Information System (INIS)

Khasanshin, R. H.; Grigorevskiy, A. V.; Galygin, A. N.; Alexandrov, N. G.

2009-01-01

Deposition of outgassed products of a polymeric composite on model material surfaces being irradiated by electrons and protons with initial energies of E e = 40 keV and E p = 30 keV respectively was studied. It was shown that deposition of volatile products on model material surfaces being under ionizing radiations results in increase of organic film growth rate.

Suppression secondary electrons from target surface under pulsed ion beams bombardment

International Nuclear Information System (INIS)

Yang Zhen; Peng Yufei; Long Jidong; Lan Chaohui; Dong Pan; Shi Jinshui

2012-01-01

The producing mechanism of secondary electrons from target surface under ion beams bombardment is discussed. Several methods to suppress the secondary electrons in special vacuum devices and their advantages and disadvantages are introduced. The ways of using self-bias and curved surface target are proposed and verified in the experiment. The results show that the secondary electrons can be effectively suppressed when the self-bias is larger than 80 V. The secondary electron yield decreases by using curved surface target instead of flat target. The secondary electron yield calculated from the experimental data is about 0.67, which is slightly larger than the value (0.58) from the literature due to the impurities of the ion beam and target surface. The effect of suppressing the electron countercurrent by the self-bias method is analyzed. The result shows that the self-bias method can not only suppress the secondary electrons from target surface under ion beams bombardment, but also suppress the electron countercurrent resulting from the instability of the pulsed power source. (authors)

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.

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)

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.

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.

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®.

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

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 .

Indium oxide thin film as potential photoanodes for corrosion protection of stainless steel under visible light

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yan [Key Laboratory of New Fiber Materials and Modern Textile, Qingdao University, 308 Ningxia Road, Qingdao 266071 (China); Yu, Jianqiang, E-mail: jianqyu@qdu.edu.cn [Key Laboratory of New Fiber Materials and Modern Textile, Qingdao University, 308 Ningxia Road, Qingdao 266071 (China); Sun, Kai; Zhu, Yukun [Key Laboratory of New Fiber Materials and Modern Textile, Qingdao University, 308 Ningxia Road, Qingdao 266071 (China); Bu, Yuyu; Chen, Zhuoyuan [National Engineering Center of Marine Corrosion Protection, Institute of Oceanology, Chinese Academy of Sciences, 7 Nanhai Road, Qingdao 266071 (China)

2014-05-01

Graphical abstract: If the conduction band potential of In{sub 2}O{sub 3} is more negative than the corrosion potential of stainless steel, photo-induced electrons will be transferred from In{sub 2}O{sub 3} to the steel, thus shifting the potential of the steel into a corrosion immunity region and preventing the steel from the corrosion. - Highlights: • Indium oxide performed novel application under visible light. • Indium oxide by sol–gel method behaved better photoelectrochemical properties. • Electrons were transferred to stainless steel from indium oxide once light on. - Abstract: This paper reports the photoelectrochemical cathodic protection of 304 stainless steel by In{sub 2}O{sub 3} thin-film under visible-light. The films were fabricated with In{sub 2}O{sub 3} powders, synthesized by both sol–gel (In{sub 2}O{sub 3}-sg) and solid-state (In{sub 2}O{sub 3}-ss) processes. The photo-induced open circuit potential and the photo-to-current efficiency measurements suggested that In{sub 2}O{sub 3} could be a promising candidate material for photoelectrochemical cathodic protection of metallic alloys under visible light. Moreover, the polarization curve experimental results indicated that In{sub 2}O{sub 3}-sg thin-film can mitigate the corrosion potential of 304 stainless steel to much more negative values with a higher photocurrent density than the In{sub 2}O{sub 3}-ss film under visible-light illumination. All the results demonstrated that the In{sub 2}O{sub 3}-sg thin-film provides a better photoelectrochemical cathodic protection for 304 stainless steel than In{sub 2}O{sub 3}-ss thin-film under visible-light illumination. The higher photoelectrochemical efficiency is possibly due to the uniform thin films produced with the smaller particle size of In{sub 2}O{sub 3}-sg, which facilitates the transfer of the photo-induced electrons from bulk to the surface and suppresses the charge recombination of the electrons and holes.

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.

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.

Tungsten and carbon surface change under high dose plasma exposure

International Nuclear Information System (INIS)

Martynenko, Y.V.; Khripunov, B.I.; Petrov, V.B.

2009-01-01

Study of surface composition dynamics has been made on the LENTA linear plasma simulator. Experiments have been made on tungsten and carbon materials subjected to steady-state plasma exposure. The achieved ion doses on the surface were 10 21 ion cm -2 . WL 10 tungsten containing 1% of La2O3 oxide and titanium-doped graphite RG-T were studied. The following experimental conditions were varied in these experiments: energy of ions, surface temperature, working gas. Irradiations of tungsten WL 10 were executed in deuterium plasma at low ion energies (about 20 eV) and at 200 eV for temperatures below 340 K. Graphite RG-T was exposed at 1300 K. Elevated surface temperature (about 1050K) was also characteristic of experiments on tungsten sample under nitrogen plasma impact (simulated inter-ELMs condition). Surface microstructure modification has been observed and surface composition changes were found on the materials showing influence of high dose plasma irradiations on element redistribution in the near surface layers. (author)

Uropathogenic Escherichia coli Express Type 1 Fimbriae Only in Surface Adherent Populations Under Physiological Growth Conditions

DEFF Research Database (Denmark)

Stærk, Kristian; Kolmos, Hans Jørn; Khandige, Surabhi

2016-01-01

were correlated with the ability to adhere to and invade cultured human bladder cells. RESULTS:  Although inactive during planktonic growth in urine, T1F expression occurs when UPEC settles on and infects bladder epithelial cells or colonizes catheters. As a result, UPEC in these sessile populations...... with increased expression during surface growth adaptation and infection of uroepithelial cells. This leads to separation of UPEC into low-expression planktonic populations and high-expression sessile populations....... enhances bladder cell adhesion and invasion potential. Only T1F-negative UPEC are subsequently released to the urine, thus limiting T1F expression to surface-associated UPEC alone. CONCLUSION:  Our results demonstrate that T1F expression is strictly regulated under physiological growth conditions...

Uptake and Accumulation of Pharmaceuticals in Lettuce Under Surface and Overhead Irrigations

Science.gov (United States)

Bhalsod, G.; Chuang, Y. H.; Jeon, S.; Gui, W.; Li, H.; Guber, A.; Zhang, W.

2015-12-01

Pharmaceuticals and personal care products are being widely detected in wastewater and surface waters. As fresh water becomes scarcer, interests in using reclaimed water for crop irrigation is intensified. Since reclaimed waters often carry trace levels of pharmaceuticals, accumulation of pharmaceuticals in food crops could increase the risk of human exposure. This study aims to investigate uptake and accumulations of pharmaceuticals in greenhouse-grown lettuce under contrasting irrigation practices (i.e., overhead and surface irrigations). Lettuce was irrigated with water spiked with 11 commonly used pharmaceuticals (acetaminophen, caffeine, carbamazepine, sulfadiazine, sulfamethoxazole, carbadox, trimethoprim, lincomycin hydrochloride, oxytetracycline hydrochloride, monensin sodium, and tylosin). Weekly sampling of lettuce roots, shoots, and soils were continued for 5 weeks, and the samples were freeze dried, extracted for pharmaceuticals and analyzed by LC-MS/MS. Preliminary results indicate that higher concentrations of pharmaceuticals were found in overhead irrigated lettuce compared to surface irrigated lettuce. For carbamezapine, sulfadiazine, trimethoprim, oxytetracycline, and monensin sodium, their concentrations generally increased in lettuce shoots in the overhead treatment over time. However, acetaminophen was found at higher concentrations in both shoots and roots, indicating that acetaminophen can be easily transported in the plant system. This study provides insight on developing better strategies for using reclaimed water for crop irrigations, while minimizing the potential risks of pharmaceutical contamination of vegetables.

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.

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.

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.

Water surface elevation from the upcoming SWOT mission under different flows conditions

Science.gov (United States)

Domeneghetti, Alessio; Schumann, Guy J. P.; Wei, Rui; Frasson, Renato P. M.; Durand, Michael; Pavelsky, Tamlin; Castellarin, Attilio; Brath, Armando

2017-04-01

The upcoming SWOT (Surface Water and Ocean Topography) satellite mission will provide unprecedented bi-dimensional observations of terrestrial water surface heights along rivers wider than 100m. Despite the literature reports several activities showing possible uses of SWOT products, potential and limitations of satellite observations still remain poorly understood and investigated. We present one of the first analyses regarding the spatial observation of water surface elevation expected from SWOT for a 140 km reach of the middle-lower portion of the Po River, in Northern Italy. The river stretch is characterized by a main channel varying from 100-500 m in width and a floodplain delimited by a system of major embankments that can be as wide as 5 km. The reconstruction of the hydraulic behavior of the Po River is performed by means of a quasi-2D model built with detailed topographic and bathymetric information (LiDAR, 2m resolution), while the simulation of remotely sensed hydrometric data is performed with a SWOT simulator that mimics the satellite sensor characteristics. Referring to water surface elevations associated with different flow conditions (maximum, minimum and average flow) this work characterizes the spatial observations provided by SWOT and highlights the strengths and limitations of the expected products. The analysis provides a robust reference for spatial water observations that will be available from SWOT and assesses possible effects of river embankments, river width and river topography under different hydraulic conditions. Results of the study characterize the expected accuracy of the upcoming SWOT mission and provide additional insights towards the appropriate exploitation of future hydrological observations.

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...

Mars analog minerals' spectral reflectance characteristics under Martian surface conditions

Science.gov (United States)

Poitras, J. T.; Cloutis, E. A.; Salvatore, M. R.; Mertzman, S. A.; Applin, D. M.; Mann, P.

2018-05-01

We investigated the spectral reflectance properties of minerals under a simulated Martian environment. Twenty-eight different hydrated or hydroxylated phases of carbonates, sulfates, and silica minerals were selected based on past detection on Mars through spectral remote sensing data. Samples were ground and dry sieved to <45 μm grain size and characterized by XRD before and after 133 days inside a simulated Martian surface environment (pressure 5 Torr and CO2 fed). Reflectance spectra from 0.35 to 4 μm were taken periodically through a sapphire (0.35-2.5 μm) and zinc selenide (2.5-4 μm) window over a 133-day period. Mineral stability on the Martian surface was assessed through changes in spectral characteristics. Results indicate that the hydrated carbonates studied would be stable on the surface of Mars, only losing adsorbed H2O while maintaining their diagnostic spectral features. Sulfates were less stable, often with shifts in the band position of the SO, Fe, and OH absorption features. Silicas displayed spectral shifts related to SiOH and hydration state of the mineral surface, while diagnostic bands for quartz were stable. Previous detection of carbonate minerals based on 2.3-2.5 μm and 3.4-3.9 μm features appears to be consistent with our results. Sulfate mineral detection is more questionable since there can be shifts in band position related to SO4. The loss of the 0.43 μm Fe3+ band in many of the sulfates indicate that there are fewer potential candidates for Fe3+ sulfates to permanently exist on the Martian surface based on this band. The gypsum sample changed phase to basanite during desiccation as demonstrated by both reflectance and XRD. Silica on Mars has been detected using band depth ratio at 1.91 and 1.96 μm and band minimum position of the 1.4 μm feature, and the properties are also used to determine their age. This technique continues to be useful for positive silica identifications, however, silica age appears to be less consistent

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

High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

Science.gov (United States)

Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

2017-06-01

We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

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.

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

Surface doses under head and neck immobilisation devices

International Nuclear Information System (INIS)

Baveas, E.

2004-01-01

Full text: Methods using ion chambers, TLDs and film were developed to measure the skin-sparing properties of three head and neck immobilisation devices used in radiation therapy, viz. Sinmed multi-perforated and micro-perforated posicast thermoplastic masks (used with a supporting carbon fibre back support), and a Kablite vacuum-formed shell plastic mask (used with a Perspex back support). All measurements were performed with 6 MV beams from Elekta Precise linear accelerators. Two situations have been considered in this study. In the first situation, phantom surface doses under the flat unmoulded mask and back-support materials lying on the surface of a 'solid water' phantom were measured with parallel plate ion chambers and correlated with the physical properties of the materials. In the second situation a particular head and neck treatment technique was adopted and the treatment planned on an anthropomorphic tissue-equivalent phantom. The clinical setup consisted of a wedged pair to the right parotid, planned to deliver a reference dose of 63 Gy to the isocentre, plus an anterior supraclavicular field planned to deliver a reference dose of 50 Gy at a depth of 2 cm. The 3 immobilisation masks were each moulded to the anthropomorphic tissue-equivalent phantom. TLD chips were used to measure the phantom skin dose at a set of 18 locations under each of the 3 immobilisation masks and also without an immobilisation device. The results clearly demonstrate the extent to which the various immobilisation devices increase the surface dose. Results for the first situation are summarised. The averages of the doses recorded by the TLDs in three separate regions for the second situation are shown in Table 2. The combined results show that the areal density of the unmoulded mask materials correlates with the surface dose these materials produce before moulding, but this correlation is lost after moulding for the clinical situation considered. This change upon moulding is

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.

Continuum modeling of ion-beam eroded surfaces under normal incidence: Impact of stochastic fluctuations

International Nuclear Information System (INIS)

Dreimann, Karsten; Linz, Stefan J.

2010-01-01

Graphical abstract: Deterministic surface pattern (left) and its stochastic counterpart (right) arising in a stochastic damped Kuramoto-Sivashinsky equation that serves as a model equation for ion-beam eroded surfaces and is systematically investigated. - Abstract: Using a recently proposed field equation for the surface evolution of ion-beam eroded semiconductor target materials under normal incidence, we systematically explore the impact of additive stochastic fluctuations that are permanently present during the erosion process. Specifically, we investigate the dependence of the surface roughness, the underlying pattern forming properties and the bifurcation behavior on the strength of the fluctuations.

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.

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.

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.

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-active biopolymers from marine bacteria for potential biotechnological applications

Directory of Open Access Journals (Sweden)

Karina Sałek

2016-03-01

Full Text Available Surface-active agents are amphiphilic chemicals that are used in almost every sector of modern industry, the bulk of which are produced by organo-chemical synthesis. Those produced from biological sources (biosurfactants and bioemulsifiers, however, have gained increasing interest in recent years due to their wide structural and functional diversity, lower toxicities and high biodegradability, compared to their chemically-synthesised counterparts. This review aims to present a general overview on surface-active agents, including their classification, where new types of these biomolecules may lay awaiting discovery, and some of the main bottlenecks for their industrial-scale production. In particular, the marine environment is highlighted as a largely untapped source for discovering new types of surface-active agents. Marine bacteria, especially those living associated with micro-algae (eukaryotic phytoplankton, are a highly promising source of polymeric surface-active agents with potential biotechnological applications. The high uronic acids content of these macromolecules has been linked to conferring them with amphiphilic qualities, and their high structural diversity and polyanionic nature endows them with the potential to exhibit a wide range of functional diversity. Production yields (e.g. by fermentation for most microbial surface-active agents have often been too low to meet the volume demands of industry, and this principally remains as the most important bottleneck for their further commercial development. However, new developments in recombinant and synthetic biology approaches can offer significant promise to alleviate this bottleneck. This review highlights a particular biotope in the marine environment that offers promise for discovering novel surface-active biomolecules, and gives a general overview on specific areas that researchers and the industry could focus work towards increasing the production yields of microbial surface

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)

The theory of the interaction of atmospheric aerosol with underlying surface

International Nuclear Information System (INIS)

Buikov, M.V.

1993-01-01

The interaction of wind with underlying surfaces through resuspension makes a great contribution to the total amount of atmospheric aerosols. The dry deposition process results in cleaning of the atmosphere and contamination of near-surface air layers of soil and vegetation. This paper examines the theory leading to an exact solution of the problem of turbulent transportation of pollution taking into account resuspension and dry-deposition. This may be useful for the interpretation of observational data and for the improvement of calculation methods to describe aerosol exchange at surfaces in air. (author)

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

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.

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

Full 2D observation of water surface elevation from SWOT under different flow conditions

Science.gov (United States)

Domeneghetti, Alessio; Schumann, Guy; Rui, Wei; Durand, Michael; Pavelsky, Tamlin

2016-04-01

The upcoming Surface Water and Ocean Topography (SWOT) satellite mission is a joint project of NASA, Centre National d'Etudes Spatiales (CNES, France), the Canadian Space Agency, and the Space Agency of the UK that will provide a first global, high-resolution observation of ocean and terrestrial water surface heights. Characterized by an observation swath of 120 km and an orbit repeat interval of about 21 days, SWOT will provide unprecedented bi-dimensional observations of rivers wider than 50-100 m. Despite many research activities that have investigated potential uses of remotely sensed data from SWOT, potentials and limitations of the spatial observations provided by the satellite mission for flood modeling still remain poorly understood and investigated. In this study we present a first analysis of the spatial observation of water surface elevation that is expected from SWOT for a 140 km reach of the middle-lower portion of the Po River, in Northern Italy. The river stretch is characterized by a main channel varying from 200-500 m in width and a floodplain that can be as wide as 5 km and that is delimited by a system of major embankments. The reconstruction of the hydraulic behavior of the Po River is performed by means of a quasi-2d model built with detailed topographic and bathymetric information (LiDAR, 2 m resolution), while the simulation of the spatial observation sensed by SWOT is performed with a SWOT simulator that mimics the satellite sensor characteristics. Referring to water surface elevations associated with different flow conditions (maximum, minimum and average flow reproduced by means of the quasi-2d numerical model) this work provides a first characterization of the spatial observations provided by SWOT and highlights the strengths and limitations of the expected products. By referring to a real river reach the analysis provides a credible example of the type of spatial observations that will be available after launch of SWOT and offers a first

Simultaneous measurements of top surface and its underlying film surfaces in multilayer film structure.

Science.gov (United States)

Ghim, Young-Sik; Rhee, Hyug-Gyo; Davies, Angela

2017-09-19

With the growth of 3D packaging technology and the development of flexible, transparent electrodes, the use of multilayer thin-films is steadily increasing throughout high-tech industries including semiconductor, flat panel display, and solar photovoltaic industries. Also, this in turn leads to an increase in industrial demands for inspection of internal analysis. However, there still remain many technical limitations to overcome for measurement of the internal structure of the specimen without damage. In this paper, we propose an innovative optical inspection technique for simultaneous measurements of the surface and film thickness corresponding to each layer of multilayer film structures by computing the phase and reflectance over a wide range of wavelengths. For verification of our proposed method, the sample specimen of multilayer films was fabricated via photolithography process, and the surface profile and film thickness of each layer were measured by two different techniques of a stylus profilometer and an ellipsometer, respectively. Comparison results shows that our proposed technique enables simultaneous measurements of the top surface and its underlying film surfaces with high precision, which could not be measured by conventional non-destructive methods.

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

Adherence of platelets to in situ albumin-binding surfaces under flow conditions: role of surface-adsorbed albumin

International Nuclear Information System (INIS)

Guha Thakurta, Sanjukta; Miller, Robert; Subramanian, Anuradha

2012-01-01

Surfaces that preferentially bind human serum albumin (HSA) were generated by grafting albumin-binding linear peptide (LP1) onto silicon surfaces. The research aim was to evaluate the adsorption pattern of proteins and the adhesion of platelets from platelet-poor plasma and platelet-rich plasma, respectively, by albumin-binding surfaces under physiological shear rate (96 and 319 s −1 ) conditions. Bound proteins were quantified using enzyme-linked immunosorbent assays (ELISAs) and two-dimensional gel electrophoresis. A ratio of ∼1000:100:1 of adsorbed HSA, human immunoglobulin (HIgG) and human fibrinogen (HFib) was noted, respectively, on LP1-functionalized surfaces, and a ratio of ∼5:2:1 of the same was noted on control surfaces, as confirmed by ELISAs. The surface-adsorbed von Willebrand factor was undetectable by sensitive ELISAs. The amount of adhered platelets correlated with the ratio of adsorbed HSA/HFib. Platelet morphology was more rounded on LP1-functionalized surfaces when compared to control surfaces. The platelet adhesion response on albumin-binding surfaces can be explained by the reduction in the co-adsorption of other plasma proteins in a surface environment where there is an excess of albumin molecules, coupled with restrictions in the conformational transitions of other surface-adsorbed proteins into hemostatically active forms. (paper)

Physicochemical characterization of engineered nanoparticles under physiological conditions: effect of culture media components and particle surface coating.

Science.gov (United States)

Fatisson, Julien; Quevedo, Ivan R; Wilkinson, Kevin J; Tufenkji, Nathalie

2012-03-01

The use of engineered nanoparticles (ENPs) in commercial products has increased substantially over the last few years. Some research has been conducted in order to determine whether or not such materials are cytotoxic, but questions remain regarding the role that physiological media and sera constituents play in ENP aggregation or stabilization. In this study, several characterization methods were used to evaluate the particle size and surface potential of 6 ENPs suspended in a number of culture media and in the presence of different culture media constituents. Dynamic light scattering (DLS) and fluorescence correlation spectroscopy (FCS) were employed for size determinations. Results were interpreted on the basis of ENP surface potentials evaluated from particle electrophoretic mobilities (EPM). Measurements made after 24h of incubation at 37°C showed that the cell culture medium constituents had only moderate impact on the physicochemical properties of the ENP, although incubation in bovine serum albumin destabilized the colloidal system. In contrast, most of the serum proteins increased colloidal stabilization. Moreover, the type of ENP surface modification played a significant role in ENP behavior whereby the complexity of interactions between the ENPs and the medium components generally decreased with increasing complexity of the particle surface. This investigation emphasizes the importance of ENP characterization under conditions that are representative of cell culture media or physiological conditions for improved assessments of nanoparticle cytotoxicity. Copyright © 2011 Elsevier B.V. All rights reserved.

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

The role of bed surface configuration on river response under increasing flows

Science.gov (United States)

Ferrer-Boix, Carles; Elgueta, María A.; Hassan, Marwan A.

2017-04-01

This research aims to explore how bed surface configuration influence channel evolution, vertical and downstream sediment sorting, and sediment transport in gravel bed streams under varying flows. While a significant body of research has been focused on channel evolution under constant flow regimes, few studies have focused on the impacts of flow variations in channel adjustments. Particularly, we are interested in examining the impact of the degree of bed surface coarsening and particle arrangement on channel adjustments and sediment transport rates. To this end, we conducted a set of experiments in a 0.55 m-wide, 5 m-long tilting flume. Flow discharge during the runs was initially held constant at 25 l/s for a period of time after which discharge was gradually increased at steps of certain duration. Flow rates during the rising limb of the hydrographs ranged from 26 l/s to 40 l/s. Initial bed slope was 0.04 m/m for all runs. Some of the experiments were conducted under no feed conditions while others were carried out with sediment supply, which ranged from 1 kg/h to 10 kg/h. The feed texture in these latter runs was identical to that of the original mixture (Dg = 5.65 mm and σg = 3.05). Bed slopes and surface configuration were obtained after varying times of conditioning under constant flow and no feed. Data acquisition included: 1) bed surface images covering the entire flume, 2) bed scans at 2 mm resolution of the whole flume and 3) real-time measurements of bedload transport (rate and texture) at the outlet of the flume. This set up allows us to obtain fractional particle mobility, i.e. how much bed area covered by a particular grain size changed at a given time and to link to sediment transport rates. Data gathered from this study 1) will contribute to better understanding of river dynamics under unsteady flow conditions (floods) and 2) will help us improve sediment transport predictions under such conditions.

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)

The localization of focal heart activity via body surface potential measurements: tests in a heterogeneous torso phantom

International Nuclear Information System (INIS)

Wetterling, F; Liehr, M; Haueisen, J; Schimpf, P; Liu, H

2009-01-01

The non-invasive localization of focal heart activity via body surface potential measurements (BSPM) could greatly benefit the understanding and treatment of arrhythmic heart diseases. However, the in vivo validation of source localization algorithms is rather difficult with currently available measurement techniques. In this study, we used a physical torso phantom composed of different conductive compartments and seven dipoles, which were placed in the anatomical position of the human heart in order to assess the performance of the Recursively Applied and Projected Multiple Signal Classification (RAP-MUSIC) algorithm. Electric potentials were measured on the torso surface for single dipoles with and without further uncorrelated or correlated dipole activity. The localization error averaged 11 ± 5 mm over 22 dipoles, which shows the ability of RAP-MUSIC to distinguish an uncorrelated dipole from surrounding sources activity. For the first time, real computational modelling errors could be included within the validation procedure due to the physically modelled heterogeneities. In conclusion, the introduced heterogeneous torso phantom can be used to validate state-of-the-art algorithms under nearly realistic measurement conditions.

The localization of focal heart activity via body surface potential measurements: tests in a heterogeneous torso phantom

Science.gov (United States)

Wetterling, F.; Liehr, M.; Schimpf, P.; Liu, H.; Haueisen, J.

2009-09-01

The non-invasive localization of focal heart activity via body surface potential measurements (BSPM) could greatly benefit the understanding and treatment of arrhythmic heart diseases. However, the in vivo validation of source localization algorithms is rather difficult with currently available measurement techniques. In this study, we used a physical torso phantom composed of different conductive compartments and seven dipoles, which were placed in the anatomical position of the human heart in order to assess the performance of the Recursively Applied and Projected Multiple Signal Classification (RAP-MUSIC) algorithm. Electric potentials were measured on the torso surface for single dipoles with and without further uncorrelated or correlated dipole activity. The localization error averaged 11 ± 5 mm over 22 dipoles, which shows the ability of RAP-MUSIC to distinguish an uncorrelated dipole from surrounding sources activity. For the first time, real computational modelling errors could be included within the validation procedure due to the physically modelled heterogeneities. In conclusion, the introduced heterogeneous torso phantom can be used to validate state-of-the-art algorithms under nearly realistic measurement conditions.

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.

Layer Dependence and Light Tuning Surface Potential of 2D MoS2 on Various Substrates.

Science.gov (United States)

Li, Feng; Qi, Junjie; Xu, Minxuan; Xiao, Jiankun; Xu, Yuliang; Zhang, Xiankun; Liu, Shuo; Zhang, Yue

2017-04-01

Here surface potential of chemical vapor deposition (CVD) grown 2D MoS 2 with various layers is reported, and the effect of adherent substrate and light illumination on surface potential of monolayer MoS 2 are investigated. The surface potential of MoS 2 on Si/SiO 2 substrate decreases from 4.93 to 4.84 eV with the increase in the number of layer from 1 to 4 or more. Especially, the surface potentials of monolayer MoS 2 are strongly dependent on its adherent substrate, which are determined to be 4.55, 4.88, 4.93, 5.10, and 5.50 eV on Ag, graphene, Si/SiO 2 , Au, and Pt substrates, respectively. Light irradiation is introduced to tuning the surface potential of monolayer MoS 2 , with the increase in light intensity, the surface potential of MoS 2 on Si/SiO 2 substrate decreases from 4.93 to 4.74 eV, while increases from 5.50 to 5.56 eV on Pt substrate. The I-V curves on vertical of monolayer MoS 2 /Pt heterojunction show the decrease in current with the increase of light intensity, and Schottky barrier height at MoS 2 /Pt junctions increases from 0.302 to 0.342 eV. The changed surface potential can be explained by trapped charges on surface, photoinduced carriers, charge transfer, and local electric field. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Polarization Patterns of Transmitted Celestial Light under Wavy Water Surfaces

Directory of Open Access Journals (Sweden)

Guanhua Zhou

2017-03-01

Full Text Available This paper presents a model to describe the polarization patterns of celestial light, which includes sunlight and skylight, when refracted by wavy water surfaces. The polarization patterns and intensity distribution of refracted light through the wave water surface were calculated. The model was validated by underwater experimental measurements. The experimental and theoretical values agree well qualitatively. This work provides a quantitative description of the repolarization and transmittance of celestial light transmitted through wave water surfaces. The effects of wind speed and incident sources on the underwater refraction polarization patterns are discussed. Scattering skylight dominates the polarization patterns while direct solar light is the dominant source of the intensity of the underwater light field. Wind speed has an influence on disturbing the patterns under water.

Exchangeable cations-mediated photodegradation of polycyclic aromatic hydrocarbons (PAHs) on smectite surface under visible light

Energy Technology Data Exchange (ETDEWEB)

Jia, Hanzhong, E-mail: jiahz@ms.xjb.ac.cn [Laboratory of Environmental Sciences and Technology, Xinjiang Technical Institute of Physics & Chemistry, Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011 (China); Li, Li [Laboratory of Environmental Sciences and Technology, Xinjiang Technical Institute of Physics & Chemistry, Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011 (China); Chen, Hongxia; Zhao, Yue [Laboratory of Environmental Sciences and Technology, Xinjiang Technical Institute of Physics & Chemistry, Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011 (China); School of Geology and Mining Engineering, Xinjiang University, Urumqi 830046 (China); Li, Xiyou [Laboratory of Environmental Sciences and Technology, Xinjiang Technical Institute of Physics & Chemistry, Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011 (China); Wang, Chuanyi, E-mail: cywang@ms.xjb.ac.cn [Laboratory of Environmental Sciences and Technology, Xinjiang Technical Institute of Physics & Chemistry, Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011 (China)

2015-04-28

Graphical abstract: Roles of exchangeable cations in PAHs photodegradation on clay surafces under visible light. - Highlights: • Photolysis rate are strongly dependent on the type of cations on clay surface. • The strength of “cation–π” interactions governs the photodegradation rate of PAHs. • Several exchangeable cations could cause a shift in the absorption spectrum of PAHs. • Exchangeable cations influence the type and amount of reactive intermediates. - Abstract: Clay minerals saturated with different exchangeable cations are expected to play various roles in photodegradation of polycyclic aromatic hydrocarbons (PAHs) via direct and/or indirect pathways on clay surfaces. In the present study, anthracene and phenanthrene were selected as molecule probes to investigate the roles of exchangeable cations on their photodegradation under visible light irradiation. For five types of cation-modified smectite clays, the photodegradation rate of anthracene and phenanthrene follows the order: Fe{sup 3+} > Al{sup 3+} > Cu{sup 2+} >> Ca{sup 2+} > K{sup +} > Na{sup +}, which is consistent with the binding energy of cation–π interactions between PAHs and exchangeable cations. The result suggests that PAHs photolysis rate depends on cation–π interactions on clay surfaces. Meanwhile, the deposition of anthracene at the Na{sup +}-smectite and K{sup +}-smectite surface favors solar light absorption, resulting in enhanced direct photodecomposition of PAHs. On the other hand, smectite clays saturated with Fe{sup 3+}, Al{sup 3+}, and Cu{sup 2+} are highly photoreactive and can act as potential catalysts giving rise to oxidative radicals such as O{sub 2}{sup −}· , which initiate the transformation of PAHs. The present work provides valuable insights into understanding the transformation and fate of PAHs in the natural soil environment and sheds light on the development of technologies for contaminated land remediation.

Exchangeable cations-mediated photodegradation of polycyclic aromatic hydrocarbons (PAHs) on smectite surface under visible light

International Nuclear Information System (INIS)

Jia, Hanzhong; Li, Li; Chen, Hongxia; Zhao, Yue; Li, Xiyou; Wang, Chuanyi

2015-01-01

Graphical abstract: Roles of exchangeable cations in PAHs photodegradation on clay surafces under visible light. - Highlights: • Photolysis rate are strongly dependent on the type of cations on clay surface. • The strength of “cation–π” interactions governs the photodegradation rate of PAHs. • Several exchangeable cations could cause a shift in the absorption spectrum of PAHs. • Exchangeable cations influence the type and amount of reactive intermediates. - Abstract: Clay minerals saturated with different exchangeable cations are expected to play various roles in photodegradation of polycyclic aromatic hydrocarbons (PAHs) via direct and/or indirect pathways on clay surfaces. In the present study, anthracene and phenanthrene were selected as molecule probes to investigate the roles of exchangeable cations on their photodegradation under visible light irradiation. For five types of cation-modified smectite clays, the photodegradation rate of anthracene and phenanthrene follows the order: Fe 3+ > Al 3+ > Cu 2+ >> Ca 2+ > K + > Na + , which is consistent with the binding energy of cation–π interactions between PAHs and exchangeable cations. The result suggests that PAHs photolysis rate depends on cation–π interactions on clay surfaces. Meanwhile, the deposition of anthracene at the Na + -smectite and K + -smectite surface favors solar light absorption, resulting in enhanced direct photodecomposition of PAHs. On the other hand, smectite clays saturated with Fe 3+ , Al 3+ , and Cu 2+ are highly photoreactive and can act as potential catalysts giving rise to oxidative radicals such as O 2 − · , which initiate the transformation of PAHs. The present work provides valuable insights into understanding the transformation and fate of PAHs in the natural soil environment and sheds light on the development of technologies for contaminated land remediation

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

Effects of geometric modulation and surface potential heterogeneity on electrokinetic flow and solute transport in a microchannel

Science.gov (United States)

Bera, Subrata; Bhattacharyya, S.

2018-04-01

A numerical investigation is performed on the electroosmotic flow (EOF) in a surface-modulated microchannel to induce enhanced solute mixing. The channel wall is modulated by placing surface-mounted obstacles of trigonometric shape along which the surface potential is considered to be different from the surface potential of the homogeneous part of the wall. The characteristics of the electrokinetic flow are governed by the Laplace equation for the distribution of external electric potential; the Poisson equation for the distribution of induced electric potential; the Nernst-Planck equations for the distribution of ions; and the Navier-Stokes equations for fluid flow simultaneously. These nonlinear coupled set of governing equations are solved numerically by a control volume method over the staggered system. The influence of the geometric modulation of the surface, surface potential heterogeneity and the bulk ionic concentration on the EOF is analyzed. Vortical flow develops near a surface modulation, and it becomes stronger when the surface potential of the modulated region is in opposite sign to the surface potential of the homogeneous part of the channel walls. Vortical flow also depends on the Debye length when the Debye length is in the order of the channel height. Pressure drop along the channel length is higher for a ribbed wall channel compared to the grooved wall case. The pressure drop decreases with the increase in the amplitude for a grooved channel, but increases for a ribbed channel. The mixing index is quantified through the standard deviation of the solute distribution. Our results show that mixing index is higher for the ribbed channel compared to the grooved channel with heterogeneous surface potential. The increase in potential heterogeneity in the modulated region also increases the mixing index in both grooved and ribbed channels. However, the mixing performance, which is the ratio of the mixing index to pressure drop, reduces with the rise in

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.

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.

Estimation of Downwelling Surface Longwave Radiation under Heavy Dust Aerosol Sky

Directory of Open Access Journals (Sweden)

Chunlei Wang

2017-02-01

Full Text Available The variation of aerosols, especially dust aerosol, in time and space plays an important role in climate forcing studies. Aerosols can effectively reduce land surface longwave emission and re-emit energy at a colder temperature, which makes it difficult to estimate downwelling surface longwave radiation (DSLR with satellite data. Using the latest atmospheric radiative transfer code (MODTRAN 5.0, we have simulated the outgoing longwave radiation (OLR and DSLR under different land surface types and atmospheric profile conditions. The results show that dust aerosol has an obvious “warming” effect to longwave radiation compared with other aerosols; that aerosol longwave radiative forcing (ALRF increased with the increasing of aerosol optical depth (AOD; and that the atmospheric water vapor content (WVC is critical to the understanding of ALRF. A method is proposed to improve the accuracy of DSLR estimation from satellite data for the skies under heavy dust aerosols. The AOD and atmospheric WVC under cloud-free conditions with a relatively simple satellite-based radiation model yielding the high accurate DSLR under heavy dust aerosol are used explicitly as model input to reduce the effects of dust aerosol on the estimation of DSLR. Validations of the proposed model with satellites data and field measurements show that it can estimate the DSLR accurately under heavy dust aerosol skies. The root mean square errors (RMSEs are 20.4 W/m2 and 24.2 W/m2 for Terra and Aqua satellites, respectively, at the Yingke site, and the biases are 2.7 W/m2 and 9.6 W/m2, respectively. For the Arvaikheer site, the RMSEs are 23.2 W/m2 and 19.8 W/m2 for Terra and Aqua, respectively, and the biases are 7.8 W/m2 and 10.5 W/m2, respectively. The proposed method is especially applicable to acquire relatively high accurate DSLR under heavy dust aerosol using MODIS data with available WVC and AOD data.

ESCA and electron diffraction studies of InP surface heated under As molecular beam exposure

International Nuclear Information System (INIS)

Sugiura, Hideo; Yamaguchi, Masafumi; Shibukawa, Atsushi

1983-01-01

Chemical composition of InP substrate surface heattreated under As molecular beam exposure in an ultrahigh vacuum chamber was studied with ESCA, and surface reconstruction of the substrate was examined by in-situ electron diffraction. The InP substrate heated under the exposure of As molecular beam has mirror surface up to 590 0 C while the surface of InP heated above 400 0 C in vacuum is roughened. The ESCA study shows that thin InAs layer (thickness 0 C under the exposure of As. The electron diffraction study indicates that the InP is cleaned at about 500 0 C in As pressures of 10 -7 - 10 -5 Torr. The InP surface is prevented from thermally decomposing by the coverage of the InAs layer, which may be formed through the following process: 2InPO 4 + As 4 → 2InAs + P 2 O 5 + As 2 O 3 . (author)

Potential Biosignificant Interest and Surface Activity of Efficient Heterocyclic Derivatives.

Science.gov (United States)

El-Sayed, Refat; Althagafi, Ismail

2016-01-01

Some functionalized pyridine and fused system derivatives were synthesized using enaminonitrile derivative 5 as a starting material for the reaction, with various reagents under different conditions. Propoxylation of these compounds using different moles of propylene oxide (3, 5 and 7 moles) leads to a novel group of surface active agents. The antimicrobial and surface activities of the synthesized compounds were investigated. Most of the evaluated compounds proved to be active as antibacterial and antifungal agents and showed good surface activity, which makes them suitable for diverse applications such as the manufacturing of emulsifiers, cosmetics, drugs, pesticides, etc. Additionally, biodegradation testing exhibits significant breakdown within six to seven days, and hence, lowers the toxicity to human beings and becomes environmentally friendly.

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.

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.

In Situ Ambient Pressure X-ray Photoelectron Spectroscopy of Cobalt Perovskite Surfaces under Cathodic Polarization at High Temperatures

KAUST Repository

Crumlin, Ethan J.; Mutoro, Eva; Hong, Wesley T.; Biegalski, Michael D.; Christen, Hans M.; Liu, Zhi; Bluhm, Hendrik; Shao-Horn, Yang

2013-01-01

Heterostructured oxide interfaces have demonstrated enhanced oxygen reduction reaction rates at elevated temperatures (∼500-800 C); however, the physical origin underlying this enhancement is not well understood. By using synchrotron-based in situ ambient pressure X-ray photoelectron spectroscopy (APXPS), we focus on understanding the surface electronic structure, elemental composition, and chemical nature of epitaxial La0.8Sr 0.2CoO3-δ (LSC113), (La 0.5Sr0.5)2CoO4±δ (LSC214), and LSC214-decorated LSC113 (LSC 113/214) thin films as a function of applied electrical potentials (0 to -800 mV) at 520 C and p(O2) of 1 × 10-3 atm. Shifts in the top of the valence band binding energy and changes in the Sr 3d and O 1s spectral components under applied bias reveal key differences among the film chemistries, most notably in the degree of Sr segregation to the surface and quantity of active oxygen sites in the perovskite termination layer. These differences help to identify important factors governing the enhanced activity of oxygen electrocatalysis observed for the LSC113/214 heterostructured surface. © 2013 American Chemical Society.

In Situ Ambient Pressure X-ray Photoelectron Spectroscopy of Cobalt Perovskite Surfaces under Cathodic Polarization at High Temperatures

KAUST Repository

Crumlin, Ethan J.

2013-08-08

Heterostructured oxide interfaces have demonstrated enhanced oxygen reduction reaction rates at elevated temperatures (∼500-800 C); however, the physical origin underlying this enhancement is not well understood. By using synchrotron-based in situ ambient pressure X-ray photoelectron spectroscopy (APXPS), we focus on understanding the surface electronic structure, elemental composition, and chemical nature of epitaxial La0.8Sr 0.2CoO3-δ (LSC113), (La 0.5Sr0.5)2CoO4±δ (LSC214), and LSC214-decorated LSC113 (LSC 113/214) thin films as a function of applied electrical potentials (0 to -800 mV) at 520 C and p(O2) of 1 × 10-3 atm. Shifts in the top of the valence band binding energy and changes in the Sr 3d and O 1s spectral components under applied bias reveal key differences among the film chemistries, most notably in the degree of Sr segregation to the surface and quantity of active oxygen sites in the perovskite termination layer. These differences help to identify important factors governing the enhanced activity of oxygen electrocatalysis observed for the LSC113/214 heterostructured surface. © 2013 American Chemical Society.

Characterization of photosynthetic gas exchange in leaves under simulated adaxial and abaxial surfaces alternant irradiation.

Science.gov (United States)

Zhang, Zi-Shan; Li, Yu-Ting; Gao, Hui-Yuan; Yang, Cheng; Meng, Qing-Wei

2016-07-05

Previous investigations on photosynthesis have been performed on leaves irradiated from the adaxial surface. However, leaves usually sway because of wind. This action results in the alternating exposure of both the adaxial and abaxial surfaces to bright sunlight. To simulate adaxial and abaxial surfaces alternant irradiation (ad-ab-alt irradiation), the adaxial or abaxial surface of leaves were exposed to light regimes that fluctuated between 100 and 1,000 μmol m(-2) s(-1). Compared with constant adaxial irradiation, simulated ad-ab-alt irradiation suppressed net photosynthetic rate (Pn) and transpiration (E) but not water use efficiency. These suppressions were aggravated by an increase in alternant frequency of the light intensity. When leaves were transferred from constant light to simulated ad-ab-alt irradiation, the maximum Pn and E during the high light period decreased, but the rate of photosynthetic induction during this period remained constant. The sensitivity of photosynthetic gas exchange to simulated ad-ab-alt irradiation was lower on abaxial surface than adaxial surface. Under simulated ad-ab-alt irradiation, higher Pn and E were measured on abaxial surface compared with adaxial surface. Therefore, bifacial leaves can fix more carbon than leaves with two "sun-leaf-like" surfaces under ad-ab-alt irradiation. Photosynthetic research should be conducted under dynamic conditions that better mimic nature.

Materials surface modification by plasma bombardment under simultaneous erosion and redeposition conditions

International Nuclear Information System (INIS)

Hirooka, Y.; Goebel, D.M.; Conn, R.W.

1986-07-01

The first in-depth investigation of surface modification of materials by continuous, high-flux argon plasma bombardment under simultaneous erosion and redeposition conditions have been carried out for copper and 304 stainless steel using the PISCES facility. The plasma bombardment conditions are: incident ion flux range from 10 17 to 10 19 ions sec -1 cm -2 , total ion fluence is controlled between 10 19 and 10 22 ions cm -2 , electron temperature range from 5 to 15 eV, and plasma density range from 10 11 to 10 13 cm -3 . The incident ion energy is 100 eV. The sample temperature is between 300 and 700K. Under redeposition dominated conditions, the material erosion rate due to the plasma bombardment is significantly smaller (by a factor up to 10) than that can be expected from the classical ion beam sputtering yield data. It is found that surface morphologies of redeposited materials strongly depend on the plasma bombardment condition. The effect of impurities on surface morphology is elucidated in detail. First-order modelings are implemented to interpret the reduced erosion rate and the surface evolution. Also, fusion related surface properties of redeposited materials such as hydrogen reemission and plasma driven permeation have been characterized

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)

Calculated Fermi surface properties of LaSn3 and YSn3 under pressure

International Nuclear Information System (INIS)

Kanchana, V.

2012-01-01

The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn 3 and YSn 3 intermetallic compounds are studied under pressure within the frame work of density functional theory including spin-orbit coupling. The LaSn 3 Fermi surface consists of two sheets, of which the second is very complex. Under pressure a third sheet appears around compression V/V 0 =0.94, while a small topology changes in the second sheet is seen at compression V/V 0 =0.90. This may be in accordance with the anomalous behavior in the superconducting transition temperature observed in LaSn 3 , which has been suggested to reflect a Fermi surface topological transition, along with a non-monotonic pressure dependence of the density of states at the Fermi level. The similar behavior is not observed in YSn 3 for which the Fermi surface includes three sheets already at ambient conditions, and the topology remains unchanged under pressure. The reason for the difference in behavior between LaSn 3 and YSn 3 is the role of spin-orbit coupling and the hybridization of La-4f state with the Sn-p state in the vicinity of the Fermi level, which is well explained using the band structure calculation. The elastic constants and related mechanical properties are calculated at ambient as well as at elevated pressures. The elastic constants increase with pressure for both compounds and satisfy the conditions for mechanical stability under pressure. (author)

Analytical solutions of the Dirac equation under Hellmann–Frost–Musulin potential

International Nuclear Information System (INIS)

Onate, C.A.; Onyeaju, M.C.; Ikot, A.N.

2016-01-01

The approximate analytical solutions of the Dirac equation with Hellmann–Frost–Musulin potential have been studied by using the generalized parametric Nikiforov–Uvarov (NU) method for arbitrary spin–orbit quantum number k under the spin and pseudospin symmetries. The Hellmann–Frost–Musulin potential is a superposition potential that consists of Yukawa potential, Coulomb potential, and Frost–Musulin potential. As a particular case, we found the energy levels of the non-relativistic limit of the spin symmetry. The energy equation of Yukawa potential, Coulomb potential, Hellmann potential and Frost–Musulin potential are obtained. Energy values are generated for some diatomic molecules.

Analytical solutions of the Dirac equation under Hellmann–Frost–Musulin potential

Energy Technology Data Exchange (ETDEWEB)

Onate, C.A., E-mail: oaclems14@physicist.net [Physics Department, University of Benin (Nigeria); Onyeaju, M.C.; Ikot, A.N. [Theoretical Physics Group, Physics Department, University of Port Harcourt (Nigeria)

2016-12-15

The approximate analytical solutions of the Dirac equation with Hellmann–Frost–Musulin potential have been studied by using the generalized parametric Nikiforov–Uvarov (NU) method for arbitrary spin–orbit quantum number k under the spin and pseudospin symmetries. The Hellmann–Frost–Musulin potential is a superposition potential that consists of Yukawa potential, Coulomb potential, and Frost–Musulin potential. As a particular case, we found the energy levels of the non-relativistic limit of the spin symmetry. The energy equation of Yukawa potential, Coulomb potential, Hellmann potential and Frost–Musulin potential are obtained. Energy values are generated for some diatomic molecules.

Quantitative analysis by X-ray fractography of fatigue fractured surface under variable amplitude loading

International Nuclear Information System (INIS)

Akita, Koichi; Kodama, Shotaro; Misawa, Hiroshi

1994-01-01

X-ray fractography is a method of analysing the causes of accidental fracture of machine components or structures. Almost all of the previous research on this problem has been carried out using constant amplitude fatigue tests. However, the actual loads on components and structures are usually of variable amplitudes. In this study, X-ray fractography was applied to fatigue fractured surfaces produced by variable amplitude loading. Fatigue tests were carried out on Ni-Cr-Mo steel CT specimens under the conditions of repeated, two-step and multiple-step loading. Residual stresses were measured on the fatigue fractured surface by an X-ray diffraction method. The relationships between residual stress and stress intensity factor or crack propagation rate were studied. They were discussed in terms of the quantitative expressions under constant amplitude loading, proposed by the authors in previous papers. The main results obtained were as follows : (1) It was possible to estimate the crack propagation rate of the fatigue fractured surface under variable amplitude loading by using the relationship between residual stress and stress intensity factor under constant amplitude loading. (2) The compressive residual stress components on the fatigue fractured surface correspond with cyclic softening of the material rather than with compressive plastic deformation at the crack tip. (author)

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

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.

Residual stresses relaxation in surface-hardened half-space under creep conditions

Directory of Open Access Journals (Sweden)

Vladimir P. Radchenko

2015-09-01

Full Text Available We developed the method for solving the problem of residual stresses relaxation in surface-hardened layer of half-space under creep conditions. At the first stage we made the reconstruction of stress-strain state in half-space after plastic surface hardening procedure based on partial information about distribution for one residual stress tensor component experimentally detected. At the second stage using a numerical method we solve the problem of relaxation of self-balanced residual stresses under creep conditions. To solve this problem we introduce the following Cartesian system: x0y plane is aligned with hardened surface of half-space and 0z axis is directed to the depth of hardened layer. We also introduce the hypotheses of plane sections parallel to x0z and y0z planes. Detailed analysis of the problem has been done. Comparison of the calculated data with the corresponding test data was made for plane specimens (rectangular parallelepipeds made of EP742 alloy during T=650°C after the ultrasonic hardening with four hardening modes. We use half-space to model these specimens because penetration's depth of residual stresses is less than specimen general size in two digit exponent. There is enough correspondence of experimental and calculated data. It is shown that there is a decay (in modulus of pressing residual stresses under creep in 1.4–1.6 times.

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).

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.

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.

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

Step-wise potential development across the lipid bilayer under external electric fields

Science.gov (United States)

Majhi, Amit Kumar

2018-04-01

Pore formation across the bilayers under external electric field is an important phenomenon, which has numerous applications in biology and bio-engineering fields. However, it is not a ubiquitous event under all field applications. To initiate a pore in the bilayer a particular threshold electric field is required. The electric field alters the intrinsic potential distribution across the bilayer as we as it enhances total potential drop across the bilayer, which causes the pore formation. The intrinsic potential profile has a maximum peak value, which is 0.8 V and it gets enhanced under application of external field, 0.43 V/nm. The peak value becomes 1.4 V when a pore appears in the bilayer and it continues to evolve as along as the external electric field remains switched on.

High volume hydraulic fracturing operations: potential impacts on surface water and human health.

Science.gov (United States)

Mrdjen, Igor; Lee, Jiyoung

2016-08-01

High volume, hydraulic fracturing (HVHF) processes, used to extract natural gas and oil from underground shale deposits, pose many potential hazards to the environment and human health. HVHF can negatively affect the environment by contaminating soil, water, and air matrices with potential pollutants. Due to the relatively novel nature of the process, hazards to surface waters and human health are not well known. The purpose of this article is to link the impacts of HVHF operations on surface water integrity, with human health consequences. Surface water contamination risks include: increased structural failure rates of unconventional wells, issues with wastewater treatment, and accidental discharge of contaminated fluids. Human health risks associated with exposure to surface water contaminated with HVHF chemicals include increased cancer risk and turbidity of water, leading to increased pathogen survival time. Future research should focus on modeling contamination spread throughout the environment, and minimizing occupational exposure to harmful chemicals.

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

Sand Transport under Highly Turbulent Airflow on a Beach Surface

Science.gov (United States)

Baas, A. C. W.; Jackson, D. W. T.; Cooper, J. A. G.; Lynch, K.; Delgado-Fernandez, I.; Beyers, J. H. M.

2012-04-01

The past decade has seen a growing body of research on the relation between turbulence in the wind and the resultant transport of sediment over active sand surfaces. Widespread use of sonic anemometry and high-frequency sand transport sensors and traps have facilitated recent field studies over dunes and beach surfaces, to move beyond monitoring of mean wind speed and bulk transport to more detailed measurements at much higher spatio-temporal resolutions. In this paper we present results of a field study conducted in the recirculation flow and re-attachment zone on a beach behind a foredune at Magilligan Strand, Northern Ireland. The offshore winds over the foredune at this site are associated with flow separation and reversal located over the beach surface in the lee of the dune row, often strong enough to induce sand transport toward the toe of the foredune ('against' the overall offshore flow). The re-attachment and recirculation zone are associated with strongly turbulent fluid flow and complex streamlines that do not follow the underlying topography. High frequency (25 Hz) wind and sand transport data were collected at a grid of point locations distributed over the beach surface between 35 m to 55 m distance from the 10 m high dune crest, using ultrasonic anemometers at 0.5 m height and co-located load cell traps and Safires at the bed surface. The wind data are used to investigate the role of Reynolds shear stresses and quadrant analysis techniques for identifying burst-sweep events in relation to sand transport events. This includes an assessment of the issues involved with data rotations for yaw, pitch, and roll corrections relative to complex flow streamlines, and the subsequently derived turbulence parameters based on fluctuating vector components (u', v', w'). Results illustrate how transport may exist under threshold mean velocities because of the role played by coherent flow structures, and the findings corroborate previous findings that shear velocity

Microjetting from a grooved Al surface under supported and unsupported shocks

Science.gov (United States)

Shao, Jian-Li; Wang, Pei; He, An-Min

2014-08-01

Using molecular dynamics methods, we simulate and compare the microjetting from a grooved Al surface induced by supported and unsupported shocks at different breakout pressures. Via the analysis on the microjetting morphologies and mass distributions, we find that the threshold of shock breakout pressure for the microjetting formation is almost same, but the variation of microjet mass with shock pressure shows a great difference for the two loading patterns. Under supported shock loading, the microjet mass keeps a continuous increase with increasing shock pressure, and release melting can enhance it markedly. By contrast, the microjet mass under unsupported shocks is smaller and seems no remarkable increase with shock pressure in our simulations (at extremely short pulses), implying the shock decaying can weaken the microjetting. Of course, a large area of fragments near the surface may form in this case. The microjet source distributions corresponding to supported and unsupported shocks are presented. It is found that the former becomes apparently broader than the latter with increasing shock pressure. Besides, the microjet tip velocity under supported shocks may appear a reduction because of the material strength effect below release melting. While under unsupported shocks, all the microjets in solid and melted states will experience the reduction of tip velocity. These decrements of tip velocity can be fitted by an exponential function.

Biotransformation potential of phytosterols under anoxic and anaerobic conditions.

Science.gov (United States)

Dykstra, C M; Giles, H D; Banerjee, S; Pavlostathis, S G

2014-01-01

The biotransformation potential of three phytosterols (campesterol, stigmasterol and β-sitosterol) under denitrifying, sulfate-reducing and fermentative/methanogenic conditions was assessed. Using a group contribution method, the standard Gibbs free energy of phytosterols was calculated and used to perform theoretical energetic calculations. The oxidation of phytosterols under aerobic, nitrate-reducing, sulfate-reducing and methanogenic conditions was determined to be energetically feasible. However, using semi-continuously fed cultures maintained at 20-22 °C over 16 weekly feeding cycles (112 days; retention time, 21 days), phytosterol removal was observed under nitrate-reducing and sulfate-reducing conditions, but not under fermentative/methanogenic conditions. Under sulfate-reducing conditions, stigmast-4-en-3-one was identified as an intermediate of phytosterol biotransformation, a reaction more likely carried out by dehydrogenases/isomerases, previously reported to act on cholesterol under both oxic and anoxic (denitrifying) conditions. Further study of the biotransformation of phytosterols under anoxic/anaerobic conditions is necessary to delineate the factors and conditions leading to enhanced phytosterol biodegradation and the development of effective biological treatment systems for the removal of phytosterols from pulp and paper wastewaters and other phytosterol-bearing waste streams.

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)

In vitro cytotoxicity and phototoxicity of surface-modified gold nanoparticles associated with neutral red as a potential drug delivery system in phototherapy

Energy Technology Data Exchange (ETDEWEB)

Verissimo, Tanira V. [School of Health Sciences, University of Brasilia, Brasilia (Brazil); Laboratory of Photochemistry and Nanobiotechnology, Faculty of Ceilandia, University of Brasilia, Brasilia (Brazil); Santos, Naiara T. [School of Health Sciences, University of Brasilia, Brasilia (Brazil); Silva, Jaqueline R.; Azevedo, Ricardo B. [Institute of Biological Sciences, University of Brasilia, Brasilia (Brazil); Gomes, Anderson J., E-mail: ajgomes@unb.br [School of Health Sciences, University of Brasilia, Brasilia (Brazil); Laboratory of Photochemistry and Nanobiotechnology, Faculty of Ceilandia, University of Brasilia, Brasilia (Brazil); Lunardi, Claure N., E-mail: clunardi@unb.br [School of Health Sciences, University of Brasilia, Brasilia (Brazil); Laboratory of Photochemistry and Nanobiotechnology, Faculty of Ceilandia, University of Brasilia, Brasilia (Brazil)

2016-08-01

The surface of gold nanoparticles (AuNP) was modified, improving their interaction with neutral red (NR), by using sodium thioglycolate (TGA) as a covering agent. The resulting NR-AuNPTGA system was evaluated as a potential drug delivery system for photodynamic therapy (PDT). The associations of NR with the gold nanoparticles were evaluated using UV-vis spectrometry and measurement of their zeta potential and size distribution. The toxicity and phototoxicity of NR, AuNPTGA and NR-AuNPTGA were evaluated in NIH-3T3 fibroblast and 4T1 tumor cell lines. The compounds NR and NR-AuNPTGA induced toxicity in 4T1 tumor cells and NIH-3T3 fibroblasts under visible light irradiation. Modification of the surface of AuNP with TGA prevented nanoparticle aggregation and allowed greater association with NR molecules than for naked AuNP. The photosensitizer (PS) characteristics were not affected by its association with the modified surface of the gold nanoparticles, leading to a reduction of cell viability in both cell lines assayed. This NR-AuNPTGA system is a promising drug delivery system for photodynamic cancer therapy. - Highlights: • Modified gold nanoparticle (AuNP) by sodium thioglicolate (TGA) prevents aggregation. • Neutral red (NR) adsorbed on the surface of modified gold nanoparticles (AuNPTGA). • AuNPTGA is suitable as a platform to deliver the NR under irradiation process. • Photodamage of 90% was achieved by NR added to AuNPTGA in 4T1 and NIH-3T3 cells.

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

Zeta-potential data reliability of gold nanoparticle biomolecular conjugates and its application in sensitive quantification of surface absorbed protein.

Science.gov (United States)

Wang, Wenjie; Ding, Xiaofan; Xu, Qing; Wang, Jing; Wang, Lei; Lou, Xinhui

2016-12-01

Zeta potentials (ZP) of gold nanoparticle bioconjugates (AuNP-bios) provide important information on surface charge that is critical for many applications including drug delivery, biosensing, and cell imaging. The ZP measurements (ZPMs) are conducted under an alternative electrical field at a high frequency under laser irradiation, which may strongly affect the status of surface coating of AuNP-bios and generate unreliable data. In this study, we systemically evaluated the ZP data reliability (ZPDR) of citrate-, thiolated single stranded DNA-, and protein-coated AuNPs mainly according to the consistence of ZPs in the repeated ZPMs and the changes of the hydrodynamic size before and after the ZPMs. We found that the ZPDR was highly dependent on both buffer conditions and surface modifications. Overall, the higher ionic strength of the buffer and the lower affinity of surface bounders were related with the worse ZPDR. The ZPDR of citrate-coated AuNP was good in water, but bad in 10mM phosphate buffer (PB), showing substantially decrease of the absolute ZP values after each measurement, probably due to the electrical field facilitated adsorption of negatively charged phosphate ions on AuNPs. The significant desorption of DNAs from AuNP was observed in the PB containing medium concentration of NaCl, but not in PB. The excellent ZPDR of bovine serum albumin (BSA)-coated AuNP was observed at high salt concentrations and low surface coverage, enabling ZPM as an ultra-sensitive tool for protein quantification on the surface of AuNPs with a single molecule resolution. Copyright © 2016 Elsevier B.V. All rights reserved.

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.

Molecular Dynamics Simulation and Analysis of Interfacial Water at Selected Sulfide Mineral Surfaces under Anaerobic Conditions

Energy Technology Data Exchange (ETDEWEB)

Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.

2014-04-10

In this paper, we report on a molecular dynamics simulation (MDS) study of the behavior of interfacial water at selected sulfide mineral surfaces under anaerobic conditions. The study revealed the interfacial water structure and wetting characteristics of the pyrite (100) surface, galena (100) surface, chalcopyrite (012) surface, sphalerite (110) surface, and molybdenite surfaces (i.e., the face, armchair-edge, and zigzag-edge surfaces), including simulated contact angles, relative number density profiles, water dipole orientations, hydrogen-bonding, and residence times. For force fields of the metal and sulfur atoms in selected sulfide minerals used in the MDS, we used the universal force field (UFF) and another set of force fields optimized by quantum chemical calculations for interactions with interfacial water molecules at selected sulfide mineral surfaces. Simulation results for the structural and dynamic properties of interfacial water molecules indicate the natural hydrophobic character for the selected sulfide mineral surfaces under anaerobic conditions as well as the relatively weak hydrophobicity for the sphalerite (110) surface and two molybdenite edge surfaces. Part of the financial support for this study was provided by the U.S. Department of Energy (DOE) under Basic Science Grant No. DE-FG-03-93ER14315. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE, funded work performed by Liem X. Dang. Battelle operates Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES. The authors are grateful to Professor Tsun-Mei Chang for valuable discussions.

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.

Transport and diffusion on crystalline surfaces under external forces

International Nuclear Information System (INIS)

Lindenberg, Katja; Lacasta, A M; Sancho, J M; Romero, A H

2005-01-01

We present a numerical study of classical particles obeying a Langevin equation and moving on a solid crystalline surface under an external force that may either be constant or modulated by periodic oscillations. We focus on the particle drift velocity and diffusion. The roles of friction and equilibrium thermal fluctuations are studied for two nonlinear dynamical regimes corresponding to low and to high but finite friction. We identify a number of resonances and antiresonances, and provide phenomenological interpretations of the observed behaviour

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.

Effect of nanodimensional polyethylenimine layer on surface potential barriers of hybrid structures based on silicon single crystal

Science.gov (United States)

Malyar, Ivan V.; Gorin, Dmitry A.; Stetsyura, Svetlana V.

2013-01-01

In this report we present the analysis of I-V curves for MIS-structures like silicon substrate / nanodimensional polyelectrolyte layer / metal probe (contact) which is promising for biosensors, microfluidic chips, different devices of molecular electronics, such as OLEDs, solar cells, where polyelectrolyte layers can be used to modify semiconductor surface. The research is directed to investigate the contact phenomena which influence the resulting signal of devices mentioned above. The comparison of I-V characteristics of such structures measured by scanning tunnel microscopy (contactless technique) and using contact areas deposited by thermal evaporation onto the organic layer (the contact one) was carried out. The photoassisted I-V measurements and complex analysis based on Simmons and Schottky models allow one to extract the potential barriers and to observe the changes of charge transport in MIS-structures under illumination and after polyelectrolyte adsorption. The direct correlation between the thickness of the deposited polyelectrolyte layer and both equilibrium tunnel barrier and Schottky barrier height was observed for hybrid structures with polyethylenimine. The possibility of control over the I-V curves of hybrid structure and the height of the potential barriers (for different charge transports) by illumination was confirmed. Based on experimental data and complex analysis the band diagrams were plotted which illustrate the changes of potential barriers for MIS-structures due to the polyelectrolyte adsorption and under the illumination.

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.

Defect detection and classification of machined surfaces under multiple illuminant directions

Science.gov (United States)

Liao, Yi; Weng, Xin; Swonger, C. W.; Ni, Jun

2010-08-01

Continuous improvement of product quality is crucial to the successful and competitive automotive manufacturing industry in the 21st century. The presence of surface porosity located on flat machined surfaces such as cylinder heads/blocks and transmission cases may allow leaks of coolant, oil, or combustion gas between critical mating surfaces, thus causing damage to the engine or transmission. Therefore 100% inline inspection plays an important role for improving product quality. Although the techniques of image processing and machine vision have been applied to machined surface inspection and well improved in the past 20 years, in today's automotive industry, surface porosity inspection is still done by skilled humans, which is costly, tedious, time consuming and not capable of reliably detecting small defects. In our study, an automated defect detection and classification system for flat machined surfaces has been designed and constructed. In this paper, the importance of the illuminant direction in a machine vision system was first emphasized and then the surface defect inspection system under multiple directional illuminations was designed and constructed. After that, image processing algorithms were developed to realize 5 types of 2D or 3D surface defects (pore, 2D blemish, residue dirt, scratch, and gouge) detection and classification. The steps of image processing include: (1) image acquisition and contrast enhancement (2) defect segmentation and feature extraction (3) defect classification. An artificial machined surface and an actual automotive part: cylinder head surface were tested and, as a result, microscopic surface defects can be accurately detected and assigned to a surface defect class. The cycle time of this system can be sufficiently fast that implementation of 100% inline inspection is feasible. The field of view of this system is 150mm×225mm and the surfaces larger than the field of view can be stitched together in software.

A modified surface-resistance approach for representing bare-soil evaporation: wind tunnel experiments under various atmospheric conditions

International Nuclear Information System (INIS)

Yamanaka, T.; Takeda, A.; Sugita, F.

1997-01-01

A physically based (i.e., nonempirical) representation of surface-moisture availability is proposed, and its applicability is investigated. This method is based on the surface-resistance approaches, and it uses the depth of evaporating surface rather than the water content of the surface soil as the determining factor of surface-moisture availability. A simple energy-balance model including this representation is developed and tested against wind tunnel experiments under various atmospheric conditions. This model can estimate not only the latent heat flux but also the depth of the evaporating surface simultaneously by solving the inverse problem of energy balance at both the soil surface and the evaporating surface. It was found that the depth of the evaporating surface and the latent heat flux estimated by the model agreed well with those observed. The agreements were commonly found out under different atmospheric conditions. The only limitation of this representation is that it is not valid under conditions of drastic change in the radiation input, owing to the influence of transient phase transition of water in the dry surface layer. The main advantage of the approach proposed is that it can determine the surface moisture availability on the basis of the basic properties of soils instead of empirical fitting, although further investigations on its practical use are needed

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.

TiO2 Films Modified with Au Nanoclusters as Self-Cleaning Surfaces under Visible Light

Directory of Open Access Journals (Sweden)

Ting-Wei Liao

2018-01-01

Full Text Available In this study, we applied cluster beam deposition (CBD as a new approach for fabricating efficient plasmon-based photocatalytic materials. Au nanoclusters (AuNCs produced in the gas phase were deposited on TiO2 P25-coated silicon wafers with coverage ranging from 2 to 8 atomic monolayer (ML equivalents. Scanning Electron Microscopy (SEM images of the AuNCs modified TiO2 P25 films show that the surface is uniformly covered by the AuNCs that remain isolated at low coverage (2 ML, 4 ML and aggregate at higher coverage (8 ML. A clear relationship between AuNCs coverage and photocatalytic activity towards stearic acid photo-oxidation was measured, both under ultraviolet and green light illumination. TiO2 P25 covered with 4 ML AuNCs showed the best stearic acid photo-oxidation performance under green light illumination (Formal Quantum Efficiency 1.6 × 10−6 over a period of 93 h. These results demonstrate the large potential of gas-phase AuNCs beam deposition technology for the fabrication of visible light active plasmonic photocatalysts.

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

Exchangeable cations-mediated photodegradation of polycyclic aromatic hydrocarbons (PAHs) on smectite surface under visible light.

Science.gov (United States)

Jia, Hanzhong; Li, Li; Chen, Hongxia; Zhao, Yue; Li, Xiyou; Wang, Chuanyi

2015-04-28

Clay minerals saturated with different exchangeable cations are expected to play various roles in photodegradation of polycyclic aromatic hydrocarbons (PAHs) via direct and/or indirect pathways on clay surfaces. In the present study, anthracene and phenanthrene were selected as molecule probes to investigate the roles of exchangeable cations on their photodegradation under visible light irradiation. For five types of cation-modified smectite clays, the photodegradation rate of anthracene and phenanthrene follows the order: Fe(3+)>Al(3+)>Cu(2+)>Ca(2+)>K(+)>Na(+), which is consistent with the binding energy of cation-π interactions between PAHs and exchangeable cations. The result suggests that PAHs photolysis rate depends on cation-π interactions on clay surfaces. Meanwhile, the deposition of anthracene at the Na(+)-smectite and K(+)-smectite surface favors solar light absorption, resulting in enhanced direct photodecomposition of PAHs. On the other hand, smectite clays saturated with Fe(3+), Al(3+), and Cu(2+) are highly photoreactive and can act as potential catalysts giving rise to oxidative radicals such as O2(-) , which initiate the transformation of PAHs. The present work provides valuable insights into understanding the transformation and fate of PAHs in the natural soil environment and sheds light on the development of technologies for contaminated land remediation. Copyright © 2015 Elsevier B.V. All rights reserved.

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)

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

Regularities in development of surface cracks in low-alloy steel under asymmetric cyclic bending

International Nuclear Information System (INIS)

Letunov, V.I.; Shul'ginov, B.S.; Plundrova, I.; Vajnshtok, V.A.; Kramarenko, I.V.

1985-01-01

Semielliptical cracks in low-alloy 09g2 and 12gn2mfayu steels are studied for regularities of their growth. It is shown that the growth rate of the semielliptical crack at the preset ΔK and R values is higher in the maximally depressed point of the front than in the point on the surface on the specimen under cyclic bending. A decrease of the 1/C parameter with growth of the semielliptical crack is experimentally established being attributed to the increase in difference of ΔK both in maximally depressed point of the crack front (phi=0) and in the point on the specimen surface (phi= π/2). Experiments have proved the correctness of the previously established formulas of stress-intensity factor calculation for semielliptical surface cracks under bending

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.

Engineering Topological Surface State of Cr-doped Bi2Se3 under external electric field

Science.gov (United States)

Zhang, Jian-Min; Lian, Ruqian; Yang, Yanmin; Xu, Guigui; Zhong, Kehua; Huang, Zhigao

2017-03-01

External electric field control of topological surface states (SSs) is significant for the next generation of condensed matter research and topological quantum devices. Here, we present a first-principles study of the SSs in the magnetic topological insulator (MTI) Cr-doped Bi2Se3 under external electric field. The charge transfer, electric potential, band structure and magnetism of the pure and Cr doped Bi2Se3 film have been investigated. It is found that the competition between charge transfer and spin-orbit coupling (SOC) will lead to an electrically tunable band gap in Bi2Se3 film under external electric field. As Cr atom doped, the charge transfer of Bi2Se3 film under external electric field obviously decreases. Remarkably, the band gap of Cr doped Bi2Se3 film can be greatly engineered by the external electric field due to its special band structure. Furthermore, magnetic coupling of Cr-doped Bi2Se3 could be even mediated via the control of electric field. It is demonstrated that external electric field plays an important role on the electronic and magnetic properties of Cr-doped Bi2Se3 film. Our results may promote the development of electronic and spintronic applications of magnetic topological insulator.

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.

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)

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....

Heterogeneous free-surface profile of B4C polycrystal under shock compression

International Nuclear Information System (INIS)

Mashimo, T.; Uchino, M.

1997-01-01

Observations of the free-surface behavior under shock compression by the gapped-flat mirror method were performed on B 4 C and Si 3 N 4 ceramics to study their shock-yielding properties. Jagged profiles of the moving free-surface in the plastic region, with a special scale of about one mm and a maximum local displacement of a few 10s of μm, were observed for B 4 C polycrystals. Similar profiles for Si 3 N 4 polycrystals were smooth. Such profiles for B 4 C polycrystals were also observed in the elastic region. It is suggested that these observations reflect the heterogeneous nature of shock compression in solids, and further indicate that a macroscopic slip system plays an important role in the elastoplastic transition of B 4 C material under shock compression and decompression. copyright 1997 American Institute of Physics

Initial adhesion of Listeria monocytogenes to solid surfaces under liquid flow

DEFF Research Database (Denmark)

Szlavik, Julie; Soares Paiva, Dionísio; Mørk, Nils

2012-01-01

.001) was observed but not of interactions between surface-shear stress. No correlation between surface hydrophobicity and IAR was observed. Addition of 5% NaCl during propagation resulted in a decrease in IAR whilst propagation in low nutrient media caused an increase indicating a general change in surface......Some strains of the food borne pathogen Listeria monocytogenes persist in food processing environments. The exact reason behind this phenomenon is not known, but strain differences in the ability to adhere to solid surfaces could offer an explanation. In the present work, initial adhesion of nine...... strains of L. monocytogenes was investigated under liquid flow at two levels of shear stress on six different surfaces using a flow chamber set-up with microscopy measurements. The surfaces tested were glass and PVC, and glass coated with beef extract, casein, and homogenised and unhomogenised milk...

Assessing potential peptide targeting ligands by quantification of cellular adhesion of model nanoparticles under flow conditions.

Science.gov (United States)

Broda, Ellen; Mickler, Frauke Martina; Lächelt, Ulrich; Morys, Stephan; Wagner, Ernst; Bräuchle, Christoph

2015-09-10

Sophisticated drug delivery systems are coated with targeting ligands to improve the specific adhesion to surface receptors on diseased cells. In our study, we developed a method with which we assessed the potential of peptide ligands to specifically bind to receptor overexpressing target cells. Therefore, a microfluidic setup was used where the cellular adhesion of nanoparticles with ligand and of control nanoparticles was observed in parallel under the same experimental conditions. The effect of the ligand on cellular binding was quantified by counting the number of adhered nanoparticles with ligand and differently labeled control nanoparticles on single cells after incubation under flow conditions. To provide easy-to-synthesize, stable and reproducible nanoparticles which mimic the surface characteristics of drug delivery systems and meet the requirements for quantitative analysis, latex beads based on amine-modified polystyrene were used as model nanoparticles. Two short peptides were tested to serve as targeting ligand on the beads by increasing the specific binding to HuH7 cells. The c-Met binding peptide cMBP2 was used for hepatocyte growth factor receptor (c-Met) targeting and the peptide B6 for transferrin receptor (TfR) targeting. The impact of the targeting peptide on binding was investigated by comparing the beads with ligand to different internal control beads: 1) without ligand and tailored surface charge (electrostatic control) and 2) with scrambled peptide and similar surface charge, but a different amino acid sequence (specificity control). Our results demonstrate that the method is very useful to select suitable targeting ligands for specific nanoparticle binding to receptor overexpressing tumor cells. We show that the cMBP2 ligand specifically enhances nanoparticle adhesion to target cells, whereas the B6 peptide mediates binding to tumor cells mainly by nonspecific interactions. All together, we suggest that cMBP2 is a suitable choice for

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.

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 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.

Production of molecules on a surface under plasma exposure: example of NO on pyrex

International Nuclear Information System (INIS)

Marinov, D; Guaitella, O; Rousseau, A; Ionikh, Y

2010-01-01

We propose a new experimental approach to the study of surface-catalysed nitric oxide production under plasma exposure. Stable nitrogen species are grafted to the surface of a pyrex discharge tube during N 2 plasma pretreatment. These species are trapped by surface active sites and on being exposed to O 2 plasma, they initiate the production of NO molecules, which are detected using tunable diode laser absorption spectroscopy. Supposing that nitrogen species are adsorbed N atoms, we estimate the initial surface coverage as [N ads ] = 3 x 10 13 cm -2 . This gives an assessment of the lower boundary of the density of surface active sites.

Effect of Leaf Water Potential on Internal Humidity and CO2 Dissolution: Reverse Transpiration and Improved Water Use Efficiency under Negative Pressure.

Science.gov (United States)

Vesala, Timo; Sevanto, Sanna; Grönholm, Tiia; Salmon, Yann; Nikinmaa, Eero; Hari, Pertti; Hölttä, Teemu

2017-01-01

The pull of water from the soil to the leaves causes water in the transpiration stream to be under negative pressure decreasing the water potential below zero. The osmotic concentration also contributes to the decrease in leaf water potential but with much lesser extent. Thus, the surface tension force is approximately balanced by a force induced by negative water potential resulting in concavely curved water-air interfaces in leaves. The lowered water potential causes a reduction in the equilibrium water vapor pressure in internal (sub-stomatal/intercellular) cavities in relation to that over water with the potential of zero, i.e., over the flat surface. The curved surface causes a reduction also in the equilibrium vapor pressure of dissolved CO 2 , thus enhancing its physical solubility to water. Although the water vapor reduction is acknowledged by plant physiologists its consequences for water vapor exchange at low water potential values have received very little attention. Consequences of the enhanced CO 2 solubility to a leaf water-carbon budget have not been considered at all before this study. We use theoretical calculations and modeling to show how the reduction in the vapor pressures affects transpiration and carbon assimilation rates. Our results indicate that the reduction in vapor pressures of water and CO 2 could enhance plant water use efficiency up to about 10% at a leaf water potential of -2 MPa, and much more when water potential decreases further. The low water potential allows for a direct stomatal water vapor uptake from the ambient air even at sub-100% relative humidity values. This alone could explain the observed rates of foliar water uptake by e.g., the coastal redwood in the fog belt region of coastal California provided the stomata are sufficiently open. The omission of the reduction in the water vapor pressure causes a bias in the estimates of the stomatal conductance and leaf internal CO 2 concentration based on leaf gas exchange

Evaporation and condensation at a liquid methanol surface

Science.gov (United States)

Matsumoto, Mitsuhiro; Yasuoka, Kenji; Kataoka, Yosuke

1994-07-01

The dynamics of evaporation and condensation at a flat liquid surface of methanol were studied under the liquidvapor equilibrium condition at room temperature with molecular dynamics computer simulation techniques. Analysis of molecular trajectories shows that the condensation coefficient is 89%. It suggests that only a tenth of incident vapor molecules are reflected at the liquid surface, contrary to a prediction of a classical transition state theory. To investigate the potential barrier of the evaporation-condensation process, a particle insertion method was applied and the local chemical potential near the surface was evaluated. The calculated chemical potential is constant in the whole region including the surface layer and no potential barrier is observed in the vincinity of the surface, which casts strong doubt on the explanation of a transition state theory.

Determination of low levels of cadmium ions by the under potential deposition on a self-assembled monolayer on gold electrode

Energy Technology Data Exchange (ETDEWEB)

Noyhouzer, Tomer [Institute of Chemistry, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Mandler, Daniel, E-mail: mandler@vms.huji.ac.il [Institute of Chemistry, Hebrew University of Jerusalem, Jerusalem 91904 (Israel)

2011-01-17

The electrochemical determination of low levels of Cd using a self-assembled monolayer (SAM) modified Au electrode is reported. Determination was based on the stripping of Cd, which was deposited by under potential deposition (UPD). A series of short alkanethiol SAMs bearing different end groups, i.e., sulfonate, carboxylate and ammonium, were examined. Lowest level of detection (ca. 50 ng L{sup -1}) was achieved with a 3-mercaptopropionic acid (MPA) monolayer using subtractive anodic square wave voltammetry (SASV). Additional surface methods, namely, reductive desorption and X-ray photoelectron spectroscopy, were applied to determine the interfacial structure of the electrodeposited Cd on the modified electrodes. We conclude that the deposited Cd forms a monoatomic layer, which bridges between the gold surface and the alkanethiol monolayer associating with both the gold and the sulfur atoms.

Generation of synthetic surface electromyography signals under fatigue conditions for varying force inputs using feedback control algorithm.

Science.gov (United States)

Venugopal, G; Deepak, P; Ghosh, Diptasree M; Ramakrishnan, S

2017-11-01

Surface electromyography is a non-invasive technique used for recording the electrical activity of neuromuscular systems. These signals are random, complex and multi-component. There are several techniques to extract information about the force exerted by muscles during any activity. This work attempts to generate surface electromyography signals for various magnitudes of force under isometric non-fatigue and fatigue conditions using a feedback model. The model is based on existing current distribution, volume conductor relations, the feedback control algorithm for rate coding and generation of firing pattern. The result shows that synthetic surface electromyography signals are highly complex in both non-fatigue and fatigue conditions. Furthermore, surface electromyography signals have higher amplitude and lower frequency under fatigue condition. This model can be used to study the influence of various signal parameters under fatigue and non-fatigue conditions.

Future changes in global warming potentials under representative concentration pathways

Energy Technology Data Exchange (ETDEWEB)

Reisinger, Andy [New Zealand Agricultural Greenhouse Gas Research Centre, PO Box 10002, Wellington 6143 (New Zealand); Meinshausen, Malte [Earth System Analysis, Potsdam Institute for Climate Impact Research (Germany); Manning, Martin, E-mail: andy.reisinger@nzagrc.org.nz [Climate Change Research Institute, Victoria University of Wellington (New Zealand)

2011-04-15

Global warming potentials (GWPs) are the metrics currently used to compare emissions of different greenhouse gases under the United Nations Framework Convention on Climate Change. Future changes in greenhouse gas concentrations will alter GWPs because the radiative efficiencies of marginal changes in CO{sub 2}, CH{sub 4} and N{sub 2}O depend on their background concentrations, the removal of CO{sub 2} is influenced by climate-carbon cycle feedbacks, and atmospheric residence times of CH{sub 4} and N{sub 2}O also depend on ambient temperature and other environmental changes. We calculated the currently foreseeable future changes in the absolute GWP of CO{sub 2}, which acts as the denominator for the calculation of all GWPs, and specifically the GWPs of CH{sub 4} and N{sub 2}O, along four representative concentration pathways (RCPs) up to the year 2100. We find that the absolute GWP of CO{sub 2} decreases under all RCPs, although for longer time horizons this decrease is smaller than for short time horizons due to increased climate-carbon cycle feedbacks. The 100-year GWP of CH{sub 4} would increase up to 20% under the lowest RCP by 2100 but would decrease by up to 10% by mid-century under the highest RCP. The 100-year GWP of N{sub 2}O would increase by more than 30% by 2100 under the highest RCP but would vary by less than 10% under other scenarios. These changes are not negligible but are mostly smaller than the changes that would result from choosing a different time horizon for GWPs, or from choosing altogether different metrics for comparing greenhouse gas emissions, such as global temperature change potentials.

Risk analysis of breakwater caisson under wave attack using load surface approximation

Science.gov (United States)

Kim, Dong Hyawn

2014-12-01

A new load surface based approach to the reliability analysis of caisson-type breakwater is proposed. Uncertainties of the horizontal and vertical wave loads acting on breakwater are considered by using the so-called load surfaces, which can be estimated as functions of wave height, water level, and so on. Then, the first-order reliability method (FORM) can be applied to determine the probability of failure under the wave action. In this way, the reliability analysis of breakwaters with uncertainties both in wave height and in water level is possible. Moreover, the uncertainty in wave breaking can be taken into account by considering a random variable for wave height ratio which relates the significant wave height to the maximum wave height. The proposed approach is applied numerically to the reliability analysis of caisson breakwater under wave attack that may undergo partial or full wave breaking.

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.

X-ray fractography of fatigue fracture surface under mode I and mode III loading

International Nuclear Information System (INIS)

Akiniwa, Yoshiaki; Tanaka, Keisuke; Tsumura, Tsuyoshi

2001-01-01

The propagation behavior of a circumferential fatigue crack in cylindrical bars of a carbon steel (JIS SGV410) and a stainless steel (JIS SUS316NG) was investigated under cyclic axial and torsional loadings. The J-integral range was used as a fracture mechanics parameter. When compared at the same J-integral range, the crack propagation rate under mode III was smaller than that under mode I. Parallel markings perpendicular to the crack propagation direction were observed on the fatigue fracture surface obtained under mode III loading. The residual stresses in the radial direction, σ r , and in the tangential direction, σ θ , were measured for both mode I and mode III fatigue fracture surfaces. For mode I fracture surface, σ r was tension, and was almost constant irrespective of the applied J-integral range. σ θ was close to zero for both materials. On the other hand, for mode III, σ r and σ θ were compression. For SUS316NG steel, the compressive stress of σ θ increased with the J-integral range. For SGV410 steel, the change of σ θ with the J-integral range was small. The breadth of diffraction profiles increased with J-integral range for both mode I and III. The breadth was found to be a good parameter to evaluate the applied J-integral range. (author)

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

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

Science.gov (United States)

Kamath, Aditya; Vargas-Hernández, Rodrigo A.; Krems, Roman V.; Carrington, Tucker; Manzhos, Sergei

2018-06-01

For molecules with more than three atoms, it is difficult to fit or interpolate a potential energy surface (PES) from a small number of (usually ab initio) energies at points. Many methods have been proposed in recent decades, each claiming a set of advantages. Unfortunately, there are few comparative studies. In this paper, we compare neural networks (NNs) with Gaussian process (GP) regression. We re-fit an accurate PES of formaldehyde and compare PES errors on the entire point set used to solve the vibrational Schrödinger equation, i.e., the only error that matters in quantum dynamics calculations. We also compare the vibrational spectra computed on the underlying reference PES and the NN and GP potential surfaces. The NN and GP surfaces are constructed with exactly the same points, and the corresponding spectra are computed with the same points and the same basis. The GP fitting error is lower, and the GP spectrum is more accurate. The best NN fits to 625/1250/2500 symmetry unique potential energy points have global PES root mean square errors (RMSEs) of 6.53/2.54/0.86 cm-1, whereas the best GP surfaces have RMSE values of 3.87/1.13/0.62 cm-1, respectively. When fitting 625 symmetry unique points, the error in the first 100 vibrational levels is only 0.06 cm-1 with the best GP fit, whereas the spectrum on the best NN PES has an error of 0.22 cm-1, with respect to the spectrum computed on the reference PES. This error is reduced to about 0.01 cm-1 when fitting 2500 points with either the NN or GP. We also find that the GP surface produces a relatively accurate spectrum when obtained based on as few as 313 points.

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.

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.

In-situ imaging of tungsten surface modification under ITER-like transient heat loads

Directory of Open Access Journals (Sweden)

A.A. Vasilyev

2017-08-01

Full Text Available Experimental research on behavior of rolled tungsten plates under intense transient heat loads generated by a powerful (a total power of up to 7 MW long-pulse (0.1–0.3ms electron beam with full irradiation area of 2 cm2 was carried out. Imaging of the sample by the fast CCD cameras in the NIR range and with illumination by the 532nm continuous-wave laser was applied for in-situ surface diagnostics during exposure. In these experiments tungsten plates were exposed to heat loads 0.5–1MJ/m2 with a heat flux factor (Fhf close to and above the melting threshold of tungsten at initial room temperature. Crack formation and crack propagation under the surface layer were observed during multiple exposures. Overheated areas with excessive temperature over surrounding surface of about 500K were found on severely damaged samples more than 5ms after beam ending. The application of laser illumination enables to detect areas of intense tungsten melting near crack edges and crack intersections.

Stabilization of solitons under competing nonlinearities by external potentials

Energy Technology Data Exchange (ETDEWEB)

Zegadlo, Krzysztof B., E-mail: zegadlo@if.pw.edu.pl; Karpierz, Miroslaw A. [Faculty of Physics, Warsaw University of Technology, Warsaw, ul. Koszykowa 75, PL-00-662 Warszawa (Poland); Wasak, Tomasz; Trippenbach, Marek [Faculty of Physics, University of Warsaw, ul. Hoza 69, PL-00-681 Warszawa (Poland); Malomed, Boris A. [Department of Physical Electronics, School of Electrical Engineering, Faculty of Engineering, Tel Aviv University, Tel Aviv 69978 (Israel)

2014-12-15

We report results of the analysis for families of one-dimensional (1D) trapped solitons, created by competing self-focusing (SF) quintic and self-defocusing (SDF) cubic nonlinear terms. Two trapping potentials are considered, the harmonic-oscillator (HO) and delta-functional ones. The models apply to optical solitons in colloidal waveguides and other photonic media, and to matter-wave solitons in Bose-Einstein condensates loaded into a quasi-1D trap. For the HO potential, the results are obtained in an approximate form, using the variational and Thomas-Fermi approximations, and in a full numerical form, including the ground state and the first antisymmetric excited one. For the delta-functional attractive potential, the results are produced in a fully analytical form, and verified by means of numerical methods. Both exponentially localized solitons and weakly localized trapped modes are found for the delta-functional potential. The most essential conclusions concern the applicability of competing Vakhitov-Kolokolov (VK) and anti-VK criteria to the identification of the stability of solitons created under the action of the competing SF and SDF terms.

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...

Investigation of surface potentials in reduced graphene oxide flake by Kelvin probe force microscopy

Science.gov (United States)

Negishi, Ryota; Takashima, Kai; Kobayashi, Yoshihiro

2018-06-01

The surface potential (SP) of reduced graphene oxide (rGO) flakes prepared by thermal treatments of GO under several conditions was analyzed by Kelvin probe force microscopy. The low-crystalline rGO flakes in which a significant amount of oxygen functional groups and structural defects remain have a much lower SP than mechanically exfoliated graphene free from oxygen and defects. On the other hand, the highly crystalline rGO flake after a thermal treatment for the efficient removal of oxygen functional groups and healing of structural defects except for domain boundary shows SP equivalent to that of the mechanically exfoliated graphene. These results indicate that the work function of rGO is sensitively modulated by oxygen functional groups and structural defects remaining after the thermal reduction process, but is not affected significantly by the domain boundary remaining after the healing of structural defects through the thermal treatment at high temperature.

Surface functionalization of SPR chip for specific molecular interaction analysis under flow condition

Directory of Open Access Journals (Sweden)

Tao Ma

2017-03-01

Full Text Available Surface functionalization of sensor chip for probe immobilization is crucial for the biosensing applications of surface plasmon resonance (SPR sensors. In this paper, we report a method circulating the dopamine aqueous solution to coat polydopamine film on sensing surface for surface functionalization of SPR chip. The polydopamine film with available thickness can be easily prepared by controlling the circulation time and the biorecognition elements can be immobilized on the polydopamine film for specific molecular interaction analysis. These operations are all performed under flow condition in the fluidic system, and have the advantages of easy implementation, less time consuming, and low cost, because the reagents and devices used in the operations are routinely applied in most laboratories. In this study, the specific absorption between the protein A probe immobilized on the sensing surface and human immunoglobulin G in the buffer is monitored based on this surface functionalization strategy to demonstrated its feasibility for SPR biosensing applications.

Scalar Aharonov–Bohm Phase in Ramsey Atom Interferometry under Time-Varying Potential

Directory of Open Access Journals (Sweden)

Atsuo Morinaga

2016-08-01

Full Text Available In a Ramsey atom interferometer excited by two electromagnetic fields, if atoms are under a time-varying scalar potential during the interrogation time, the phase of the Ramsey fringes shifts owing to the scalar Aharonov–Bohm effect. The phase shift was precisely examined using a Ramsey atom interferometer with a two-photon Raman transition under the second-order Zeeman potential, and a formula for the phase shift was derived. Using the derived formula, the frequency shift due to the scalar Aharonov–Bohm effect in the frequency standards utilizing the Ramsey atom interferometer was discussed.

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.

Mass transfer of a neutral solute in porous microchannel under streaming potential.

Science.gov (United States)

Mondal, Sourav; De, Sirshendu

2014-03-01

The mass transport of a neutral solute in a porous wall, under the influence of streaming field, has been analyzed in this study. The effect of the induced streaming field on the electroviscous effect of the fluid for different flow geometries has been suitably quantified. The overall electroosmotic velocity profile and expression for streaming field have been obtained analytically using the Debye-Huckel approximation, and subsequently used in the analysis for the mass transport. The analysis shows that as the solution Debye length increases, the strength of the streaming field and, consequently, the electroviscous effect diminishes. The species transport equation has been coupled with Darcy's law for quantification of the permeation rate across the porous wall. The concentration profile inside the mass transfer boundary layer has been solved using the similarity transformation, and the Sherwood number has been calculated from the definition. In this study, the variation of the permeation rate and solute permeate concentration has been with the surface potential, wall retention factor and osmotic pressure coefficient has been demonstrated for both the circular as well as rectangular channel cross-section. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Tribological approach to study polishing of road surface under traffic

OpenAIRE

KANE, Malal; DO, Minh Tan

2007-01-01

The polishing phenomenon of road pavements under the vehicle traffic constitutes the main mechanism inherent to the loss of skid resistance over time. A better understanding of this phenomenon would allow an improvement of road safety. This study comprises a review of laboratory test and a model simulating the polishing of road surfaces. The laboratory test uses a polishing machine so called 'Wehner-Schulze' which can reproduce the evolution of the road texture from specimens taken directly f...

Localized Acoustic Surface Modes

KAUST Repository

Farhat, Mohamed

2015-08-04

We introduce the concept of localized acoustic surface modes (ASMs). We demonstrate that they are induced on a two-dimensional cylindrical rigid surface with subwavelength corrugations under excitation by an incident acoustic plane wave. Our results show that the corrugated rigid surface is acoustically equivalent to a cylindrical scatterer with uniform mass density that can be represented using a Drude-like model. This, indeed, suggests that plasmonic-like acoustic materials can be engineered with potential applications in various areas including sensing, imaging, and cloaking.

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...

Fermi surfaces in Kondo insulators

Science.gov (United States)

Liu, Hsu; Hartstein, Máté; Wallace, Gregory J.; Davies, Alexander J.; Ciomaga Hatnean, Monica; Johannes, Michelle D.; Shitsevalova, Natalya; Balakrishnan, Geetha; Sebastian, Suchitra E.

2018-04-01

We report magnetic quantum oscillations measured using torque magnetisation in the Kondo insulator YbB12 and discuss the potential origin of the underlying Fermi surface. Observed quantum oscillations as well as complementary quantities such as a finite linear specific heat capacity in YbB12 exhibit similarities with the Kondo insulator SmB6, yet also crucial differences. Small heavy Fermi sections are observed in YbB12 with similarities to the neighbouring heavy fermion semimetallic Fermi surface, in contrast to large light Fermi surface sections in SmB6 which are more similar to the conduction electron Fermi surface. A rich spectrum of theoretical models is suggested to explain the origin across different Kondo insulating families of a bulk Fermi surface potentially from novel itinerant quasiparticles that couple to magnetic fields, yet do not couple to weak DC electric fields.

Potential bags

International Nuclear Information System (INIS)

Ferreira, P.L.; Tomio, L.

1992-01-01

In this paper, relativistic confining potential models, endowed with bag constants associated to volume energy terms, are investigated. In contrast to the usual bag model, these potential bags are distinguished by having smeared bag surfaces. Based on the dynamical assumptions underlying the fuzzy bag model, these bag constants are derived from the corresponding energy-momentum tensor. Explicit expressions for the single-quark energies and for the nucleon bag constant are obtained by means of an improved analytical version of the saddle-point variational method for the Dirac equation with confining power-law potentials of the scalar plus vector (S + V) or pure scalar (S) type

Effect of viscosity and surface tension on the growth of Rayleigh-Taylor instability and Richtmyer-Meshkov instability under nonlinear domain

International Nuclear Information System (INIS)

Rahul Banerjee; Khan, M.; Mandal, L.K.; Roy, S.; Gupta, M.R.

2010-01-01

Complete text of publication follows. The Rayleigh-Taylor (R-T) instability and Richtmyer-Meshkov (R-M) instability are well known problems in the formation of some astrophysical structures such as the supernova remnants in the Eagle and Crab nebula. A core collapse supernova is driven by an externally powerful shock, and strong shocks are the breeding ground of hydrodynamic instability such as Rayleigh-Taylor instability or Richtmyer-Meshkov instability. These instabilities are also important issues in the design of targets for inertial confinement fusion (ICF). In an ICF target, a high density fluid is frequently accelerated by the pressure of a low density fluid and after ablation the density quickly decays. So, small ripples at such an interface will grow. Under potential flow model, the perturbed interface between heavier fluid and lighter fluid form bubble and spike like structures. The bubbles are in the form of columns of lighter fluid interleaved by falling spike of heavy fluid. In this paper, we like to presented the effect of viscosity and surface tension on Rayleigh-Taylor instability and Richtmyer-Meshkov instability under the non-linear Layzer's approach and described the displacement curvature, growth and velocity of the tip of the bubble as well as spike. It is seen that, in absence of surface tension the lowering of the asymptotic velocity of the tip of the bubble which is formed when the lighter fluid penetrates into the denser fluid and thus encounters the viscous drag due to the denser fluid, which depends only on the denser fluid's viscosity coefficient. On the other hand the asymptotic velocity of the tip of the spike formed as the denser fluid penetrates into the lighter fluid is reduced by an amount which depends only on the viscosity coefficient of the lighter fluid and the spike is resisted by the viscous drag due to the lighter fluid. However, in presence of surface tension the asymptotic velocity of the tip of the bubble (spike) and

Water Contact Angle Dependence with Hydroxyl Functional Groups on Silica Surfaces under CO2 Sequestration Conditions.

Science.gov (United States)

Chen, Cong; Zhang, Ning; Li, Weizhong; Song, Yongchen

2015-12-15

Functional groups on silica surfaces under CO2 sequestration conditions are complex due to reactions among supercritical CO2, brine and silica. Molecular dynamics simulations have been performed to investigate the effects of hydroxyl functional groups on wettability. It has been found that wettability shows a strong dependence on functional groups on silica surfaces: silanol number density, space distribution, and deprotonation/protonation degree. For neutral silica surfaces with crystalline structure (Q(3), Q(3)/Q(4), Q(4)), as silanol number density decreases, contact angle increases from 33.5° to 146.7° at 10.5 MPa and 318 K. When Q(3) surface changes to an amorphous structure, water contact angle increases 20°. Water contact angle decreases about 12° when 9% of silanol groups on Q(3) surface are deprotonated. When the deprotonation degree increases to 50%, water contact angle decreases to 0. The dependence of wettability on silica surface functional groups was used to analyze contact angle measurement ambiguity in literature. The composition of silica surfaces is complicated under CO2 sequestration conditions, the results found in this study may help to better understand wettability of CO2/brine/silica system.

Effect of Groove Surface Texture on Tribological Characteristics and Energy Consumption under High Temperature Friction.

Science.gov (United States)

Wu, Wei; Chen, Guiming; Fan, Boxuan; Liu, Jianyou

2016-01-01

Energy consumption and tribological properties could be improved by proper design of surface texture in friction. However, some literature focused on investigating their performance under high temperature. In the study, different groove surface textures were fabricated on steels by a laser machine, and their tribological behaviors were experimentally studied with the employment of the friction and wear tester under distinct high temperature and other working conditions. The friction coefficient was recorded, and wear performance were characterized by double light interference microscope, scanning electron microscope (SEM) and x-ray energy dispersive spectrometry (EDS). Then, the performances of energy consumptions were carefully estimated. Results showed that friction coefficient, wear, and energy consumption could almost all be reduced by most textures under high temperature conditions, but to a different extent which depends on the experimental conditions and texture parameters. The main improvement mechanisms were analyzed, such as the hardness change, wear debris storage, thermal stress release and friction induced temperature reduction by the textures. Finally, a scattergram of the relatively reduced ratio of the energy consumption was drawn for different surface textures under four distinctive experimental conditions to illustrate the comprehensive energy consumption improving ability of textures, which was of benefit for the application of texture design.

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.

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.

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

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...

The control mechanism of surface traps on surface charge behavior in alumina-filled epoxy composites

International Nuclear Information System (INIS)

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

2016-01-01

To investigate the role surface traps play in the charge injection and transfer behavior of alumina-filled epoxy composites, surface traps with different trap levels are introduced by different surface modification methods which include dielectric barrier discharges plasma, direct fluorination, and Cr 2 O 3 coating. The resulting surface physicochemical characteristics of experimental samples were observed using atomic force microscopy, scanning electron microscopy and fourier transform infrared spectroscopy. The surface potential under dc voltage was detected and the trap level distribution was measured. The results suggest that the surface morphology of the experimental samples differs dramatically after treatment with different surface modification methods. Different surface trap distributions directly determine the charge injection and transfer property along the surface. Shallow traps with trap level of 1.03–1.11 eV and 1.06–1.13 eV introduced by plasma and fluorination modifications are conducive for charge transport along the insulating surface, and the surface potential can be modified, producing a smoother potential curve. The Cr 2 O 3 coating can introduce a large number of deep traps with energy levels ranging from 1.09 to 1.15 eV. These can prevent charge injection through the reversed electric field formed by intensive trapped charges in the Cr 2 O 3 coatings. (paper)

[Analysis of first flush effect of typical underlying surface runoff in Beijing urban city].

Science.gov (United States)

Ren, Yu-Fen; Wang, Xiao-Ke; Ouyang, Zhi-Yun; Hou, Pei-Qiang

2013-01-01

Rapid increase of the urban impervious underlying surfaces causes a great increase of urban runoff and the accumulation of pollutants on the roof and road surfaces brings many pollutants into the drainage system with the runoff, and it thus becomes a great threat to the urban water environment. To know the runoff pollution process and to build scientific basis for pollutant control, runoff processes from the roof and road surfaces were monitored and analyzed from 2004 to 2006, and the runoff EMC (Event Mean Concentration) was calculated. It was found that two types of runoff were seriously polluted by COD and TN. The COD and TN of roof runoff exceeded the fifth level of the surface water environmental quality standard (GB 3838-2002) by 3.64 and 4.80 times, respectively, and the COD and TN of road runoff exceeded by 3.73 and 1.07 times, respectively. M (V) curve was used to determine the relation between runoff volume and runoff pollution load. Various degrees of the first flush phenomenon were found for TSS, COD, TN and TP in roof runoff. But this phenomenon occurred only for TSS and TP of the road runoff, and on the whole it was not obvious. Properties of the underlying surfaces, rainfall intensity, and pollutant accumulation are all important factors affecting the roof and road runoff pollutant emission characteristics.

Growth of contact area between rough surfaces under normal stress

Science.gov (United States)

Stesky, R. M.; Hannan, S. S.

1987-05-01

The contact area between deforming rough surfaces in marble, alabaster, and quartz was measured from thin sections of surfaces bonded under load with low viscosity resin epoxy. The marble and alabaster samples had contact areas that increased with stress at an accelerating rate. This result suggests that the strength of the asperity contacts decreased progressively during the deformation, following some form of strain weakening relationship. This conclusion is supported by petrographic observation of the thin sections that indicate that much of the deformation was cataclastic, with minor twinning of calcite and kinking of gypsum. In the case of the quartz, the observed contact area was small and increased approximately linearly with normal stress. Only the irreversible cataclastic deformation was observed; however strain-induced birefringence and cracking of the epoxy, not observed with the other rocks, suggests that significant elastic deformation occurred, but recovered during unloading.

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 surface, dipole moment surface and the intensity calculations for the 10 μm, 5 μm and 3 μm bands of ozone

Science.gov (United States)

Polyansky, Oleg L.; Zobov, Nikolai F.; Mizus, Irina I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan

2018-05-01

Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 μm, 5 μm and 3 μm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ab initio dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cm-1 starting from an ab initio PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 μm band transitions, and the computation of the intensities of 10 μm and 5 μm bands within their experimental error. A decrease in intensities within the 3 μm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.

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

Music and Memory in Alzheimer's Disease and The Potential Underlying Mechanisms.

Science.gov (United States)

Peck, Katlyn J; Girard, Todd A; Russo, Frank A; Fiocco, Alexandra J

2016-01-01

With population aging and a projected exponential expansion of persons diagnosed with Alzheimer's disease (AD), the development of treatment and prevention programs has become a fervent area of research and discovery. A growing body of evidence suggests that music exposure can enhance memory and emotional function in persons with AD. However, there is a paucity of research that aims to identify specific underlying neural mechanisms associated with music's beneficial effects in this particular population. As such, this paper reviews existing anecdotal and empirical evidence related to the enhancing effects of music exposure on cognitive function and further provides a discussion on the potential underlying mechanisms that may explain music's beneficial effect. Specifically, this paper will outline the potential role of the dopaminergic system, the autonomic nervous system, and the default network in explaining how music may enhance memory function in persons with AD.

Energy Saving Potential of PCMs in Buildings under Future Climate Conditions

Directory of Open Access Journals (Sweden)

Abdo Abdullah Ahmed Gassar

2017-11-01

Full Text Available Energy consumption reduction under changing climate conditions is a major challenge in buildings design, where excessive energy consumption creates an economic and environmental burden. Improving thermal performance of the buildings through support applying phase change material (PCM is a promising strategy for reducing building energy consumption under future climate change. Therefore, this study aims to investigate the energy saving potentials in buildings under future climate conditions in the humid and snowy regions in the hot continental and humid subtropical climates of the east Asia (Seoul, Tokyo and Hong Kong when various PCMs with different phase change temperatures are applied to a lightweight building envelope. Methodology in this work is implemented in two phases: firstly, investigation of energy saving potentials in buildings through inclusion of three types of PCMs with different phase temperatures into the building envelop separately and use weather file in the present (2017; and, secondly, evaluation of the effect of future climate change on the performance of PCMs by analyzing energy saving potentials of PCMs with 2020, 2050 and 2080 weather data. The results show that the inclusion of PCM into the building envelope is a promising strategy to increase the energy performance in buildings during both heating and cooling seasons in Seoul, Tokyo and Hong Kong under future climate conditions. The energy savings achieved by using PCMs in those regions are electricity savings of 4.48–8.21%, 3.81–9.69%, and 1.94–5.15%, and gas savings of 1.65–16.59%, 7.60–61.76%, and 62.07–93.33% in Seoul, Tokyo and Hong Kong, respectively, for the years 2017, 2020, 2050 and 2080. In addition, BioPCM and RUBITHERMPCM are the most efficient for improving thermal performance and saving energy in buildings in the tested regions and years.

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.

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.

Surface physics : experimental

International Nuclear Information System (INIS)

Padalia, B.D.

1978-01-01

In this report, discussion is confined to some important ultra high vacuum surface techniques such as ultra-violet photoelectron spectroscopy (UPS), X-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES) and the low energy electron diffraction (LEED). An attempt is made to cover the basic principles and the experimental details of XPS and AES. Selected examples illustrating the potentialities of the above techniques to solve the important basic as well as applied problems relating to surfaces are presented. Salient features of the available commercial machines in which UPS, AES and LEED are combined to facilitate surface examination sequentially or simultaneously under identical experimental conditions are indicated. (auth.)

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.

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.

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.

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.

Tribological Properties of Surface-Textured and Plasma-Nitrided Pure Titanium Under Oil Lubrication Condition

Science.gov (United States)

Zhang, Baosen; Dong, Qiangsheng; Ba, Zhixin; Wang, Zhangzhong; Shi, Hancheng; Xue, Yanting

2018-01-01

Plasma nitriding was conducted as post-treatment for surface texture on pure titanium to obtain a continuous nitriding layer. Supersonic fine particles bombarding (SFPB) was carried out to prepare surface texture. The surface morphologies and chemical composition were analyzed using scanning electron microscope and energy disperse spectroscopy. The microstructures of modified layers were characterized by transmission electron microscope. The tribological properties of surface-textured and duplex-treated pure titanium under oil lubrication condition were systematically investigated in the ball-on-plate reciprocating mode. The effects of applied load and sliding velocity on the tribological behavior were analyzed. The results show that after duplex treatments, the grains size in modified layer becomes slightly larger, and hardness is obviously improved. Wear resistance of duplex-treated pure titanium is significantly improved referenced to untreated and surface-textured pure titanium, which is 3.22 times as much as untreated pure titanium and 2.15 times of that for surface-textured pure titanium, respectively.

Fracture mechanics assessment of surface and sub-surface cracks in the RPV under non-symmetric PTS loading

Energy Technology Data Exchange (ETDEWEB)

Keim, E; Shoepper, A; Fricke, S [Siemens AG Unternehmensbereich KWU, Erlangen (Germany)

1997-09-01

One of the most severe loading conditions of a reactor pressure vessel (rpv) under operation is the loss of coolant accident (LOCA) condition. Cold water is injected through nozzles in the downcomer of the rpv, while the internal pressure may remain at a high level. Complex thermal hydraulic situations occur and the fluid and downcomer temperatures as well as the fluid to wall heat transfer coefficient at the inner surface are highly non-linear. Due to this non-symmetric conditions, the problem is investigated by three-dimensional non-linear finite element analyses, which allow for an accurate assessment of the postulated flaws. Transient heat transfer analyses are carried out to analyze the effect of non-symmetrical cooling of the inner surface of the pressure vessel. In a following uncoupled stress analysis the thermal shock effects for different types of defects, surface flaws and sub-surface flaws are investigated for linear elastic and elastic-plastic material behaviour. The obtained fracture parameters are calculated along the crack fronts. By a fast fracture analysis the fracture parameters at different positions along the crack front are compared to the material resistance. Safety margins are pointed out in an assessment diagram of the fracture parameters and the fracture resistance versus the transient temperature at the crack tip position. (author). 4 refs, 10 figs.

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)

Structural changes of radial forging die surface during service under thermo-mechanical fatigue

International Nuclear Information System (INIS)

Nematzadeh, Fardin; Akbarpour, Mohammad Reza; Kokabi, Amir Hosein; Sadrnezhaad, Seyed Khatiboleslam

2009-01-01

Radial forging is one of the modern open die forging techniques and has a wide application in producing machine parts. During operation at high temperatures, severe temperature change associated with mechanical loads and the resultant wearing of the die surface lead to intense variation in strain on the die surface. Therefore, under this operating condition, thermo-mechanical fatigue (TMF) occurs on the surface of the radial forging die. TMF decreases the life of the die severely. In the present research, different layers were deposited on a 1.2714 steel die by SMAW and GTAW, with a weld wire of UDIMET 520. The microstructure of the radial forging die surface was investigated during welding and service using an optical microscope and scanning electron microscope. The results revealed that, after welding, the structure of the radial forging die surface includes the γ matrix with a homogeneous distribution of fine semi-spherical carbides. The weld structure consisted mostly of columnar dendrites with low grain boundaries. Also, microstructural investigation of the die surface during operation showed that the weld structure of the die surface has remained without any considerable change. Only dendrites were deformed and broken. Moreover, grain boundaries of the dendrites were revealed during service.

Surface and morphological features of laser-irradiated silicon under vacuum, nitrogen and ethanol

Energy Technology Data Exchange (ETDEWEB)

Hayat, Asma, E-mail: asmahayat@gcu.edu.pk; Bashir, Shazia; Akram, Mahreen; Mahmood, Khaliq; Iqbal, Muhammad Hassan

2015-12-01

Highlights: • Laser irradiation effects on Si surface have been explored. • An Excimer Laser was used as a source. • SEM analysis was performed to explore surface morphology. • Raman spectroscopy analysis was carried out to find crystallographical alterations. - Abstract: Laser-induced surface and structural modification of silicon (Si) has been investigated under three different environments of vacuum, nitrogen (100 Torr) and ethanol. The interaction of 1000 pulses of KrF (λ ≈ 248 nm, τ ≈ 18 ns, repetition rate ≈ 30 Hz) Excimer laser at two different fluences of 2.8 J/cm{sup 2} and 4 J/cm{sup 2} resulted in formation of various kinds of features such as laser induced periodic surface structures (LIPSS), spikes, columns, cones and cracks. Surface morphology has been observed by Scanning Electron Microscope (SEM). Whereas, structural modification of irradiated targets is explored by Raman spectroscopy. SEM analysis exhibits a non-uniform distribution of micro-scale pillars and spikes at the central ablated regime of silicon irradiated at low laser fluence of 2.8 J/cm{sup 2} under vacuum. Whereas cones, pits, cavities and ripples like features are seen at the boundaries. At higher fluence of 4 J/cm{sup 2}, laser induced periodic structures as well as micro-columns are observed. In the case of ablation in nitrogen environment, melting, splashing, self-organized granular structures and cracks along with redeposition are observed at lower fluence. Such types of small scaled structures in nitrogen are attributed to confinement and shielding effects of nitrogen plasma. Whereas, a crater with multiple ablative layers is formed in the case of ablation at higher fluence. Significantly different surface morphology of Si is observed in the case of ablation in ethanol. It reveals the formation of cavities along with small scale pores and less redeposition. These results reveal that the growth of surface and morphological features of irradiated Si are strongly

Surface and morphological features of laser-irradiated silicon under vacuum, nitrogen and ethanol

International Nuclear Information System (INIS)

Hayat, Asma; Bashir, Shazia; Akram, Mahreen; Mahmood, Khaliq; Iqbal, Muhammad Hassan

2015-01-01

Highlights: • Laser irradiation effects on Si surface have been explored. • An Excimer Laser was used as a source. • SEM analysis was performed to explore surface morphology. • Raman spectroscopy analysis was carried out to find crystallographical alterations. - Abstract: Laser-induced surface and structural modification of silicon (Si) has been investigated under three different environments of vacuum, nitrogen (100 Torr) and ethanol. The interaction of 1000 pulses of KrF (λ ≈ 248 nm, τ ≈ 18 ns, repetition rate ≈ 30 Hz) Excimer laser at two different fluences of 2.8 J/cm 2 and 4 J/cm 2 resulted in formation of various kinds of features such as laser induced periodic surface structures (LIPSS), spikes, columns, cones and cracks. Surface morphology has been observed by Scanning Electron Microscope (SEM). Whereas, structural modification of irradiated targets is explored by Raman spectroscopy. SEM analysis exhibits a non-uniform distribution of micro-scale pillars and spikes at the central ablated regime of silicon irradiated at low laser fluence of 2.8 J/cm 2 under vacuum. Whereas cones, pits, cavities and ripples like features are seen at the boundaries. At higher fluence of 4 J/cm 2 , laser induced periodic structures as well as micro-columns are observed. In the case of ablation in nitrogen environment, melting, splashing, self-organized granular structures and cracks along with redeposition are observed at lower fluence. Such types of small scaled structures in nitrogen are attributed to confinement and shielding effects of nitrogen plasma. Whereas, a crater with multiple ablative layers is formed in the case of ablation at higher fluence. Significantly different surface morphology of Si is observed in the case of ablation in ethanol. It reveals the formation of cavities along with small scale pores and less redeposition. These results reveal that the growth of surface and morphological features of irradiated Si are strongly dependent upon the

Luminescence evolution from alumina ceramic surface before flashover under direct and alternating current voltage in vacuum

Energy Technology Data Exchange (ETDEWEB)

Su, Guo-Qiang; Wang, Yi-Bo; Song, Bai-Peng; Mu, Hai-Bao, E-mail: haibaomu@xjtu.edu.cn, E-mail: gjzhang@xjtu.edu.cn; Zhang, Guan-Jun, E-mail: haibaomu@xjtu.edu.cn, E-mail: gjzhang@xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi’an Jiaotong University, Xi’an, Shaanxi 710049 (China); Li, Feng; Wang, Meng [Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, Sichuan 621900 (China)

2016-06-15

The luminescence evolution phenomena from alumina ceramic surface in vacuum under high voltage of direct and alternating current are reported, with the voltage covering a large range from far below to close to the flashover voltage. Its time resolved and spatial distributed behaviors are examined by a photon counting system and an electron-multiplying charge-coupled device (EMCCD) together with a digital camera, respectively. The luminescence before flashover exhibits two stages as voltage increasing, i.e., under a relative low voltage (Stage A), the luminescence is ascribed to radiative recombination of hetero-charges injected into the sample surface layer by Schottky effect; under a higher voltage (Stage B), a stable secondary electron emission process, resulting from the Fowler-Nordheim emission at the cathode triple junction (CTJ), is responsible for the luminescence. Spectrum analysis implies that inner secondary electrons within the surface layer of alumina generated during the SSEE process also participate in the luminescence of Stage B. A comprehensive interpretation of the flashover process is formulated, which might promote a better understanding of flashover issue in vacuum.

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.

Kinetic Monte Carlo study on the evolution of silicon surface roughness under hydrogen thermal treatment

Energy Technology Data Exchange (ETDEWEB)

Wang, Gang; Wang, Yu; Wang, Junzhuan; Pan, Lijia; Yu, Linwei; Zheng, Youdou; Shi, Yi, E-mail: yshi@nju.edu.cn

2017-08-31

Highlights: • The KMC method is adopted to investigate the relationships between surface evolution and hydrogen thermal treatment conditions. • The reduction in surface roughness is divided into two stages at relatively low temperatures, both exhibiting exponential dependence on the time. • The optimized surface structure can be obtained by precisely adjusting thermal treatment temperatures and hydrogen pressures. - Abstract: The evolution of a two-dimensional silicon surface under hydrogen thermal treatment is studied by kinetic Monte Carlo simulations, focusing on the dependence of the migration behaviors of surface atoms on both the temperature and hydrogen pressure. We adopt different activation energies to analyze the influence of hydrogen pressure on the evolution of surface morphology at high temperatures. The reduction in surface roughness is divided into two stages, both exhibiting exponential dependence on the equilibrium time. Our results indicate that a high hydrogen pressure is conducive to obtaining optimized surfaces, as a strategy in the applications of three-dimensional devices.

Theoretical study on the interactions between chlordecone hydrate and acidic surface groups of activated carbon under basic pH conditions.

Science.gov (United States)

Melchor-Rodríguez, Kenia; Gamboa-Carballo, Juan José; Ferino-Pérez, Anthuan; Passé-Coutrin, Nady; Gaspard, Sarra; Jáuregui-Haza, Ulises Javier

2018-05-01

A theoretical study of the influence of acidic surface groups (SG) of activated carbon (AC) on chlordecone hydrate (CLDh) adsorption is presented, in order to help understanding the adsorption process under basic pH conditions. A seven rings aromatic system (coronene) with a functional group in the edge was used as a simplified model of AC to evaluate the influence of SG in the course of adsorption from aqueous solution at basic pH conditions. Two SG were modeled in their deprotonated form: carboxyl and hydroxyl (COO - and O - ), interacting with CLDh. In order to model the solvation process, all systems under study were calculated with up to three water molecules. Multiple Minima Hypersurface (MMH) methodology was employed to study the interactions of CLDh with SG on AC using PM7 semiempirical Hamiltonian, to explore the potential energy surfaces of the systems and evaluate their thermodynamic association energies. The re-optimization of representative structures obtained from MMH was done using M06-2X Density Functional Theory. The Quantum Theory of Atoms in Molecules (QTAIM) was used to characterize the interaction types. As result, the association of CLDh with acidic SG at basic pH conditions preferentially occurs between the two alcohol groups of CLDh with COO - and O - groups and by dispersive interactions of chlorine atoms of CLDh with the graphitic surface. On the other hand, the presence of covalent interactions between the negatively charged oxygen of SG and one hydrogen atom of CLDh alcohol groups (O - ⋯HO interactions) without water molecules, was confirmed by QTAIM study. It can be concluded that the interactions of CLDh with acidic SG of AC under basic pH conditions confirms the physical mechanisms of adsorption process. Copyright © 2018 Elsevier Inc. All rights reserved.

Ghrelin and food reward: the story of potential underlying substrates.

Science.gov (United States)

Skibicka, Karolina P; Dickson, Suzanne L

2011-11-01

The incidence of obesity is increasing at an alarming rate and this worldwide epidemic represents a significant decrease in life span and quality of life of a large part of the affected population. Therefore an understanding of mechanisms underlying food overconsumption and obesity development is urgent and essential to find potential treatments. Research investigating mechanisms underlying obesity and the control of food intake has recently experienced a major shift in focus, from the brain's hypothalamus to additional important neural circuits controlling emotion, cognition and motivated behavior. Among them, the mesolimbic system, and the changes in reward and motivated behavior for food, emerge as new promising treatment targets. Furthermore, there is also growing appreciation of the impact of peripheral hormones that signal nutrition status to the mesolimbic areas, and especially the only known circulating orexigenic hormone, ghrelin. This review article provides a synthesis of recent evidence concerning the impact of manipulation of ghrelin and its receptor on models of food reward/food motivation behavior and the mesolimbic circuitry. Particular attention is given to the potential neurocircuitry and neurotransmitter systems downstream of ghrelin's effects on food reward. Copyright © 2011. Published by Elsevier Inc.

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.

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.

Light emission from sputtered or backscattered atoms on tungsten surfaces under ion irradiation

International Nuclear Information System (INIS)

Sakai, Yasuhiro; Nogami, Keisuke; Kato, Daiji; Sakaue, Hiroyuki A.; Kenmotsu, Takahiko; Furuya, Kenji; Motohashi, Kenji

2013-01-01

We measured the intensity of light emission from sputtered atoms on tungsten surfaces under the irradiations of Kr"+ ion and Ar"+ ion, as a function of the perpendicular distance from the surface. Using the analysis of decay curve, we estimated the mean vertical velocity component in direction normal to the surface. We found that the estimated mean velocity had much differences according to the excited state. For example, although the estimated mean vertical velocity component normal to the surface from the 400.9 nm line((5d"5(6S)6p "7p_4→(5d"5(6S)6s "7S_3 transition) was 5.6±1.7 km/sec, that from the 386.8 nm line((5d"4(6S)6p "7D_4→(5d"5(6S)6s "7S_4 transition) was 2.8±1.0 km/sec. However, for different projectiles and energies, we found no remarkable changes in the velocity. (author)

Assessing surface water flood risk and management strategies under future climate change: Insights from an Agent-Based Model.

Science.gov (United States)

Jenkins, K; Surminski, S; Hall, J; Crick, F

2017-10-01

Climate change and increasing urbanization are projected to result in an increase in surface water flooding and consequential damages in the future. In this paper, we present insights from a novel Agent Based Model (ABM), applied to a London case study of surface water flood risk, designed to assess the interplay between different adaptation options; how risk reduction could be achieved by homeowners and government; and the role of flood insurance and the new flood insurance pool, Flood Re, in the context of climate change. The analysis highlights that while combined investment in property-level flood protection and sustainable urban drainage systems reduce surface water flood risk, the benefits can be outweighed by continued development in high risk areas and the effects of climate change. In our simulations, Flood Re is beneficial in its function to provide affordable insurance, even under climate change. However, the scheme does face increasing financial pressure due to rising surface water flood damages. If the intended transition to risk-based pricing is to take place then a determined and coordinated strategy will be needed to manage flood risk, which utilises insurance incentives, limits new development, and supports resilience measures. Our modelling approach and findings are highly relevant for the ongoing regulatory and political approval process for Flood Re as well as for wider discussions on the potential of insurance schemes to incentivise flood risk management and climate adaptation in the UK and internationally. Copyright © 2017 Elsevier B.V. All rights reserved.

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

Hydrogen-Bonding Surfaces for Ice Mitigation

Science.gov (United States)

Smith, Joseph G., Jr.; Wohl, Christopher J.; Kreeger, Richard E.; Hadley, Kevin R.; McDougall, Nicholas

2014-01-01

Ice formation on aircraft, either on the ground or in-flight, is a major safety issue. While ground icing events occur predominantly during the winter months, in-flight icing can happen anytime during the year. The latter is more problematic since it could result in increased drag and loss of lift. Under a Phase I ARMD NARI Seedling Activity, coated aluminum surfaces possessing hydrogen-bonding groups were under investigation for mitigating ice formation. Hydroxyl and methyl terminated dimethylethoxysilanes were prepared via known chemistries and characterized by spectroscopic methods. These materials were subsequently used to coat aluminum surfaces. Surface compositions were based on pure hydroxyl and methyl terminated species as well as mixtures of the two. Coated surfaces were characterized by contact angle goniometry. Receding water contact angle data suggested several potential surfaces that may exhibit reduced ice adhesion. Qualitative icing experiments performed under representative environmental temperatures using supercooled distilled water delivered via spray coating were inconclusive. Molecular modeling studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition. Chain mobility resulted from the creation of "pockets" of increased free volume for longer chains to occupy.

Surface-Initiated Graft Atom Transfer Radical Polymerization of Methyl Methacrylate from Chitin Nanofiber Macroinitiator under Dispersion Conditions

Directory of Open Access Journals (Sweden)

Ryo Endo

2015-08-01

Full Text Available Surface-initiated graft atom transfer radical polymerization (ATRP of methyl methacrylate (MMA from self-assembled chitin nanofibers (CNFs was performed under dispersion conditions. Self-assembled CNFs were initially prepared by regeneration from a chitin ion gel with 1-allyl-3-methylimidazolium bromide using methanol; the product was then converted into the chitin nanofiber macroinitiator by reaction with α-bromoisobutyryl bromide in a dispersion containing N,N-dimethylformamide. Surface-initiated graft ATRP of MMA from the initiating sites on the CNFs was subsequently carried out under dispersion conditions, followed by filtration to obtain the CNF-graft-polyMMA film. Analysis of the product confirmed the occurrence of the graft ATRP on the surface of the CNFs.

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.

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.

Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

Energy Technology Data Exchange (ETDEWEB)

Bonten, Luc T.C., E-mail: luc.bonten@wur.nl [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Groenenberg, Jan E. [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Meesenburg, Henning [Northwest German Forest Research Station, Abt. Umweltkontrolle, Sachgebiet Intensives Umweltmonitoring, Goettingen (Germany); Vries, Wim de [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

2011-10-15

Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: > Surface complexation models can be well applied in field studies. > Soil chemistry under a forest site is adequately modelled using generic parameters. > The model is easily extended with extra elements within the existing framework. > Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

International Nuclear Information System (INIS)

Bonten, Luc T.C.; Groenenberg, Jan E.; Meesenburg, Henning; Vries, Wim de

2011-01-01

Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: → Surface complexation models can be well applied in field studies. → Soil chemistry under a forest site is adequately modelled using generic parameters. → The model is easily extended with extra elements within the existing framework. → Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

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.

Surface origin and control of resonance Raman scattering and surface band gap in indium nitride

International Nuclear Information System (INIS)

Alarcón-Lladó, Esther; Brazzini, Tommaso; Ager, Joel W

2016-01-01

Resonance Raman scattering measurements were performed on indium nitride thin films under conditions where the surface electron concentration was controlled by an electrolyte gate. As the surface condition is tuned from electron depletion to accumulation, the spectral feature at the expected position of the ( E 1 , A 1 ) longitudinal optical (LO) near 590 cm −1 shifts to lower frequency. The shift is reversibly controlled with the applied gate potential, which clearly demonstrates the surface origin of this feature. The result is interpreted within the framework of a Martin double resonance, where the surface functions as a planar defect, allowing the scattering of long wavevector phonons. The allowed wavevector range, and hence the frequency, is modulated by the electron accumulation due to band gap narrowing. A surface band gap reduction of over 500 meV is estimated for the conditions of maximum electron accumulation. Under conditions of electron depletion, the full InN bandgap ( E g   =  0.65 eV) is expected at the surface. The drastic change in the surface band gap is expected to influence the transport properties of devices which utilize the surface electron accumulation layer. (paper)

Surface origin and control of resonance Raman scattering and surface band gap in indium nitride

Science.gov (United States)

Alarcón-Lladó, Esther; Brazzini, Tommaso; Ager, Joel W.

2016-06-01

Resonance Raman scattering measurements were performed on indium nitride thin films under conditions where the surface electron concentration was controlled by an electrolyte gate. As the surface condition is tuned from electron depletion to accumulation, the spectral feature at the expected position of the (E 1, A 1) longitudinal optical (LO) near 590 cm-1 shifts to lower frequency. The shift is reversibly controlled with the applied gate potential, which clearly demonstrates the surface origin of this feature. The result is interpreted within the framework of a Martin double resonance, where the surface functions as a planar defect, allowing the scattering of long wavevector phonons. The allowed wavevector range, and hence the frequency, is modulated by the electron accumulation due to band gap narrowing. A surface band gap reduction of over 500 meV is estimated for the conditions of maximum electron accumulation. Under conditions of electron depletion, the full InN bandgap (E g  =  0.65 eV) is expected at the surface. The drastic change in the surface band gap is expected to influence the transport properties of devices which utilize the surface electron accumulation layer.

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.

EFFECT OF SOIL TILLAGE AND PLANT RESIDUE ON SURFACE ROUGHNESS OF AN OXISOL UNDER SIMULATED RAIN

Directory of Open Access Journals (Sweden)

Elói Panachuki

2015-02-01

Full Text Available Surface roughness of the soil is formed by mechanical tillage and is also influenced by the kind and amount of plant residue, among other factors. Its persistence over time mainly depends on the fundamental characteristics of rain and soil type. However, few studies have been developed to evaluate these factors in Latossolos (Oxisols. In this study, we evaluated the effect of soil tillage and of amounts of plant residue on surface roughness of an Oxisol under simulated rain. Treatments consisted of the combination of the tillage systems of no-tillage (NT, conventional tillage (CT, and minimum tillage (MT with rates of plant residue of 0, 1, and 2 Mg ha-1 of oats (Avena strigosa Schreb and 0, 3, and 6 Mg ha-1 of maize (Zea mays L.. Seven simulated rains were applied on each experimental plot, with intensity of 60±2 mm h-1 and duration of 1 h at weekly intervals. The values of the random roughness index ranged from 2.94 to 17.71 mm in oats, and from 5.91 to 20.37 mm in maize, showing that CT and MT are effective in increasing soil surface roughness. It was seen that soil tillage operations carried out with the chisel plow and the leveling disk harrow are more effective in increasing soil roughness than those carried out with the heavy disk harrow and leveling disk harrow. The roughness index of the soil surface decreases exponentially with the increase in the rainfall volume applied under conditions of no tillage without soil cover, conventional tillage, and minimum tillage. The oat and maize crop residue present on the soil surface is effective in maintaining the roughness of the soil surface under no-tillage.

A Mathematical and Numerically Integrable Modeling of 3D Object Grasping under Rolling Contacts between Smooth Surfaces

Directory of Open Access Journals (Sweden)

Suguru Arimoto

2011-01-01

Full Text Available A computable model of grasping and manipulation of a 3D rigid object with arbitrary smooth surfaces by multiple robot fingers with smooth fingertip surfaces is derived under rolling contact constraints between surfaces. Geometrical conditions of pure rolling contacts are described through the moving-frame coordinates at each rolling contact point under the postulates: (1 two surfaces share a common single contact point without any mutual penetration and a common tangent plane at the contact point and (2 each path length of running of the contact point on the robot fingertip surface and the object surface is equal. It is shown that a set of Euler-Lagrange equations of motion of the fingers-object system can be derived by introducing Lagrange multipliers corresponding to geometric conditions of contacts. A set of 1st-order differential equations governing rotational motions of each fingertip and the object and updating arc-length parameters should be accompanied with the Euler-Lagrange equations. Further more, nonholonomic constraints arising from twisting between the two normal axes to each tangent plane are rewritten into a set of Frenet-Serre equations with a geometrically given normal curvature and a motion-induced geodesic curvature.

A global limit load solution for plates with surface cracks under combined end force and cross-thickness bending

International Nuclear Information System (INIS)

Lei Yuebao; Fox, Mike J.H.

2011-01-01

A global limit load solution for rectangular surface cracks in plates under combined end force and cross-thickness bending is derived, which allows any combination of positive/negative end force and positive/negative cross-thickness moment. The solution is based on the net-section plastic collapse concept and, therefore, gives limit load values based on the Tresca yielding criterion. Solutions for both cases with and without crack face contact are derived when whole or part of the crack is located in the compressive stress zone. From the solution, particular global limit load solutions for plates with extended surface cracks and through-thickness cracks under the same loading conditions are obtained. The solution is consistent with the limit load solution for surface cracks in plates under combined tension and positive bending due to Goodall and Webster and Lei when both the applied end force and bending moment are positive. The solution reduces to the limit load solution for plain plates under combined end force and cross-thickness bending when the crack vanishes. - Highlights: → A global limit load solution for plates with surface cracks in plates is derived. → Combined positive/negative end force and positive/negative cross-thickness moment are considered. → The solution is based on the net-section plastic collapse concept.

Allelopatic potential of weeds under the minimalization of soil treatment

Directory of Open Access Journals (Sweden)

Mikhail A. Mazirov

2014-01-01

Full Text Available The content of water-dispersible phenol substances in rhizosphere both of annual and perennial species of weeds (Cirsium arvense, Sonchus arvensis increases under soil treatment minimalization. The higher content of phenol substances of researched weeds is defined in rhizosphere of Common Couch (Agropyrum repens. The absence of intensive anthropogenic treatment of plowing layer which accumulates the significant mass of weed’s roots in the cause of much more higher allelopathic potential of some species’ of weeds. The high level of saturation by weeds in agrophytocoenosis under non-tillage soil treatment is defines the competitiveness between certain sepsis’ of weeds, especially, at the beginning of the vegetation. In this case, increasing the secretion of phenol substances is one of the physiological screenings of such competitiveness.

Corrosion properties of sealing surface material for RPV under abnormal working conditions

International Nuclear Information System (INIS)

Liu Jinhua; Wen Yan; Zhang Xuemei; Hou Songmin; Gong Bin; He Yanchun

2012-01-01

Based on the corrosion issue of sealing surface material for RPV in some nuclear projects, the corrosion properties of sealing surface material for RPV under abnormal working conditions were investigated. The corrosion behavior of 308L stainless steel were studied by using autoclave in different contents of Cl - solutions, and these samples were observed and analyzed by means of the metalloscope and Scanning electron microscope (SEM). Results show that no pitting, crevice and stress corrosion occurred, when the content of Cl - was lower than 1 mg/L at the temperatures of 270℃ and the pressure of 5.5 MPa. However, with the increase of the content of Cl - , the susceptibility to pitting, crevice and stress corrosion of 308L was enhanced remarkably. (authors)

[Pollution Characteristics and Potential Ecological Risk of Heavy Metals in Urban Surface Water Sediments from Yongkang].

Science.gov (United States)

Qi, Peng; Yu, Shu-quan; Zhang, Chao; Liang, Li-cheng; Che, Ji-lu

2015-12-01

In order to understand the pollution characteristics of heavy metals in surface water sediments of Yongkang, we analyzed the concentrations of 10 heavy metals including Ti, Cr, Mn, Co, Ni, Cu, Zn, As, Pb and Fe in 122 sediment samples, explored the underlying source of heavy metals and then assessed the potential ecological risks of those metals by methods of the index of geo-accumulation and the potential ecological risk. The study results showed that: 10 heavy metal contents followed the order: Fe > Ti > Mn > Zn > Cr > Cu > Ph > Ni > As > Co, all heavy metals except for Ti were 1. 17 to 3.78 times higher than those of Zhejiang Jinhua- Quzhou basin natural soils background values; The concentrations of all heavy metals had a significantly correlation between each other, indicating that those heavy metals had similar sources of pollution, and it mainly came from industrial and vehicle pollutions; The pollution extent of heavy metals in sediments by geo-accumulation index (Igeo) followed the order: Cr > Zn > Ni > Cu > Fe > As > Pb >Mn > Ti, thereinto, Cr, Zn, Cu and Ni were moderately polluted or heavily polluted at some sampling sites; The potential ecological risk of 9 heavy metals in sediments were in the following order: Cu > As > Ni > Cr > Pb > Co > Zn > Mn > Ti, Cu and As contributed the most to the total potential ecological risk, accounting for 22.84% and 21. 62% , others had a total of 55.54% , through the ecological risk assessment, 89. 34% of the potential ecological risk indexes ( RI) were low and 10. 66% were higher. The contamination level of heavy metals in Yongkang was slight in total, but was heavy in local areas.

Tritium loading in ITER plasma-facing surfaces and its release under accident conditions

International Nuclear Information System (INIS)

Longhurst, G.R.; Anderl, R.A.; Pawelko, R.J.

1996-01-01

Plasma-facing surfaces of the International Thermonuclear Experimental Reactor (ITER) will take up tritium from the plasma. These surfaces will probably consist of matures of Be, C, and possibly W together with other impurities. Recent experimental results have suggested mechanisms, not previously considered in analyses, by which tritium and other hydrogen isotopes are retained in Be. This warrants revised modeling and estimation of the amount of tritium that will be deposited in ITER beryllium plasma-facing surfaces and the rates at which it can be released under postulated accident scenarios. In this paper we describe improvements in modeling and experiments planned at the Idaho National Engineering Laboratory (INEL) to investigate the tritium uptake and thermal release behavior for mixed plasma- facing materials. TMAP4 calculations were made using recent data to estimate first-wall tritium inventories in ITER. 16 refs., 1 fig

Internal oscillating current-sustained RF plasmas: Parameters, stability, and potential for surface engineering

DEFF Research Database (Denmark)

Ostrikov, K.; Tsakadze, E.L.; Tsakadze, Z.L.

2005-01-01

. Moreover, under certain conditions, the plasma becomes unstable due to spontaneous transitions between low-density (electrostatic, E) and high-density (electromagnetic, H) operating modes. Excellent uniformity of high-density plasmas makes the plasma reactor promising for various plasma processing...... applications and surface engineering. (c) 2005 Elsevier B.V. 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.

AlSiTiN and AlSiCrN multilayer coatings: Effects of structure and surface composition on tribological behavior under dry and lubricated conditions

International Nuclear Information System (INIS)

Faga, Maria Giulia; Gautier, Giovanna; Cartasegna, Federico; Priarone, Paolo C.; Settineri, Luca

2016-01-01

Graphical abstract: - Highlights: • The demand for high performance nanostructured coatings has been increasing. • AlSiTiN and AlSiCrN nanocomposite coatings were deposited by PVD technique. • Coatings were analyzed in terms of structure, hardness and adhesion. • Tribological properties under dry and lubricated conditions were studied. • The effects of surface and bulk properties on friction evolution were assessed. - Abstract: Nanocomposite coatings have been widely studied over the last years because of their high potential in several applications. The increased interest for these coatings prompted the authors to study the tribological properties of two nanocomposites under dry and lubricated conditions (applying typical MQL media), in order to assess the influence of the surface and bulk properties on friction evolution. To this purpose, multilayer and nanocomposite AlSiTiN and AlSiCrN coatings were deposited onto tungsten carbide-cobalt (WC-Co) samples. Uncoated WC-Co materials were used as reference. Coatings were analyzed in terms of hardness and adhesion. The structure of the samples was assessed by X-ray diffraction (XRD), while the surface composition was studied by XPS analysis. Friction tests were carried out under both dry and lubricated conditions using an inox ball as counterpart. Both coatings showed high hardness and good adhesion to the substrate. As far as the friction properties are concerned, in dry conditions the surface properties affect the sliding contact at the early beginning, while bulk structure and tribolayer formation determine the main behavior. Only AlSiTiN coating shows a low and stable coefficient of friction (COF) under dry condition, while the use of MQL media results in a rapid stabilization of the COF for all the materials.

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

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.)

The air bubble entrapped under a drop impacting on a solid surface

Science.gov (United States)

Thoroddsen, S. T.; Etoh, T. G.; Takehara, K.; Ootsuka, N.; Hatsuki, Y.

2005-12-01

We present experimental observations of the disk of air caught under a drop impacting onto a solid surface. By imaging the impact through an acrylic plate with an ultra-high-speed video camera, we can follow the evolution of the air disk as it contracts into a bubble under the centre of the drop. The initial size and contraction speed of the disk were measured for a range of impact Weber and Reynolds numbers. The size of the initial disk is related to the bottom curvature of the drop at the initial contact, as measured in free-fall. The initial contact often leaves behind a ring of micro-bubbles, marking its location. The air disk contracts at a speed comparable to the corresponding air disks caught under a drop impacting onto a liquid surface. This speed also seems independent of the wettability of the liquid, which only affects the azimuthal shape of the contact line. For some impact conditions, the dynamics of the contraction leaves a small droplet at the centre of the bubble. This arises from a capillary wave propagating from the edges of the contracting disk towards the centre. As the wave converges its amplitude grows until it touches the solid substrate, thereby pinching off the micro-droplet at the plate, in the centre of the bubble. The effect of increasing liquid viscosity is to slow down the contraction speed and to produce a more irregular contact line leaving more micro-bubbles along the initial ring.

Effects of water chemistry and potential distribution on electrochemical corrosion potential measurements in 553 K pure water

International Nuclear Information System (INIS)

Ishida, Kazushige; Wada, Yoichi; Tachibana, Masahiko; Ota, Nobuyuki; Aizawa, Motohiro

2013-01-01

The effects of water chemistry distribution on the potential of a reference electrode and of the potential distribution on the measured potential should be known qualitatively to obtain accurate electrochemical corrosion potential (ECP) data in BWRs. First, the effects of oxygen on a platinum reference electrode were studied in 553 K pure water containing dissolved hydrogen (DH) concentration of 26 - 10 5 μg kg -1 (ppb). The platinum electrode worked in the same way as the theoretical hydrogen electrode under the condition that the molar ratio of DH to dissolved oxygen (DO) was more than 10 and that DO was less than 100 ppb. Second, the effects of potential distribution on the measured potential were studied by using the ECP measurement part without platinum deposition on the surfaces connected to another ECP measurement part with platinum deposition on the surfaces in 553 K pure water containing 100 - 130 ppb of DH or 100 - 130 ppb of DH plus 400 ppb of hydrogen peroxide. Measured potentials for each ECP measurement part were in good agreement with literature data for each surface condition. The lead wire connecting point did not affect the measured potential. Potential should be measured at the nearest point from the reference electrode in which case it will be not affected by either the potential distribution or the connection point of the lead wire in pure water. (author)

Post Mortem Validation of MRI-Identified Veins on the Surface of the Cerebral Cortex as Potential Landmarks for Neurosurgery

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Günther Grabner

2017-06-01

Full Text Available Background and Objective: Image-guided neurosurgery uses information from a wide spectrum of methods to inform the neurosurgeon's judgement about which tissue to resect and which to spare. Imaging data are registered to the patient's skull so that they correspond to the intraoperative macro- and microscopic view. The correspondence between imaging and optical systems breaks down during surgery, however, as a result of cerebro-spinal fluid drain age, tissue resection, and gravity-based brain shift. In this work we investigate whether a map of surface veins, automatically segmented from MRI, could serve as additional reference system.Methods: Gradient-echo based T2*-weighted imaging was performed on two human cadavers heads using a 7 Tesla MRI scanner. Automatic vessel segmentation was performed using the Frangi vesselness filter, and surface renderings of vessels compared with photographs of the surface of the brain following craniotomy.Results: A high level of correspondence was established between vessel maps and the post autopsy photographs. Corresponding veins, including the prominent superior anastomotic veins, could be identified in all brain lobes.Conclusion: Automatic surface vessel segmentation is feasible and the high correspondence to post autopsy photographs indicates that they could be used as an additional reference system for image-guided neurosurgery in order to maintain the correspondence between imaging and optical systems.This has the advantage over a skull-based reference system that veins are clearly visible to the surgeon and move and deform with the underlying tissue, potentially making this surface net of landmarks robust to brain shift.

STM, SECPM, AFM and Electrochemistry on Single Crystalline Surfaces

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Ulrich Stimming

2010-08-01

Full Text Available Scanning probe microscopy (SPM techniques have had a great impact on research fields of surface science and nanotechnology during the last decades. They are used to investigate surfaces with scanning ranges between several 100 mm down to atomic resolution. Depending on experimental conditions, and the interaction forces between probe and sample, different SPM techniques allow mapping of different surface properties. In this work, scanning tunneling microscopy (STM in air and under electrochemical conditions (EC-STM, atomic force microscopy (AFM in air and scanning electrochemical potential microscopy (SECPM under electrochemical conditions, were used to study different single crystalline surfaces in electrochemistry. Especially SECPM offers potentially new insights into the solid-liquid interface by providing the possibility to image the potential distribution of the surface, with a resolution that is comparable to STM. In electrocatalysis, nanostructured catalysts supported on different electrode materials often show behavior different from their bulk electrodes. This was experimentally and theoretically shown for several combinations and recently on Pt on Au(111 towards fuel cell relevant reactions. For these investigations single crystals often provide accurate and well defined reference and support systems. We will show heteroepitaxially grown Ru, Ir and Rh single crystalline surface films and bulk Au single crystals with different orientations under electrochemical conditions. Image studies from all three different SPM methods will be presented and compared to electrochemical data obtained by cyclic voltammetry in acidic media. The quality of the single crystalline supports will be verified by the SPM images and the cyclic voltammograms. Furthermore, an outlook will be presented on how such supports can be used in electrocatalytic studies.

Remotely Operated Vehicle for Surveilance Applications On and Under Water Surface

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Mahfuzh Shah Mustari

2017-03-01

Full Text Available This paper presents the low cost hardware prototype of a Remotely Operated Vehicle (ROV for surveilance applications. The vehicle is designed to make maneuvers under water and on surface of water, where its movement is guided remotely via a GHz-scale wireless communication system. The main electronic control unit (ECU of the vehicle is an 8-bit microcontroller, which is used to control 6 motor actuators. Two motors are embedded in a ballast tank used for pumping and draining in and out of the ballast tank. While, the other four motors are used for vehicle movements on water surface. One wireless transceiver is embedded in a joystick and the other is separately placed in the waterproof box mounted on the vehicle. The performance tests present that, in general, the ROV can be controlled well with limited performance. The total weight of the vehicle is 10.35kg with weight density of 0.89kg/ltr

Wave propagation in fluid-conveying viscoelastic carbon nanotubes under longitudinal magnetic field with thermal and surface effect via nonlocal strain gradient theory

Science.gov (United States)

Zhen, Yaxin; Zhou, Lin

2017-03-01

Based on nonlocal strain gradient theory, wave propagation in fluid-conveying viscoelastic single-walled carbon nanotubes (SWCNTs) is studied in this paper. With consideration of thermal effect and surface effect, wave equation is derived for fluid-conveying viscoelastic SWCNTs under longitudinal magnetic field utilizing Euler-Bernoulli beam theory. The closed-form expressions are derived for the frequency and phase velocity of the wave motion. The influences of fluid flow velocity, structural damping coefficient, temperature change, magnetic flux and surface effect are discussed in detail. SWCNTs’ viscoelasticity reduces the wave frequency of the system and the influence gets remarkable with the increase of wave number. The fluid in SWCNTs decreases the frequency of wave propagation to a certain extent. The frequency (phase velocity) gets larger due to the existence of surface effect, especially when the diameters of SWCNTs and the wave number decrease. The wave frequency increases with the increase of the longitudinal magnetic field, while decreases with the increase of the temperature change. The results may be helpful for better understanding the potential applications of SWCNTs in nanotechnology.

Geophysical techniques in detection to river embankments - A case study: To locate sites of potential leaks using surface-wave and electrical methods

Science.gov (United States)

Chen, C.; Liu, J.; Xu, S.; Xia, J.; ,

2004-01-01

Geophysical technologies are very effective in environmental, engineering and groundwater applications. Parameters of delineating nature of near-surface materials such as compressional-wave velocity, shear-wave velocity can be obtained using shallow seismic methods. Electric methods are primary approaches for investigating groundwater and detecting leakage. Both of methods are applied to detect embankment in hope of obtaining evidences of the strength and moisture inside the body. A technological experiment has done for detecting and discovering the hidden troubles in the embankment of Yangtze River, Songzi, Hubei, China in 2003. Surface-wave and DC multi-channel array resistivity sounding techniques were used to detect hidden trouble inside and under dike like pipe-seeps. This paper discusses the exploration strategy and the effect of geological characteristics. A practical approach of combining seismic and electric resistivity measurements was applied to locate potential pipe-seeps in embankment in the experiment. The method presents a potential leak factor based on the shear-wave velocity and the resistivity of the medium to evaluate anomalies. An anomaly found in a segment of embankment detected was verified, where occurred a pipe-seep during the 98' flooding.

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

Formation of quasi-periodic nano- and microstructures on silicon surface under IR and UV femtosecond laser pulses

International Nuclear Information System (INIS)

Ionin, Andrei A; Golosov, E V; Kolobov, Yu R; Kudryashov, Sergei I; Ligachev, A E; Makarov, Sergei V; Novoselov, Yurii N; Seleznev, L V; Sinitsyn, D V

2011-01-01

Quasi-periodic nano- and microstructures have been formed on silicon surface using IR ( λ ≈ 744 nm) and UV ( λ ≈ 248 nm) femtosecond laser pulses. The influence of the incident energy density and the number of pulses on the structured surface topology has been investigated. The silicon nanostructurisation thresholds have been determined for the above-mentioned wavelengths. Modulation of the surface relief at the doubled spatial frequency is revealed and explained qualitatively. The periods of the nanostructures formed on the silicon surface under IR and UV femtosecond laser pulses are comparatively analysed and discussed.

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%.

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.

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.

Changes of surface electron states of InP under soft X-rays irradiation

International Nuclear Information System (INIS)

Yang Zhian; Yang Zushen; Jin Tao; Qui Rexi; Cui Mingqi; Liu Fengqin

1999-01-01

Changes of surface electronic states of InP under 1 keV X-ray irradiation is studied by X-ray photoelectron spectroscopy (XPS) and ultraviolet ray energy spectroscopy (UPS). The results show that the soft X-ray irradiation has little effect on In atoms but much on P atoms. The authors analysed the mechanism of irradiation and explained the major effect

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

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.

Study on Surface Integrity of AISI 1045 Carbon Steel when machined by Carbide Cutting Tool under wet conditions

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Tamin N. Fauzi

2017-01-01

Full Text Available This paper presents the evaluation of surface roughness and roughness profiles when machining carbon steel under wet conditions with low and high cutting speeds. The workpiece materials and cutting tools selected in this research were AISI 1045 carbon steel and canela carbide inserts graded PM25, respectively. The cutting tools undergo machining tests by CNC turning operations and their performances were evaluated by their surface roughness value and observation of the surface roughness profile. The machining tests were held at varied cutting speeds of 35 to 53 m/min, feed rate of 0.15 to 0.50 mm/rev and a constant depth of cut of 1 mm. From the analysis, it was found that surface roughness increased as the feed rate increased. Varian of surface roughness was suspected due to interaction between cutting speeds and feed rates as well as nose radius conditions; whether from tool wear or the formation of a built-up edge. This study helps us understand the effect of cutting speed and feed rate on surface integrity, when machining AISI 1045 carbon steel using carbide cutting tools, under wet cutting conditions.

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

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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.

Surface emission of InxGa1-xN epilayers under strong optical excitation

International Nuclear Information System (INIS)

Jiang, H.X.; Lin, J.Y.; Khan, M.A.; Chen, Q.; Yang, J.W.

1997-01-01

Effects of strong optical excitation on the properties of surface emission from an InGaN/GaN heterostructure grown by metal-organic chemical-vapor deposition have been investigated. An intriguing feature observed was that as the excitation intensity increased the surface emission spectrum evolved abruptly from a single dominating band to two dominating bands at a critical intensity. This phenomenon has a sharp phase transition or a switching character and can be accounted for by (i) the formation of an electron endash hole plasma state in the InGaN vertical cavity under strong optical excitation, (ii) the photoreflectance effect (variation of index of refraction with excitation intensity), and (c) the Fabry endash Pacute erot interference effect in the InGaN vertical cavity. These findings are expected to have impact on the design of the laser structures, in particular on the design of the vertical-cavity surface-emitting laser diodes based on III-nitride wide-band-gap semiconductors. copyright 1997 American Institute of Physics

Electric Field Distribution and Switching Impulse Discharge under Shield Ball Surface Scratch Defect in an UHVDC Hall

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Jianghai Geng

2018-05-01

Full Text Available The dimension and surface state of shielding fittings in ultra high voltage direct current (UHVDC converter station valve halls have a great influence on their surface electric field and switching impulse characteristics, which are important parameters confirming the air gap distance in the valve hall. The characteristics of impulse discharge under different lengths, dent degrees and burrs around the scratches of Φ1.3 m shield balls with a 2 m sphere-plane gap length were tested, in the UHVDC testing base of the Hebei Electric Power Research Institute. The discharge characteristics under the influence of the surface scratches of the shield ball were obtained. The results demonstrate that the discharge voltage of sphere-plane gap decreases obviously when there are unpolished scratches on the surface of the shield ball. However, when the scratches are polished, the discharge voltage has no significant impact. At the same time, a 1:1 full-scale impulse test model was established based on the finite element method. The electric field intensity and the space electric field distribution of the shield ball were obtained under the influence of scratches with or without burrs. The results of the simulation show that when the surface of the shield ball is smooth, the electric field distribution around it is even. The electric field intensity on the surface of the shield ball increases obviously when there are burrs around the scratches. When there is no burr around the scratches, the length and depth of the scratches have no obvious effect on its electric field distribution. Meanwhile, calculation results are consistent with test results. The results can provide an important basis for the design and optimization of shielding fittings, and technical support for its localization.

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.

Potential of wind power projects under the Clean Development Mechanism in India

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Michaelowa Axel

2007-07-01

Full Text Available Abstract Background So far, the cumulative installed capacity of wind power projects in India is far below their gross potential (≤ 15% despite very high level of policy support, tax benefits, long term financing schemes etc., for more than 10 years etc. One of the major barriers is the high costs of investments in these systems. The Clean Development Mechanism (CDM of the Kyoto Protocol provides industrialized countries with an incentive to invest in emission reduction projects in developing countries to achieve a reduction in CO2 emissions at lowest cost that also promotes sustainable development in the host country. Wind power projects could be of interest under the CDM because they directly displace greenhouse gas emissions while contributing to sustainable rural development, if developed correctly. Results Our estimates indicate that there is a vast theoretical potential of CO2 mitigation by the use of wind energy in India. The annual potential Certified Emissions Reductions (CERs of wind power projects in India could theoretically reach 86 million. Under more realistic assumptions about diffusion of wind power projects based on past experiences with the government-run programmes, annual CER volumes by 2012 could reach 41 to 67 million and 78 to 83 million by 2020. Conclusion The projections based on the past diffusion trend indicate that in India, even with highly favorable assumptions, the dissemination of wind power projects is not likely to reach its maximum estimated potential in another 15 years. CDM could help to achieve the maximum utilization potential more rapidly as compared to the current diffusion trend if supportive policies are introduced.

The anti-calcification potential of a silsesquioxane nanocomposite polymer under in vitro conditions: potential material for synthetic leaflet heart valve.

Science.gov (United States)

Ghanbari, Hossein; Kidane, Asmeret G; Burriesci, Gaetano; Ramesh, Bala; Darbyshire, Arnold; Seifalian, Alexander M

2010-11-01

Calcification currently represents a major cause of failure of biological tissue heart valves. It is a complex phenomenon influenced by a number of biochemical and mechanical factors. Recent advances in material science offer new polymers with improved properties, potentially suitable for synthetic leaflets heart valves manufacturing. In this study, the calcification-resistance efficacy and mechanical and surface properties of a new nanocomposite polymeric material (polyhedral oligomeric silsesquioxane-poly(carbonate-urea)urethane; POSS-PCU) which has been developed by our group are assessed by means of in vitro testing. In particular, thin sheets of nanocomposite, glutaraldehyde-fixed bovine pericardium (BP) and polyurethane (PU) were exposed to a calcium solution into a specially designed in vitro accelerated physiological pulsatile pressure system for a period of 31days and a total of 4×10(7) cycles. The samples were investigated for signs of calcification after exposure to calcium solution by means of X-ray, microscopic and chemical inspections. Mechanical and surface properties were also studied using stress-strain behaviour and surface morphology and hydrophobicity. Comparison shows that, in the experimental conditions, the level of calcification for the nanocomposite is considerably lower than for the fixed BP (p=0.008) and PU samples (p=0.015). Also, mechanical properties were unchanged in POSS-PCU, while there was a significant deterioration in PU samples (pnanocomposite remained more hydrophobic than the PU sample (pnanocomposite in synthetic leaflets heart valves may lead to potential advantages in terms of long-term performances and durability. Copyright © 2010. Published by Elsevier Ltd.

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

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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.

Characterization of electrochemically modified polycrystalline platinum surfaces

Energy Technology Data Exchange (ETDEWEB)

Krebs, L.C.; Ishida, Takanobu.

1991-12-01

The characterization of electrochemically modified polycrystalline platinum surfaces has been accomplished through the use of four major electrochemical techniques. These were chronoamperometry, chronopotentiommetry, cyclic voltammetry, and linear sweep voltammetry. A systematic study on the under-potential deposition of several transition metals has been performed. The most interesting of these were: Ag, Cu, Cd, and Pb. It was determined, by subjecting the platinum electrode surface to a single potential scan between {minus}0.24 and +1.25 V{sub SCE} while stirring the solution, that the electrocatalytic activity would be regenerated. As a consequence of this study, a much simpler method for producing ultra high purity water from acidic permanganate has been developed. This method results in water that surpasses the water produced by pyrocatalytic distillation. It has also been seen that the wettability of polycrystalline platinum surfaces is greatly dependent on the quantity of oxide present. Oxide-free platinum is hydrophobic and gives a contact angle in the range of 55 to 62 degrees. We have also modified polycrystalline platinum surface with the electrically conducting polymer poly-{rho}-phenylene. This polymer is very stable in dilute sulfuric acid solutions, even under applied oxidative potentials. It is also highly resistant to electrochemical hydrogenation. The wettability of the polymer modified platinum surface is severely dependent on the choice of supporting electrolyte chosen for the electrochemical polymerization. Tetraethylammonium tetrafluoroborate produces a film that is as hydrophobic as Teflon, whereas tetraethylammonium perchlorate produces a film that is more hydrophilic than oxide-free platinum.

Characterization of electrochemically modified polycrystalline platinum surfaces

Energy Technology Data Exchange (ETDEWEB)

Krebs, Leonard C. [State Univ. of New York (SUNY), Stony Brook, NY (United States); Ishida, Takanobu [State Univ. of New York (SUNY), Stony Brook, NY (United States)

1991-12-01

The characterization of electrochemically modified polycrystalline platinum surfaces has been accomplished through the use of four major electrochemical techniques. These were chronoamperometry, chronopotentiommetry, cyclic voltammetry, and linear sweep voltammetry. A systematic study on the under-potential deposition of several transition metals has been performed. The most interesting of these were: Ag, Cu, Cd, and Pb. It was determined, by subjecting the platinum electrode surface to a single potential scan between -0.24 and +1.25 V_SCE while stirring the solution, that the electrocatalytic activity would be regenerated. As a consequence of this study, a much simpler method for producing ultra high purity water from acidic permanganate has been developed. This method results in water that surpasses the water produced by pyrocatalytic distillation. It has also been seen that the wettability of polycrystalline platinum surfaces is greatly dependent on the quantity of oxide present. Oxide-free platinum is hydrophobic and gives a contact angle in the range of 55 to 62 degrees. We have also modified polycrystalline platinum surface with the electrically conducting polymer poly-ρ-phenylene. This polymer is very stable in dilute sulfuric acid solutions, even under applied oxidative potentials. It is also highly resistant to electrochemical hydrogenation. The wettability of the polymer modified platinum surface is severely dependent on the choice of supporting electrolyte chosen for the electrochemical polymerization. Tetraethylammonium tetrafluoroborate produces a film that is as hydrophobic as Teflon, whereas tetraethylammonium perchlorate produces a film that is more hydrophilic than oxide-free platinum.

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

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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.

The bactericidal effect of surface micro-discharge plasma under different ambient conditions

International Nuclear Information System (INIS)

Shimizu, T; Zimmermann, J L; Morfill, G E

2011-01-01

A series of experiments on the bactericidal properties of plasmas using a surface micro-discharge (SMD) device in an atmosphere under different ambient temperatures and humidities was carried out. This plasma dispenser was developed for use as a disinfection system in private and public places (hospitals, medical practices, etc). The bactericidal effect is due to the interplay of the plasma and the chemical products produced via interactions with O 2 /N 2 and H 2 O vapour in air. To use this device in different countries and therefore under various ambient conditions, it is important to understand its behaviour and efficiency, especially with respect to air temperature and humidity. The experimental results obtained in this study show that the bactericidal properties of the SMD plasma dispenser are not sensitive to the different temperatures and humidities.

The bactericidal effect of surface micro-discharge plasma under different ambient conditions

Science.gov (United States)

Shimizu, T.; Zimmermann, J. L.; Morfill, G. E.

2011-02-01

A series of experiments on the bactericidal properties of plasmas using a surface micro-discharge (SMD) device in an atmosphere under different ambient temperatures and humidities was carried out. This plasma dispenser was developed for use as a disinfection system in private and public places (hospitals, medical practices, etc). The bactericidal effect is due to the interplay of the plasma and the chemical products produced via interactions with O2/N2 and H2O vapour in air. To use this device in different countries and therefore under various ambient conditions, it is important to understand its behaviour and efficiency, especially with respect to air temperature and humidity. The experimental results obtained in this study show that the bactericidal properties of the SMD plasma dispenser are not sensitive to the different temperatures and humidities.

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.)

Oscillatory electroosmotic flow in a parallel-plate microchannel under asymmetric zeta potentials

Science.gov (United States)

Peralta, M.; Arcos, J.; Méndez, F.; Bautista, O.

2017-06-01

In this work, we conduct a theoretical analysis of the start-up of an oscillatory electroosmotic flow (EOF) in a parallel-plate microchannel under asymmetric zeta potentials. It is found that the transient evolution of the flow field is controlled by the parameters {R}ω , {R}\\zeta , and \\bar{κ }, which represent the dimensionless frequency, the ratio of the zeta potentials of the microchannel walls, and the electrokinetic parameter, which is defined as the ratio of the microchannel height to the Debye length. The analysis is performed for both low and high zeta potentials; in the former case, an analytical solution is derived, whereas in the latter, a numerical solution is obtained. These solutions provide the fundamental characteristics of the oscillatory EOFs for which, with suitable adjustment of the zeta potential and the dimensionless frequency, the velocity profiles of the fluid flow exhibit symmetric or asymmetric shapes.

Fatty Acid Biosynthesis Inhibition Increases Reduction Potential in Neuronal Cells under Hypoxia

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Stephen A Brose

2016-11-01

Full Text Available Recently, we have reported a novel neuronal specific pathway for adaptation to hypoxia through increased fatty acid (FA biosynthesis (FAS followed by esterification into lipids. However, the biological role of this pathway under hypoxia remains to be elucidated. In the presented study, we have tested our hypothesis that activation of FAS maintains reduction potential and reduces lactoacidosis in neuronal cells under hypoxia. To address this hypothesis, we measured the effect of FAS inhibition on NADH2+/NAD+ and NADPH2+/NADP+ ratios, and lactic acid levels in neuronal SH-SY5Y cells exposed to normoxic and hypoxic conditions. FAS inhibitors, TOFA (inhibits Acetyl-CoA carboxylase and cerulenin (inhibits FA synthase, increased NADH2+/NAD+ and NADPH2+/NADP+ ratios under hypoxia. Further, FAS inhibition increased lactic acid under both normoxic and hypoxic conditions, and caused cytotoxicity under hypoxia but not normoxia. These results indicate that FA may serve as hydrogen acceptors under hypoxia, thus supporting oxidation reactions including anaerobic glycolysis. These findings may help to identify a radically different approach to attenuate hypoxia related pathophysiology in the nervous system including stroke.

Fatty Acid Biosynthesis Inhibition Increases Reduction Potential in Neuronal Cells under Hypoxia.

Science.gov (United States)

Brose, Stephen A; Golovko, Svetlana A; Golovko, Mikhail Y

2016-01-01

Recently, we have reported a novel neuronal specific pathway for adaptation to hypoxia through increased fatty acid (FA) biosynthesis followed by esterification into lipids. However, the biological role of this pathway under hypoxia remains to be elucidated. In the presented study, we have tested our hypothesis that activation of FA synthesis maintains reduction potential and reduces lactoacidosis in neuronal cells under hypoxia. To address this hypothesis, we measured the effect of FA synthesis inhibition on [Formula: see text]/NAD + and [Formula: see text]/NADP + ratios, and lactic acid levels in neuronal SH-SY5Y cells exposed to normoxic and hypoxic conditions. FA synthesis inhibitors, TOFA (inhibits Acetyl-CoA carboxylase) and cerulenin (inhibits FA synthase), increased [Formula: see text]/NAD + and [Formula: see text]/NADP + ratios under hypoxia. Further, FA synthesis inhibition increased lactic acid under both normoxic and hypoxic conditions, and caused cytotoxicity under hypoxia but not normoxia. These results indicate that FA may serve as hydrogen acceptors under hypoxia, thus supporting oxidation reactions including anaerobic glycolysis. These findings may help to identify a radically different approach to attenuate hypoxia related pathophysiology in the nervous system including stroke.

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.

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.

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.

Engineered Potentials and Dynamics of Ultracold Quantum Gases Under the Microscope

Science.gov (United States)

2014-05-09

CONTRACT OR GRANT NUMBER: DESCRIPTION OF MATERIAL INSTITUTION: PRINCIPAL INVESTIGATOR: Paola Cappellaro TYPE REPORT: Ph.D. Dissertation PERIOD...CONTRACT NUMBER Engineered potentials and dynamics of ulu·acold quantum gases W911NF-11-1-0400 under the microscope Sb. GRANT NUMBER Sc. PROGRAM...Schnorrberger, M. Moreno- Cardoner , S. Fölling, and I. Bloch, “Counting atoms using interaction blockade in an optical superlat- tice,” Phys. Rev. Lett

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.

Water potential in soil and Atriplex nummularia (phytoremediator halophyte) under drought and salt stresses.

Science.gov (United States)

de Melo, Hidelblandi Farias; de Souza, Edivan Rodrigues; de Almeida, Brivaldo Gomes; Mulas, Maurizio

2018-02-23

Atriplex nummularia is a halophyte widely employed to recover saline soils and was used as a model to evaluate the water potentials in the soil-plant system under drought and salt stresses. Potted plants grown under 70 and 37% of field capacity irrigated with solutions of NaCl and of a mixture of NaCl, KCl, MgCl 2 and CaCl 2 reproducing six electrical conductivity (EC): 0, 5, 10, 20, 30, and 40 dS m -1 . After 100 days, total water (Ψ w, plant ) and osmotic (Ψ o, plant ) potentials at predawn and midday and Ψ o, soil , matric potential (Ψ m, soil ) and Ψ w, soil were determined. The type of ion in the irrigation water did not influence the soil potential, but was altered by EC. The soil Ψ o component was the largest contributor to Ψ w, soil . Atriplex is surviving ECs close to 40 dS m -1 due to the decrease in the Ψ w . The plants reached a Ψ w of approximately -8 MPa. The water potentials determined for different moisture levels, EC levels and salt types showed huge importance for the management of this species in semiarid regions and can be used to recover salt affected soils.

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

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.

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

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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.

VNIR Reflectance and MIR Emissivity Spectra of Ordinary Chondrite Meteorites Under Simulated Asteroid Surface Conditions

Science.gov (United States)

Gemma, M.; Shirley, K.; Glotch, T. D.; Ebel, D. S. S.

2017-12-01

Recent missions have revealed much about the nature of many Near-Earth asteroids, including the NEAR-Shoemaker target 433 Eros and Hayabusa target 25142 Itokawa. Both asteroids appear to have mineralogy consistent with ordinary chondrite meteorites. Laboratory spectral analysis of well-constrained meteorite samples can be employed as a reference tool to characterize and constrain data from current and future asteroid studies. A sample set of ordinary chondrite meteorites was chosen from the collection at the American Museum of Natural History. Six meteorites, spanning groups H, L, and LL, were prepared at four different size fractions (25-63 μm, 63-90 μm, 90-125 μm, 125-250 μm) in an attempt to mimic regolith known to exist on asteroids such as 433 Eros and 25142 Itokawa. At the Center for Planetary Exploration at Stony Brook University, spectra of the ordinary chondrite material were measured under simulated asteroid surface conditions ( 10-6 mbar, 150 K chamber temperature, low intensity illumination). The samples were used in two experiments: one measuring visible and near-infrared (VNIR) reflectance spectra at a series of temperatures, and the other measuring mid-infrared (MIR) emissivity spectra. The emissivity measurements require accurate simulation of the thermal environment within asteroid regolith, achieved by inducing a thermal gradient within the sample that results in a surface brightness temperature around 323 K (similar to the surface of 25142 Itokawa). Mid-IR emissivity spectra were collected for each sample at a surface temperature of 323 K, and reflectance spectra were collected in increments of 10 K, over the range 283 K to 373 K. Preliminary VNIR spectra show spreads similar to those seen in Hinrichs and Lucey (2002). Preliminary MIR emissivity spectra suggest that under asteroid surface conditions, the position of the Christiansen feature shifts to shorter wavelengths and emissivity is lower in the Reststrahlen bands when compared to

Towards a rational definition of potential evaporation

Directory of Open Access Journals (Sweden)

J.-P. Lhommel

1997-01-01

Full Text Available The concept of potential evaporation is defined on the basis of the following criteria: (i it must establish an upper limit to the evaporation process in a given environment (the term 'environment' including meteorological and surface conditions, and (ii this upper limit must be readily calculated from measured input data. It is shown that this upper limit is perfectly defined and is given by the Penman equation, applied with the corresponding meteorological data (incoming radiation and air characteristics measured at a reference height and the appropriate surface characteristics (albedo, roughness length, soil heat flux. Since each surface has its own potential evaporation, a function of its own surface characteristics, it is useful to define a reference potential evaporation as a short green grass completely shading the ground. Although the potential evaporation from a given surface is readily calculated from the Penman equation, its physical significance or interpretation is not so straightforward, because it represents only an idealized situation, not a real one. Potential evaporation is the evaporation from this surface, when saturated and extensive enough to obviate any effect of local advection, under the same meteorological conditions. Due to the feedback effects of evaporation on air characteristics, it does not represent the 'real' evaporation (i.e. the evaporation which could be physically observed in the real world from such an extensive saturated surface in these given meteorological conditions (if this saturated surface were substituted for an unsaturated one previously existing. From a rigorous standpoint, this calculated potential evaporation is not physically observable. Nevertheless, an approximate representation can be given by the evaporation from a limited saturated area, the dimension of which depends on the height of measurement of the air characteristics used as input in the Penman equation. If they are taken at a height

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.

Influence of non-smooth surface on tribological properties of glass fiber-epoxy resin composite sliding against stainless steel under natural seawater lubrication

Science.gov (United States)

Wu, Shaofeng; Gao, Dianrong; Liang, Yingna; Chen, Bo

2015-11-01

With the development of bionics, the bionic non-smooth surfaces are introduced to the field of tribology. Although non-smooth surface has been studied widely, the studies of non-smooth surface under the natural seawater lubrication are still very fewer, especially experimental research. The influences of smooth and non-smooth surface on the frictional properties of the glass fiber-epoxy resin composite (GF/EPR) coupled with stainless steel 316L are investigated under natural seawater lubrication in this paper. The tested non-smooth surfaces include the surfaces with semi-spherical pits, the conical pits, the cone-cylinder combined pits, the cylindrical pits and through holes. The friction and wear tests are performed using a ring-on-disc test rig under 60 N load and 1000 r/min rotational speed. The tests results show that GF/EPR with bionic non-smooth surface has quite lower friction coefficient and better wear resistance than GF/EPR with smooth surface without pits. The average friction coefficient of GF/EPR with semi-spherical pits is 0.088, which shows the largest reduction is approximately 63.18% of GF/EPR with smooth surface. In addition, the wear debris on the worn surfaces of GF/EPR are observed by a confocal scanning laser microscope. It is shown that the primary wear mechanism is the abrasive wear. The research results provide some design parameters for non-smooth surface, and the experiment results can serve as a beneficial supplement to non-smooth surface study.

Improving the contact resistance at low force using gold coated carbon nanotube surfaces

Science.gov (United States)

McBride, J. W.; Yunus, E. M.; Spearing, S. M.

2010-04-01

Investigations to determine the electrical contact performance under repeated cycles at low force conditions for carbon-nanotube (CNT) coated surfaces were performed. The surfaces under investigation consisted of multi-walled CNT synthesized on a silicon substrate and coated with a gold film. These planar surfaces were mounted on the tip of a PZT actuator and contacted with a plated Au hemispherical probe. The dynamic applied force used was 1 mN. The contact resistance (Rc) of these surfaces was investigated with the applied force and with repeated loading cycles performed for stability testing. The surfaces were compared with a reference Au-Au contact under the same experimental conditions. This initial study shows the potential for the application of gold coated CNT surfaces as an interface in low force electrical contact applications.

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)

Preparation of Multifunctional Fe@Au Core-Shell Nanoparticles with Surface Grafting as a Potential Treatment for Magnetic Hyperthermia.

Science.gov (United States)

Chung, Ren-Jei; Shih, Hui-Ting

2014-01-24

Iron core gold shell nanoparticles grafted with Methotrexate (MTX) and indocyanine green (ICG) were synthesized for the first time in this study, and preliminarily evaluated for their potential in magnetic hyperthermia treatment. The core-shell Fe@Au nanoparticles were prepared via the microemulsion process and then grafted with MTX and ICG using hydrolyzed poly(styrene-alt-maleic acid) (PSMA) to obtain core-shell Fe@Au-PSMA-ICG/MTX nanoparticles. MTX is an anti-cancer therapeutic, and ICG is a fluorescent dye. XRD, TEM, FTIR and UV-Vis spectrometry were performed to characterize the nanoparticles. The data indicated that the average size of the nanoparticles was 6.4 ± 09 nm and that the Au coating protected the Fe core from oxidation. MTX and ICG were successfully grafted onto the surface of the nanoparticles. Under exposure to high frequency induction waves, the superparamagnetic nanoparticles elevated the temperature of a solution in a few minutes, which suggested the potential for an application in magnetic hyperthermia treatment. The in vitro studies verified that the nanoparticles were biocompatible; nonetheless, the Fe@Au-PSMA-ICG/MTX nanoparticles killed cancer cells (Hep-G2) via the magnetic hyperthermia mechanism and the release of MTX.

Surface antiferromagnetism and incipient metal-insulator transition in strained manganite films

KAUST Repository

Cossu, Fabrizio; Colizzi, G.; Filippetti, A.; Fiorentini, Vincenzo; Schwingenschlö gl, Udo

2013-01-01

Using first-principles calculations, we show that the (001) surface of the ferromagnet La0.7Sr0.3MnO3 under an epitaxial compressive strain favors antiferromagnetic (AF) order in the surface layers, coexisting with ferromagnetic (FM) bulk order. Surface antiferromagnetism is accompanied by a very marked surface-related spectral pseudogap, signaling an incomplete metal-insulator transition at the surface. The different relaxation and rumpling of the MnO2 and LaO surface planes in the two competing magnetic phases cause distinct work-function changes, which are of potential diagnostic use. The AF phase is recognized as an extreme surface-assisted case of the combination of in-plane AF super-exchange and vertical FM double-exchange couplings that rules magnetism in manganites under in-plane compression.