WorldWideScience

Sample records for underlying potential surface

  1. Near Surface Seismic Reflection Imaging: Great Potential Under Critical Eye

    Science.gov (United States)

    Miller, R. D.; Peterie, S.; Judy, B. E.

    2014-12-01

    Seismic-reflection imaging has long been a mainstay in the oil and gas exploration community with mind boggling advancements in just the last decade, but its application to engineering, environmental, and groundwater problems has not seen the same level of utilization. A great deal of the problem lies in the many assumptions that are valid for deep exploration that are violated in the very complex near surface. Large channel systems with acquisition geometries conducive for both deep and shallow targets are many times assumed to be capable of extending the imaging depth window. In reality, constraints of the source and sensor/recording systems must be considered, where large powerful sources are needed to image exploration depths while low-energy, high-frequency sources are required for the shallow and thin targets in the near surface. Attempts to make one size fit all will result in artifacts that result in bogus images and characterizations in the shallow subsurface.Narrow optimum offsets, highly attenuative materials, extreme velocity variability, wavefield interference, and low signal-to-noise ratios provide an ideal breeding ground for the generation of artifacts on near-surface seismic-reflection data. With the cost of shallow reflection data being so high relative to other geophysical methods and invasive sampling, sometimes a single failure can hinder the growth in the use of the method. The method is extremely powerful and has the potential to provide vast quantities of information critical to understand the distributed hydrogeological and biogeochemical processes that elude borehole investigations. It is imperative that data be acquired in its rawest possible form and be processed with an eye to each operation. Cost savings sometimes result in one-size-fits-all acquisition and automated processing flows. Attention to detail and following signal from origination to characterization is essential.

  2. Homogenization mechanism of the residual surface potential of insulating specimens under electron beam irradiation

    International Nuclear Information System (INIS)

    Li Jingjing; Zhang Haibo; Feng Renjian

    2007-01-01

    A homogenized surface potential is desirable for the observation of a pre-irradiated insulating specimen using a scanning electron microscope because the residual surface potential may affect the imaging properties of the specimen. To homogenize the residual surface potential, the specimen should be subjected to the irradiation of an electron beam with the total electron yield greater than one. The expression of the equilibrium potential is derived based on the charge balance condition in the equilibrium state and the potential value is found to increase mainly with the secondary electron (SE) yield and the most probable emission energy of SEs. Further numerical calculations of SE trajectories show that affected by different surface potentials, SEs leave or return to the specimen surface to change the net charge flux into the specimen. This thereby increases the surface potential below the equilibrium potential and decreases that above the equilibrium potential, homogenizing the surface potential

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

    Science.gov (United States)

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

    2018-01-01

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

  4. Evaluation of interatomic potentials for rainbow scattering under axial channeling at KCl(0 0 1) surface by three-dimensional computer simulations based on binary collision approximation

    Energy Technology Data Exchange (ETDEWEB)

    Takeuchi, Wataru, E-mail: take@sp.ous.ac.jp

    2017-05-01

    The rainbow angles corresponding to prominent peaks in the angular distributions of scattered projectiles with small angle, attributed to rainbow scattering (RS), under axial surface channeling conditions are strongly influenced by the interatomic potentials between projectiles and target atoms. The dependence of rainbow angles on normal energy of projectile energy to the target surface, being experimentally obtained by Specht et al. for RS of He, N, Ne and Ar atoms under 〈1 0 0〉 and 〈1 1 0〉 axial channeling conditions at a KCl(0 0 1) surface with projectile energies of 1–60 keV, was evaluated by the three-dimensional computer simulations using the ACOCT code based on the binary collision approximation with interatomic pair potentials. Good agreement between the ACOCT results using the ZBL pair potential and the individual pair potentials calculated from Hartree-Fock (HF) wave functions and the experimental ones was found for RS of He, N and Ne atoms from the atomic rows along 〈1 0 0〉 direction. For 〈1 1 0〉 direction, the ACOCT results employing the Moliere pair potential with adjustable screening length of O’Connor-Biersack (OB) formula, the ZBL pair potential and the individual HF pair potentials except for Ar → KCl using the OB pair potential are nearly in agreement with the experimental ones.

  5. Evaluation of interatomic potentials for rainbow scattering under axial channeling at KCl(0 0 1) surface by three-dimensional computer simulations based on binary collision approximation

    Science.gov (United States)

    Takeuchi, Wataru

    2017-05-01

    The rainbow angles corresponding to prominent peaks in the angular distributions of scattered projectiles with small angle, attributed to rainbow scattering (RS), under axial surface channeling conditions are strongly influenced by the interatomic potentials between projectiles and target atoms. The dependence of rainbow angles on normal energy of projectile energy to the target surface, being experimentally obtained by Specht et al. for RS of He, N, Ne and Ar atoms under and axial channeling conditions at a KCl(0 0 1) surface with projectile energies of 1-60 keV, was evaluated by the three-dimensional computer simulations using the ACOCT code based on the binary collision approximation with interatomic pair potentials. Good agreement between the ACOCT results using the ZBL pair potential and the individual pair potentials calculated from Hartree-Fock (HF) wave functions and the experimental ones was found for RS of He, N and Ne atoms from the atomic rows along direction. For direction, the ACOCT results employing the Moliere pair potential with adjustable screening length of O'Connor-Biersack (OB) formula, the ZBL pair potential and the individual HF pair potentials except for Ar → KCl using the OB pair potential are nearly in agreement with the experimental ones.

  6. Sustaining dry surfaces under water

    DEFF Research Database (Denmark)

    Jones, Paul R.; Hao, Xiuqing; Cruz-Chu, Eduardo R.

    2015-01-01

    not been investigated, and are critically important to maintain surfaces dry under water.In this work, we identify the critical roughness scale, below which it is possible to sustain the vapor phase of water and/or trapped gases in roughness valleys – thus keeping the immersed surface dry. Theoretical......Rough surfaces immersed under water remain practically dry if the liquid-solid contact is on roughness peaks, while the roughness valleys are filled with gas. Mechanisms that prevent water from invading the valleys are well studied. However, to remain practically dry under water, additional...... mechanisms need consideration. This is because trapped gas (e.g. air) in the roughness valleys can dissolve into the water pool, leading to invasion. Additionally, water vapor can also occupy the roughness valleys of immersed surfaces. If water vapor condenses, that too leads to invasion. These effects have...

  7. In situ visualization and detection of surface potential variation of mono and multilayer MoS2 under different humidities using Kelvin probe force microscopy.

    Science.gov (United States)

    Feng, Yulin; Zhang, Kailiang; Li, Hui; Wang, Fang; Zhou, Baozeng; Fang, Mingxu; Wang, Weichao; Wei, Jun; Wong, H S Philip

    2017-06-30

    The surface potential (SP) variations in mono and multilayer molybdenum disulfide (MoS 2 ) are visualized in situ and detected using Kelvin probe force microscopy (KPFM) in different humidity conditions for the first time. N-type doping, which originates from the SiO 2 substrate, is discovered in the exfoliated MoS 2 and is accompanied by a screening length of five layers. The influence of water, which serves as an environmental gating for MoS 2 , is investigated by controlling the relative humidities (RHs) in the environmental chamber. A monotonic decrease in the SP is observed when the threshold concentration is achieved. This corresponds to the Fermi level variation, which is dominated by different processes. The results also indicate that water adsorption could result in MoS 2 p-type doping and provide compensation that partially counteracts the substrate effect. Under this condition, the interlayer screening effect is influenced because of the water dipole-induced electric field. Density functional theory calculations are performed to determine the band structure variations and the interactions between water molecules and between water molecules and the MoS 2 surface in mono and trilayer MoS 2 under different RHs. The calculations are in excellent agreement with the experimental results. We propose that in situ measurements of the SP using KPFM under different environmental regimes is a noninvasive and effective method to provide real-time visualization and detection of electronic property variations in two-dimensional materials.

  8. 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.

  9. 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.

  10. 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

  11. Potential energy surfaces for chemical reactions

    International Nuclear Information System (INIS)

    Schaefer, H.F. III.

    1976-01-01

    Research into potential energy surfaces for chemical reactions at Lawrence Berkeley Laboratory during 1976 is described. Topics covered include: the fuzzy interface between surface chemistry catalysis and organometallic chemistry; potential energy surfaces for elementary fluorine hydrogen reactions; structure, energetics, and reactivity of carbenes; and the theory of self-consistent electron pairs

  12. Scanning Surface Potential Microscopy of Spore Adhesion on Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Ida [University of Tennessee, Knoxville (UTK); Chung, Eunhyea [Georgia Institute of Technology; Kweon, Hyojin [Georgia Institute of Technology; Yiacoumi, Sotira [Georgia Institute of Technology; Tsouris, Costas [ORNL

    2012-01-01

    The adhesion of spores of Bacillus anthracis - the cause of anthrax and a likely biological threat - to solid surfaces is an important consideration in cleanup after an accidental or deliberate release. However, because of safety concerns, directly studying B. anthracis spores with advanced instrumentation is problematic. As a first step, we are examining the electrostatic potential of Bacillus thuringiensis (Bt), which is a closely related species that is often used as a simulant to study B. anthracis. Scanning surface potential microscopy (SSPM), also known as Kelvin probe force microscopy (KPFM), was used to investigate the influence of relative humidity (RH) on the surface electrostatic potential of Bt that had adhered to silica, mica, or gold substrates. AFM/SSPM side-by-side images were obtained separately in air, at various values of RH, after an aqueous droplet with spores was applied on each surface and allowed to dry before measurements. In the SSPM images, a negative potential on the surface of the spores was observed compared with that of the substrates. The surface potential decreased as the humidity increased. Spores were unable to adhere to a surface with an extremely negative potential, such as mica.

  13. Scanning surface potential microscopy of spore adhesion on surfaces.

    Science.gov (United States)

    Lee, I; Chung, E; Kweon, H; Yiacoumi, S; Tsouris, C

    2012-04-01

    The adhesion of spores of Bacillus anthracis - the cause of anthrax and a likely biological threat - to solid surfaces is an important consideration in cleanup after an accidental or deliberate release. However, because of safety concerns, directly studying B. anthracis spores with advanced instrumentation is problematic. As a first step, we are examining the electrostatic potential of Bacillus thuringiensis (Bt), which is a closely related species that is often used as a simulant to study B. anthracis. Scanning surface potential microscopy (SSPM), also known as Kelvin probe force microscopy (KPFM), was used to investigate the influence of relative humidity (RH) on the surface electrostatic potential of Bt that had adhered to silica, mica, or gold substrates. AFM/SSPM side-by-side images were obtained separately in air, at various values of RH, after an aqueous droplet with spores was applied on each surface and allowed to dry before measurements. In the SSPM images, a negative potential on the surface of the spores was observed compared with that of the substrates. The surface potential decreased as the humidity increased. Spores were unable to adhere to a surface with an extremely negative potential, such as mica. Copyright © 2011 Elsevier B.V. All rights reserved.

  14. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  15. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.; Levin, Eugene

    1993-01-01

    A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

  16. Plasticity under rough surface contact and friction

    NARCIS (Netherlands)

    Sun, F.

    2016-01-01

    The ultimate objective of this work is to gain a better understanding of the plastic behavior of rough metal surfaces under contact loading. Attention in this thesis focuses on the study of single and multiple asperities with micrometer scale dimensions, a scale at which plasticity is known to be

  17. 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...

  18. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  19. Potential energy surface of triplet O4.

    Science.gov (United States)

    Paukku, Yuliya; Varga, Zoltan; Truhlar, Donald G

    2018-03-28

    We present a global ground-state potential energy surface (PES) for the triplet spin state of O 4 that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation in electronically adiabatic spin-conserving O 2 -O 2 collisions. The surface is based on MS-CASPT2/maug-cc-pVTZ electronic structure calculations with scaled external correlation; the active space has 16 electrons in 12 orbitals. The global ground-state potential energy surface was fitted by a many-body approach with an accurate O-O pairwise interaction and a fit of the many-body interaction potential to 10 180 electronic structure data points. The many-body fit is based on permutationally invariant polynomials in terms of bond-order functions of the six interatomic distances; the bond-order functions are mixed exponential-Gaussian functions. The geometries calculated and used for the fit include geometry scans corresponding to dissociative and vibrationally excited diatom-diatom collisions of O 2 , scans corresponding to O 3 interacting with O, additional geometries identified by running trajectories, and geometries along linear synchronous transit paths connecting randomly selected points. The global O 4 PES includes subsurfaces describing the interaction of diatomic molecules with other diatomic molecules or interactions of triatomic molecules and an atom. The interaction of ozone with a ground-state oxygen atom occurs on the triplet O 4 surface, and our surface includes high-energy points with O 3 -O geometries as well as O 2 -O 2 geometries and O 2 -O-O geometries.

  20. Highly stable superhydrophobic surfaces under flow conditions

    Science.gov (United States)

    Lee, Moonchan; Yim, Changyong; Jeon, Sangmin

    2015-01-01

    We synthesized hydrophobic anodic aluminum oxide nanostructures with pore diameters of 35, 50, 65, and 80 nm directly on quartz crystal microresonators, and the stability of the resulting superhydrophobicity was investigated under flow conditions by measuring changes in the resonance frequency and dissipation factor. When the quartz substrates were immersed in water, their hydrophobic surfaces did not wet due to the presence of an air interlayer. The air interlayer was gradually replaced by water over time, which caused decreases in the resonance frequency (i.e., increases in mass) and increases in the dissipation factor (i.e., increases in viscous damping). Although the water contact angles of the nanostructures increased with increasing pore size, the stability of their superhydrophobicity increased with decreasing pore size under both static conditions (without flow) and dynamic conditions (with flow); this increase can be attributed to an increase in the solid surface area that interacts with the air layer above the nanopores as the pore size decreases. Further, the effects of increasing the flow rate on the stability of the superhydrophobicity were quantitatively determined.

  1. 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.

  2. 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.

  3. Methodology for evaluating sliding potential under seismic loading

    International Nuclear Information System (INIS)

    Constantopoulos, I.V.; Guerpinar, A.; Davenport, C.A.; Levadoux, J.N.; Massa, G.

    1981-01-01

    As part of the development of the PEC Nuclear Plant in Italy, a potential sliding problem arose, as the horizontal seismic loads exceeded the resisting frictional forces between the foundation mat of the Edificio Intercapedine and the underlying foundation rock surface, when computed using the conventional 'rigid body' motion considerations. A rigorous approach which accounts for the non-continuous application of seismic excitation forces, as well as for the irregularities in the rock surface, was developed to more realistically evaluate the sliding issue. As a first approach, the intact rock mass and the concrete mat were modeled as linearly elastic finite elements and the interface between the foundation mat and the rock exposure was represented by means of a series of joint elements. A key input to the analysis was the geometry and nature of the interface between rock surface and foundation mat. On the basis of geologic mapping of the discontinuity-controlled rock surface, ranges and probability density functions of apparent dip angle, peak friction angle and frequency of the joints were estimated for the potential sliding of the foundation in the most critical direction. Seven joint configurations were thus developed and analyzed with the finite element approach. The corresponding models represented possible planar cross-sections of the foundation mat and underlying rock. The dynamic lead factor, defined as the ratio of the applied loads to the dynamic forces predicted to occur under SSE conditions, was then determined at the load for which sliding is expected to commence and was found to be greater than 1.5 for all cases. (orig./RW)

  4. Surface deformation during an action potential in pearled cells

    Science.gov (United States)

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

    2017-11-01

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

  5. 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.

  6. Constructing ab initio and empirical potential energy surfaces for water

    International Nuclear Information System (INIS)

    Kain, Jacqueline Sophie

    2001-01-01

    The infrared spectrum of water is possibly one of the most well studied and yet portions of it are still poorly understood. Recently, significant advances have been made in assigning water spectra using variational nuclear calculations. The major factor determining the accuracy of ro-vibrational spectra of water is the accuracy of the underlying Potential Energy Surface. Even the most accurate ab initio Potential Energy Surface does not reproduce the Born-Oppenheimer surface to sufficient accuracy for spectroscopic studies. Furthermore, effects beyond this model such as the adiabatic correction, the relativistic correction and the non-adiabatic correction have to be considered. This thesis includes a discussion on how the relativistic correction was calculated, for the water molecule, from first-order perturbation theory. The relativistic correction improved vibrational stretching motion while making the prediction of the bending modes far worse. For rotational motion the relativistic effect had an increasing effect with increasing Ka. A further alteration to the ab initio calculations is introduced by adjusting the barrier to linearity in the water potential. This alteration to the barrier was considered in order to compensate for the lack of convergence of quantum chemical calculations of the Born-Oppenheimer surface. This barrier attempts to represent the change in the potential from linear to equilibrium. We show the improvements this has on the calculated energy levels by comparison with the HITRAN database. This then led the way to the improved spectroscopic potential presented here in this thesis. This new spectroscopic potential reduces the overall standard deviation significantly for vibrational and rotational energy levels. (author)

  7. Free surface flows under compensated gravity conditions

    CERN Document Server

    Dreyer, Miachel E

    2007-01-01

    This book considers the behavior of fluids in a low-gravity environment with special emphasis on application in PMD (propellant management device) systems . In the compensated gravity environment of a spacecraft, the hydrostatic pressure decreases to very low values depending on the residual acceleration, and surface tension forces become dominant. Consequently, surface tension can be used to transport and position liquids if the residual acceleration and the resulting hydrostatic pressure are small compared to the capillary pressure. One prominent application is the use of PMDs in surface-tension satellite tanks. PMDs must ensure that the tank outlet is covered with liquid whenever outflow is demanded. Furthermore, PMDs are used to ensure expulsion and refilling of tanks for liquids and gases for life support, reactants, and experiment supplies. Since most of the PMD designs are not testable on ground and thus rely on analytical or numerical concepts, this book treats three different flow problems with analy...

  8. The Biosphere Under Potential Paris Outcomes

    Science.gov (United States)

    Ostberg, Sebastian; Boysen, Lena R.; Schaphoff, Sibyll; Lucht, Wolfgang; Gerten, Dieter

    2018-01-01

    Rapid economic and population growth over the last centuries have started to push the Earth out of its Holocene state into the Anthropocene. In this new era, ecosystems across the globe face mounting dual pressure from human land use change (LUC) and climate change (CC). With the Paris Agreement, the international community has committed to holding global warming below 2°C above preindustrial levels, yet current pledges by countries to reduce greenhouse gas emissions appear insufficient to achieve that goal. At the same time, the sustainable development goals strive to reduce inequalities between countries and provide sufficient food, feed, and clean energy to a growing world population likely to reach more than 9 billion by 2050. Here, we present a macro-scale analysis of the projected impacts of both CC and LUC on the terrestrial biosphere over the 21st century using the Representative Concentration Pathways (RCPs) to illustrate possible trajectories following the Paris Agreement. We find that CC may cause major impacts in landscapes covering between 16% and 65% of the global ice-free land surface by the end of the century, depending on the success or failure of achieving the Paris goal. Accounting for LUC impacts in addition, this number increases to 38%-80%. Thus, CC will likely replace LUC as the major driver of ecosystem change unless global warming can be limited to well below 2°C. We also find a substantial risk that impacts of agricultural expansion may offset some of the benefits of ambitious climate protection for ecosystems.

  9. Urban Surfaces and Heat Island Mitigation Potentials

    Energy Technology Data Exchange (ETDEWEB)

    Akbari, Hashem; Akbari, Hashem; Shea Rose, Leanna

    2007-06-14

    Data on materials and surface types that comprise a city, i.e. urban fabric, are needed in order to estimate the effects of light-colored surfaces (roofs and pavements) and urban vegetation (trees, grass, shrubs) on the meteorology and air quality of a city. We discuss the results of a semi-automatic statistical approach used to develop data on surface-type distribution and urban-fabric makeup using aerial color orthophotography, for four metropolitan areas of Chicago, IL, Houston, TX, Sacramento, CA, and Salt Lake City, UT. The digital high resolution (0.3 to 0.5-m) aerial photographs for each of these metropolitan areas covers representative urban areas ranging from 30 km{sup 2} to 52 km{sup 2}. Major land-use types examined included: commercial, residential, industrial, educational, and transportation. On average, for the metropolitan areas studied, vegetation covers about 29-41% of the area, roofs 19-25%, and paved surfaces 29-39%. For the most part, trees shade streets, parking lots, grass, and sidewalks. At ground level, i.e., view from below the tree canopies, vegetation covers about 20-37% of the area, roofs 20-25%, and paved surfaces 29-36%.

  10. Friction behaviors of rough chromium surfaces under starving lubrication conditions

    Science.gov (United States)

    Liu, Derong; Yan, Bo; Shen, Bin; Liu, Lei; Hu, Wenbin

    2018-01-01

    Surface texturing has become an effective method for improving the tribological properties of mechanical components under the oil lubrication. In this study, a rough surface, with the bumps arranged in a random array, was prepared by means of electrodeposition. A post-grinding and polishing processing was employed to fabricate flat areas for tribological tests under conformal contact. Compared with the smooth surfaces, the rough surface improves the load capacity of coatings at high loads. The effects of rough surfaces on friction reduction become more pronounced at higher speeds and lower normal loads due to the transition of lubricant regime from the boundary to mixed lubrication.

  11. Frequency response in surface-potential driven electrohydrodynamics

    DEFF Research Database (Denmark)

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

    2006-01-01

    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...... time of the system. Different surface potentials share the common feature that the resonance frequency is inversely proportional to the characteristic length scale of the surface potential. For the asymptotic frequency dependence above resonance we find a omega(-2) power law for surface potentials...

  12. Bernoulli potential at a superconductor surface

    Czech Academy of Sciences Publication Activity Database

    Lipavský, Pavel; Koláček, Jan; Mareš, Jiří J.; Morawetz, K.

    2001-01-01

    Roč. 65, - (2001), s. 012507-1-012507-3 ISSN 0163-1829 R&D Projects: GA ČR GA202/00/0643; GA ČR GA202/99/0410; GA AV ČR IAA1010806; GA AV ČR IAA1010919 Institutional research plan: CEZ:AV0Z1010914 Keywords : Hall effect * Bernoulli potential Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.070, year: 2001

  13. The electric potential of the lunar surface

    Science.gov (United States)

    Fenner, M. A.; Freeman, J. W., Jr.; Hills, H. K.

    1973-01-01

    Acceleration and detection of the lunar thermal ionosphere in the presence of the lunar electric field yields a value of at least +10 V for the lunar electric potential for solar zenith angles between approximately 20 and 45 deg and in the magnetosheath or solar wind. An enhanced positive ion flux is observed with the ALSEP Suprathermal Ion Detector when a pre-acceleration voltage attains certain values. This enhancement is greater when the moon is in the solar wind as opposed to the magnetosheath.

  14. Lunar electric fields, surface potential and associated plasma sheaths

    Science.gov (United States)

    Freeman, J. W.; Ibrahim, M.

    1975-01-01

    A review is given of studies of the electric-field environment of the moon. Surface electric potentials are reported for the dayside and terminator regions, electron and ion densities in the plasma sheath adjacent to each surface-potential regime are evaluated, and the corresponding Debye lengths are estimated. The electric fields, which are approximated by the surface potential over the Debye length, are shown to be at least three orders of magnitude higher than the pervasive solar-wind electric field and to be confined to within a few tens of meters of the lunar surface.

  15. Green's functions potential fields on surfaces

    CERN Document Server

    Melnikov, Yuri A

    2017-01-01

    This book is comprehensive in its classical mathematical physics presentation, providing the reader with detailed instructions for obtaining Green's functions from scratch. Green's functions is an instrument easily accessible to practitioners who are engaged in design and exploitation of machines and structures in modern engineering practice. To date, there are no books available on the market that are devoted to the Green's function formalism for equations covered in this volume. The reader, with an undergraduate background in applied mathematics, can become an active user of the Green's function approach. For the first time, Green's functions are discussed for a specific class of problems dealing with potential fields induced in thin-wall structures and therefore, the reader will have first-hand access to a novel issue. This Work is accessible to researchers in applied mathematics, mechanics, and relevant disciplines such as engineering, as well as to upper level undergraduates and graduate students.

  16. Surface Potential of Polycrystalline Hematite in Aqueous Medium

    Directory of Open Access Journals (Sweden)

    Tajana Preočanin

    2011-01-01

    Full Text Available The surface potential of polycrystalline hematite in aqueous sodium perchlorate environment as a function of pH was examined. Surface potential of hematite was obtained from measured electrode potential of a nonporous polycrystalline hematite electrode. Acidic solution was titrated with base, and the backward titration with acid was performed. Substantial hysteresis was obtained which enabled location of the point of zero potential and equilibrium values of surface potentials. The theoretical interpretation of the equilibrium data was performed by applying the surface complexation model and the thermodynamic equilibrium constants for the first and the second step of surface protonation was obtained as logK1∘=11.3;logK2∘=2.8.

  17. Surface potential modeling and reconstruction in Kelvin probe force microscopy.

    Science.gov (United States)

    Xu, Jie; Wu, Yangqing; Li, Wei; Xu, Jun

    2017-09-08

    Kelvin probe force microscopy (KPFM) measurement has been extensively applied in metallic, semiconductor and organic electronic or photovoltaic devices, to characterize the local contact potential difference or surface potential of the samples at the nanoscale. Here, a comprehensive modeling of surface potential in KPFM is established, from the well-known single capacitance model to a precise electrodynamic model, considering the long range property of the electrostatic force in KPFM. The limitations and relations of different models are also discussed. Besides, the feedback condition of the KPFM system is reconsidered and modified, showing that the influence of the cantilever has been overestimated by about 20% in previous reports. Afterwards, the surface potential of charged Si-nanocrystals is reconstructed based on the electrodynamic model, and the calculated surface charge density is very consistent with the macroscopic capacitance-voltage (C-V) measurement. A deep understanding and correct reconstruction of surface potential is crucial to the quantitative analysis of KPFM results.

  18. 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

  19. Adsorption of lysozyme on base metal surfaces in the presence of an external electric potential.

    Science.gov (United States)

    Ei Ei, Htwe; Nakama, Yuhi; Tanaka, Hiroshi; Imanaka, Hiroyuki; Ishida, Naoyuki; Imamura, Koreyoshi

    2016-11-01

    The impact of external electric potential on the adsorption of a protein to base metal surfaces was examined. Hen egg white lysozyme (LSZ) and six types of base metal plates (stainless steel SUS316L (St), Ti, Ta, Zr, Cr, or Ni) were used as the protein and adsorption surface, respectively. LSZ was allowed to adsorb on the surface under different conditions (surface potential, pH, electrolyte type and concentration, surface material), which was monitored using an ellipsometer. LSZ adsorption was minimized in the potential range above a certain threshold and, in the surface potential range below the threshold, decreasing the surface potential increased the amount of protein adsorbed. The threshold potential for LSZ adsorption was shifted toward a positive value with increasing pH and was lower for Ta and Zr than for the others. A divalent anion salt (K2SO4) as an electrolyte exhibited the adsorption of LSZ in the positive potential range while a monovalent salt (KCl) did not. A comprehensive consideration of the obtained results suggests that two modes of interactions, namely the electric force by an external electric field and electrostatic interactions with ionized surface hydroxyl groups, act on the LSZ molecules and determine the extent of suppression of LSZ adsorption. All these findings appear to support the view that a base metal surface can be controlled for the affinity to a protein by manipulating the surface electric potential as has been reported on some electrode materials. Copyright © 2016 Elsevier B.V. All rights reserved.

  20. Technologies for surface-treatment and under water cutting

    International Nuclear Information System (INIS)

    Bach, F.W.; Redeker, C.F.; Versemann, R.; Brueggemann, P.

    2003-01-01

    Technologies for processing surfaces and decomposition of installations under water will be presented and compared in their use for dismantling of nuclear facilities. For the removal of surfaces the dry ice- and the dry ice laser blasting process are examined. Experiences in the use of a 1kW Nd:YAG laser for under water cutting of metals are presented. An assisting tool to choose a suitable process for removing coatings and component's surfaces will be developed. The presented work is part of the progress made in a research project consisting of 11 partners: developers, operators and end-users. (orig.)

  1. 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.

  2. 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.

  3. Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes.

    Science.gov (United States)

    Kolb, Brian; Marshall, Paul; Zhao, Bin; Jiang, Bin; Guo, Hua

    2017-04-06

    Representation of multidimensional global potential energy surfaces suitable for spectral and dynamical calculations from high-level ab initio calculations remains a challenge. Here, we present a detailed study on constructing potential energy surfaces using a machine learning method, namely, Gaussian process regression. Tests for the 3 A″ state of SH 2 , which facilitates the SH + H ↔ S( 3 P) + H 2 abstraction reaction and the SH + H' ↔ SH' + H exchange reaction, suggest that the Gaussian process is capable of providing a reasonable potential energy surface with a small number (∼1 × 10 2 ) of ab initio points, but it needs substantially more points (∼1 × 10 3 ) to converge reaction probabilities. The implications of these observations for construction of potential energy surfaces are discussed.

  4. Ab initio adiabatic and quasidiabatic potential energy surfaces of H ...

    Indian Academy of Sciences (India)

    s12039-015-1022-8. Ab initio adiabatic and quasidiabatic potential energy surfaces of H. ++. CN system. BHARGAVA ANUSURI and SANJAY KUMAR. ∗. Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036, India.

  5. 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

  6. 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 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 with our laboratory data. These results will be useful in spectral libraries for characterizing Martian remote sensed data.

  7. 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)

  8. 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

  9. 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

  10. Testing of newly developed functional surfaces under pure sliding conditions

    DEFF Research Database (Denmark)

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

    2013-01-01

    -polished counterpart. A number of experiments were carried out at different normal pressures employing for all specimens the same reciprocating movement and the same lubrication. The measured friction forces were plotted against the incremental normal pressure, and the friction coefficients were calculated....... 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...... 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...

  11. 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.

  12. Ab initio Potential Energy Surface for H-H2

    Science.gov (United States)

    Partridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

    1993-01-01

    Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

  13. Surface modification on PMMA : PVDF polyblend: hardening under ...

    Indian Academy of Sciences (India)

    Unknown

    bility of PMMA: PVDF has been reported (Nishi and. Wang 1975; Paul and Altamirano 1975). The present paper reports the study on the surface modification of. PMMA: PVDF blend system under chemical environment of some organic liquids. The tool used for detection is. Vickers microhardness technique. This technique is ...

  14. Surface modification on PMMA : PVDF polyblend: hardening under ...

    Indian Academy of Sciences (India)

    Unknown

    paper reports the study on the surface modification of. PMMA: PVDF blend system under chemical environment of some organic liquids. The tool used for detection is. Vickers microhardness technique. This technique is now being utilized widely for morphological stabilization and plasticization studies of polymers (Gonzalez ...

  15. Intermolecular potential energy surface for CS2 dimer.

    Science.gov (United States)

    Farrokhpour, Hossein; Mombeini, Zainab; Namazian, Mansoor; Coote, Michelle L

    2011-04-15

    A new four-dimensional intermolecular potential energy surface for CS(2) dimer is obtained by ab initio calculation of the interaction energies for a range of configurations and center-of-mass separation distances for the first time. The calculations were performed using the supermolecular approach at the Møller-Plesset second-order perturbation (MP2) level of theory with the augmented correlation consistent basis sets (aug-cc-pVxZ, x = D, T) and corrected for the basis-set superposition error using the full counterpoise correction method. A two-point extrapolation method was used to extrapolate the calculated energy points to the complete basis set limit. The effect of using the higher levels of theory, quadratic configuration interaction containing single, double, and perturbative triple excitations QCISD(T) and coupled cluster singles, doubles and perturbative triples excitations CCSD(T), on the shape of potential energy surface was investigated. It is shown that the MP2 level of theory apparently performs extremely poorly for describing the intermolecular potential energy surface, overestimating the total energy by a factor of nearly 1.73 in comparison with the QCISD(T) and CCSD(T) values. The value of isotropic dipole-dipole dispersion coefficient (C(6) ) of CS(2) fluid was obtained from the extrapolated MP2 potential energy surface. The MP2 extrapolated energy points were fitted to well-known analytical potential functions using two different methods to represent the potential energy surface analytically. The most stable configuration of the dimer was determined at R = 6.23 au, α = 90°, β = 90°, and γ = 90°, with a well depth of 3.980 kcal mol(-1) at the MP2 level of theory. Finally, the calculated second virial coefficients were compared with experimental values to test the quality of the presented potential energy surface. Copyright © 2010 Wiley Periodicals, Inc.

  16. Velocity profiles and surface roughness under breaking waves

    Science.gov (United States)

    Craig, Peter D.

    1996-01-01

    Recent measurements under wave-breaking conditions in the ocean, lakes, and tanks reveal a layer immediately below the surface in which dissipation decays as depth to the power -2 to -4 and downwind velocities are approximately linear with depth. This behavior is consistent with predictions of a conventional, one-dimensional, level 2.5 turbulence closure model, in which the influence of breaking waves is parameterized as a surface source of turbulent kinetic energy. The model provides an analytic solution which describes the near-surface power law behavior and the deeper transition to the "law of the wall." The mixing length imposed in the model increases linearly away from a minimum value, the roughness length, at the surface. The surface roughness emerges as an important scaling factor in the wave-enhanced layer but is the major unknown in the formulation. Measurements in the wave-affected layer are still rare, but one exceptional set, both in terms of its accuracy and proximity to the surface, is that collected by Cheung and Street [1988] in the Stanford wind tunnel. Their velocity profiles first confirm the accuracy of the model, and, second, allow estimation, via a best fit procedure, of roughness lengths at five different wind speeds. Conclusions are tentative but indicate that the roughness length increases with wind speed and appears to take a value of approximately one sixth the dominant surface wavelength. A more traditional wall-layer model, which ignores the flux of turbulent kinetic energy, will also accurately reproduce the measured velocity profiles. In this case, enhanced surface turbulence is forced on the model by the assumption of a large surface roughness, three times that required by the full model. However, the wall-layer model cannot predict the enhanced dissipation near the surface.

  17. The Contribution of Surface Potential to Diverse Problems in Electrostatics

    Science.gov (United States)

    Horenstein, M.

    2015-10-01

    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.

  18. 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)

  19. 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)

  20. 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.

  1. 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

  2. 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.

  3. 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 double......-phosgene surfaces were found to have absolute minima of -72.1, -140.4, and -326.6 cm -1 at distances between the rare-gas atom and the phosgene center of mass of 3.184, 3.254, and 3.516 Å, respectively. The potentials were further used in the evaluation of rovibrational states and the rotational constants...

  4. 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.

  5. 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.

  6. Effective medium potentials for molecule-surface interactions: H2 on Cu and Ni surfaces

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet

    1989-01-01

    outside metal surfaces and the applicability is illustrated for H2 adsorbing on various Cu and Ni surfaces. Although very approximate, the calculated potentials seem to include a number of features observed experimentally: Ni is more active in dissociating H2 than Cu, and open surfaces are more active...... than close-packed ones. Moreover, the method is simple enough that one can contemplate studying variations in dissociation pathways over the surface unit cell. For the Cu surfaces these variations are substantial accounting for at least part of the variation of the sticking coefficient with the kinetic...

  7. 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.

  8. Nodulation potential of four Trifolium repens cultivars under field ...

    African Journals Online (AJOL)

    Four Trifolium repens (white clover) cultivars were evaluated under field conditions to determine the potential of these cultivars to sucessfully develop Rhizobium-associated root nodules. Nodulation of T. repens is often poor, because of suboptimal environmental conditions or absence of host-specific rhizobia. The cultivars ...

  9. Resonant Absorption of Surface Sausage and Surface Kink Modes under Photospheric Conditions

    Science.gov (United States)

    Yu, Dae Jung; Van Doorsselaere, Tom; Goossens, Marcel

    2017-11-01

    We study the effect of resonant absorption of surface sausage and surface kink modes under photospheric conditions where the slow surface sausage modes undergo resonant damping in the slow continuum and the surface kink modes in the slow and Alfvén continua at the transitional layers. We use recently derived analytical formulas to obtain the damping rate (time). By considering linear density and linear pressure profiles for the transitional layers, we show that resonant absorption in the slow continuum could be an efficient mechanism for the wave damping of the slow surface sausage and slow surface kink modes while the damping rate of the slow surface kink mode in the Alfvén continuum is weak. It is also found that the resonant damping of the fast surface kink mode is much stronger than that of the slow surface kink mode, showing a similar efficiency as under coronal conditions. It is worth noting that the slow body sausage and kink modes can also resonantly damp in the slow continuum for those linear profiles.

  10. Surface potential of the water liquid-vapor interface

    Science.gov (United States)

    Wilson, Michael A.; Pohorille, Andrew; Pratt, Lawrence R.

    1988-01-01

    An analysis of an extended molecular dynamics calculation of the surface potential (SP) of the water liquid-vapor interface is presented. The SP predicted by the TIP4P model is -(130 + or - 50) mV. This value is of reasonable magnitude but of opposite sign to the expectations based on laboratory experiments. The electrostatic potential shows a nonmonotonic variation with depth into the liquid.

  11. Surface Hardness of Resin Cement Polymerized under Different Ceramic Materials

    OpenAIRE

    Kesrak, Pimmada; Leevailoj, Chalermpol

    2012-01-01

    Objectives. To evaluate the surface hardness of two light-cured resin cements polymerized under different ceramic discs. Methods. 40 experimental groups of 2 light-cured resin cement specimens (Variolink Veneer and NX3) were prepared and polymerized under 5 different ceramic discs (IPS e.max Press HT, LT, MO, HO, and Cercon) of 4 thicknesses (0.5, 1.0, 1.5, and 2.0 mm), Those directly activated of both resin cements were used as control. After light activation and 3 7 ∘ C storage in an incuba...

  12. 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

  13. 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...

  14. Agronomic potential of some agricultural wastes as surface mulches ...

    African Journals Online (AJOL)

    Studies were carried out at the Teaching and Research Farm of the University of Cape Coast, in the minor seasons of 1992 and 1993, to assess the agronomic potential of some common agricultural wastes as surface mulches in terms of weed control, nematode population in soil, root-knot incidence and growth and yield of ...

  15. 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.

  16. Can atom-surface potential measurements test atomic structure models?

    Science.gov (United States)

    Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D

    2011-06-30

    van der Waals (vdW) atom-surface potentials can be excellent benchmarks for atomic structure calculations. This is especially true if measurements are made with two different types of atoms interacting with the same surface sample. Here we show theoretically how ratios of vdW potential strengths (e.g., C₃(K)/C₃(Na)) depend sensitively on the properties of each atom, yet these ratios are relatively insensitive to properties of the surface. We discuss how C₃ ratios depend on atomic core electrons by using a two-oscillator model to represent the contribution from atomic valence electrons and core electrons separately. We explain why certain pairs of atoms are preferable to study for future experimental tests of atomic structure calculations. A well chosen pair of atoms (e.g., K and Na) will have a C₃ ratio that is insensitive to the permittivity of the surface, whereas a poorly chosen pair (e.g., K and He) will have a ratio of C₃ values that depends more strongly on the permittivity of the surface.

  17. Influence of Surface Energy Effects on Elastic Fields of a Layered Elastic Medium under Surface Loading

    Directory of Open Access Journals (Sweden)

    Supakorn Tirapat

    2017-01-01

    Full Text Available This paper presents the analysis of a layered elastic half space under the action of axisymmetric surface loading and the influence of the surface energy effects. The boundary value problems for the bulk and the surface are formulated based on classical linear elasticity and a complete Gurtin-Murdoch constitutive relation. An analytical technique using Love’s representation and the Hankel integral transform is employed to derive an integral-form solution for both displacement and stress fields. An efficient numerical quadrature is then applied to accurately evaluate all involved integrals. Selected numerical results are presented to portray the influence of various parameters on elastic fields. Numerical results indicate that the surface stress displays a significant influence on both displacement and stress fields. It is also found that the layered half space becomes stiffer with the presence of surface stresses. In addition, unlike the classical elasticity solution, size-dependent behavior of elastic fields is noted. The present analytical solutions provide fundamental understanding of the influence of surface energy on layered elastic materials. It can also be used as a benchmark solution for the development of numerical techniques such as FEM and BEM, for analysis of more complex problems involving a layered medium under the influence of surface energy effects.

  18. 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.

  19. 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.

  20. Three-dimensional potential energy surface of Ar–CO

    Energy Technology Data Exchange (ETDEWEB)

    Sumiyoshi, Yoshihiro, E-mail: y-sumiyoshi@gunma-u.ac.jp [Division of Pure and Applied Science, Graduate School of Science and Technology, Gunma University, 4-2 Aramaki, Maebashi, Gunma 371-8510 (Japan); Endo, Yasuki [Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)

    2015-01-14

    A three-dimensional intermolecular potential energy surface of the Ar–CO complex has been determined by fitting most of the previously reported spectroscopic data, where observed transition frequencies by microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy were reproduced simultaneously within their experimental accuracies. A free rotor model Hamiltonian considering all the freedom of motions for an atom-diatom system was applied to calculate vibration-rotation energies. A three-dimensional potential energy surface obtained by ab initio calculations at the CCSD(T)-F12b/aug-cc-pV5Z level of theory was parameterized by a model function consisting of 46 parameters. They were used as initial values for the least-squares analysis of the experimental data. A total of 20 parameters were optimized to reproduce all the spectroscopic data.

  1. 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.

  2. 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.

  3. Reconstruction of MODIS daily land surface temperature under clouds

    Science.gov (United States)

    Sun, L.; Gao, F.; Chen, Z.; Song, L.; Xie, D.

    2015-12-01

    Land surface temperature (LST), generally defined as the skin temperature of the Earth's surface, controls the process of evapotranspiration, surface energy balance, soil moisture change and climate change. Moderate Resolution Imaging Spectrometer (MODIS) is equipped with 1km resolution thermal sensor andcapable of observing the earth surface at least once per day.Thermal infrared bands cannot penetrate cloud, which means we cannot get consistency drought monitoring condition at one area. However, the cloudy-sky conditions represent more than half of the actual day-to-day weather around the global. In this study, we developed an LST filled model based on the assumption that under good weather condition, LST difference between two nearby pixels are similar among the closest 8 days. We used all the valid pixels covered by a 9*9 window to reconstruct the gap LST. Each valid pixel is assigned a weight which is determined by the spatial distance and the spectral similarity. This model is applied in the Middle-East of China including Gansu, Ningxia, Shaanxi province. The terrain is complicated in this area including plain and hill. The MODIS daily LST product (MOD11A3) from 2000 to 2004 is tested. Almost all the gap pixels are filled, and the terrain information is reconstructed well and smoothly. We masked two areas in order to validate the model, one located in the plain, another located in the hill. The correlation coefficient is greater than 0.8, even up to 0.92 in a few days. We also used ground measured day maximum and mean surface temperature to valid our model. Although both the temporal and spatial scale are different between ground measured temperature and MODIS LST, they agreed well in all the stations. This LST filled model is operational because it only needs LST and reflectance, and does not need other auxiliary information such as climate factors. We will apply this model to more regions in the future.

  4. Materials surface damage and modification under high power plasma exposures

    Science.gov (United States)

    Garkusha, I.; Makhlaj, V.; Byrka, O.; Taran, V.; Voitsenya, V.; Malykhin, S.; Herashchenko, S.; Surovitskiy, S.; Nowakowska-Langier, K.; Sadowski, M. J.; Skladnik-Sadowska, E.; Terentyev, D.

    2018-01-01

    Influence of powerful plasma impacts on several materials used for the construction of energy systems, i.e. different grades of steels as well as tungsten coatings, has been discussed. Irradiations of these materials with hydrogen and helium plasma streams have been performed in several high-current-pulse and quasi-stationary plasma accelerators which provided the variation of a power load upon the exposed surface as well as changes of the particle flux in wide ranges: the energy flux density in the range of 1-25 MJ/m2, particle flux - up to 1026-1029 ion/m2s, the plasma stream velocity - up to about 500 km/s, and the pulse duration in the range of 1-250 μs. A response of the investigated materials to extreme plasma loads, which are relevant to transient events in fusion reactors, is briefly discussed. It is demonstrated that a broad combination of mechanisms of powerful plasma interactions with various materials includes not only a surface damage caused by different erosion mechanisms, but under certain conditions it may also result in a significant improvement of material properties in the near-surface surface layer of several tens-μm in thickness. Some improvement of the structure and substructure of such a layer may be caused by the high-speed quenching, the shock wave formation and material alloying with plasma- and coating-species. The creation of unique surface structures and a considerable improvement of physical and mechanical properties of different materials can be achieved by the pulsed plasma alloying, i.e. pre-deposited coating modifications and mixing caused by the impacting plasma streams.

  5. In vitro studies on the cytotoxic potential of surface sealants.

    Science.gov (United States)

    Zingler, S; Matthei, B; Kohl, A; Saure, D; Ludwig, B; Diercke, K; Lux, C J; Erber, R

    2015-01-01

    The objective of this in vitro study was an initial screening of the cytotoxic potential of widely used smooth enamel surface sealants. A total of 20 products were allocated to four groups based on their chemical composition: (1) filled resin-based sealants, (2) unfilled resin-based sealants, (3) a resin-modified, glass ionomer-based sealant, and (4) silicone-based sealants. All materials were applied to human enamel slices both in accordance with manufacturers' instructions and in additional experiments applying 50% undercuring and 50% overcuring. An agar overlay assay was then used to test the specimens following ISO 10933. The cytotoxic potential of each material was interpreted based on a reaction index that summarized the decolorization and lysis scores obtained. The cytotoxic potential decreased as follows: unfilled resin-based sealants > filled resin-based sealants > resin-modified, glass ionomer-based sealant > silicone-based sealants. In 75% of the resin-based products, deliberate undercuring was associated with more extensive decolorization zones, leading to higher rates of cytotoxic potential in two of those products. Overcuring, by contrast, was associated with a tendency for smaller decolorization zones in 50% of the resin-based products. Surface sealants derived from resin monomers exhibited cytotoxic potential in the agar overlay assay. There is also evidence of a possible association with curing, as undercuring can increase the cytotoxic potential, whereas normal curing (as per manufacturers' instructions) or overcuring may help minimize such effects. More research into the biological implications of these materials is needed, especially with regard to their potential impact on the adjacent gingiva.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.

    Science.gov (United States)

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.

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

    Science.gov (United States)

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

    2018-01-01

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

  13. Changes of Surface Electric Potential of Bones Depending on Their Age

    OpenAIRE

    Freimanis, E; Dehtjars, J; Vendiņa, V

    2014-01-01

    The aim of this research was to determine how surface electric potential of bones changes with their age and how it correlates with mechanical properties of bones. Surface electric potential was measured in 6 cross-sectional zones of the tibia. Changes of bones surface electric potential with age were determined and correlations between surface electric potential and mechanical properties were derived.

  14. Predicting hydrocarbon potential of an earth formation underlying water

    International Nuclear Information System (INIS)

    Damaison, G.J.; Kaplan, I.R.

    1981-01-01

    A method for the on-site collection and examination of small concentrations of a carbonaceous gas, e.g. methane, dissolved in a body of water overlying an earth formation to predict hydrocarbon potential of the earth formation under the body of water, the formation being a source of carbonaceous gas, comprises at a known geographic location sampling the water at a selected flow rate and at a selected depth; continuously vacuum separating the water into liquid and gas phases; separating a selected carbonaceous gas from interfering gas species in the presence of an air carrier vented to atmosphere at a known flow rate; and quantitatively oxidizing the selected gas and then cryogenically trapping an oxidant thereof in the presence of said air carrier to provide for an accurate isotopic examination. (author)

  15. An Ab Initio Based Potential Energy Surface for Water

    Science.gov (United States)

    Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

    1996-01-01

    We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

  16. 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.

  17. Electronic Properties of Low-Dimensional Materials Under Periodic Potential

    Science.gov (United States)

    Jamei, Mehdi

    In the quest for the further miniaturization of electronic devices, numerous fabrication techniques have been developed. The semiconductor industry has been able to manifest miniaturization in highly complex and ultra low-power integrated circuits and devices, transforming almost every aspect of our lives. However, we may have come very close to the end of this trend. While advanced machines and techniques may be able to overcome technological barriers, theoretical and fundamental barriers are inherent to the top-down miniaturization approach and cannot be circumvented. As a result, the need for novel and natural alternatives to replace old materials is valued now more than ever. Fortunately, there exists a large group of materials that essentially has low-dimensional (quasi-one- or quasi-two-dimensional) structures. Graphene, a two-dimensional form of carbon, which has attracted a lot of attention in recent years, is a perfect example of a prime material from this group. Niobium tri-selenide (NbSe3), from a family of trichalcogenides, has a highly anisotropic structure and electrical conductivity. At sufficiently low temperatures, NbSe3 also exhibits two independent "sliding charge density waves"-- an exciting phenomenon, which could be altered by changing the overall size of the material. In NbSe3 (and Blue Bronze K0.3MoO3 which has a similar structure and electrical behavior), the effect of a periodic potential could be seen in creating a charge density wave (CDW) that is incommensurate to the underlying lattice. The required periodic potential is provided by the crystal ions when ordered in a particular way. The consequence is a peculiar non-linear conductivity behavior, as well as a unique narrow-band noise spectrum. Theoretical and experimental studies have concluded that the dynamic properties of resulting CDW are directly related to the crystal impurity density, and other pinning potentials. Therefore, reducing the overall size of the crystal could

  18. 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.

  19. CO dimer: new potential energy surface and rovibrational calculations.

    Science.gov (United States)

    Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker

    2013-08-15

    The spectrum of CO dimer was investigated by solving the rovibrational Schrödinger equation on a new potential energy surface constructed from coupled-cluster ab initio points. The Schrödinger equation was solved with a Lanczos algorithm. Several 4D (rigid monomer) global ab initio potential energy surfaces (PESs) were made using a previously reported interpolating moving least-squares (IMLS) fitting procedure specialized to describe the interaction of two linear fragments. The potential has two nonpolar minima giving rise to a complicated set of energy level stacks, which are very sensitive to the shapes and relative depths of the two wells. Although the CO dimer has defied previous attempts at an accurate purely ab initio description our best surface yields results in good agreement with experiment. Root-mean-square (rms) fitting errors of less than 0.1 cm(-1) were obtained for each of the fits using 2226 ab initio data at different levels. This allowed direct assessment of the quality of various levels of ab initio theory for prediction of spectra. Our tests indicate that standard CCSD(T) is slow to converge the interaction energy even when sextuple zeta bases as large as ACV6Z are used. The explicitly correlated CCSD(T)-F12b method was found to recover significantly more correlation energy (from singles and doubles) at the CBS limit. Correlation of the core-electrons was found to be important for this system. The best PES was obtained by extrapolation of calculations at the CCSD(T)(AE)-F12b/CVnZ-F12 (n = 3,4) levels. The calculated energy levels were compared to 105 J ≤ 10 levels from experiment. The rms error for 68 levels with J ≤ 6 is only 0.29 cm(-1). The calculated energy levels were assigned stack labels using several tools. New stacks were found. One of them, stack y1, has an energy lower than many previously known stacks and may be observable.

  20. Surface potential at the hematite (001) crystal plane in aqueous environments and the effects of prolonged aging in water

    Science.gov (United States)

    Lützenkirchen, Johannes; Preočanin, Tajana; Stipić, Filip; Heberling, Frank; Rosenqvist, Jörgen; Kallay, Nikola

    2013-11-01

    The surface potentials of a (0 0 1) terminated hematite crystal that was annealed at high-temperature were measured as a function of pH by means of the corresponding single crystal electrode. The surface potential at a given pH did not depend on the electrolyte concentration, and was found to exhibit an inflection point. The shape of the function is in phenomenological agreement with the presence of two distinct surface terminations (O and Fe) that have been previously reported for this surface. Aging of the annealed hematite surface, in aqueous electrolyte medium over 2 weeks, leads to a drastic change in the surface potential pH curve. The surface potential becomes that of the ideal O termination. While the O termination data can be modeled using the MUSIC approach, the initial sample that is expected to correspond to the two-domain surface with O and Fe terminations cannot be described within the MUSIC approach based on previously published surface diffraction data. However, the experimental data fall between the O and Fe termination limiting cases when the point of zero potential is placed at the inflection point. The fact that a surface with the two terminations cannot be modeled may be attributed to various issues, three of which are discussed: (i) the general difficulty to average the potential arising from both terminations, which furthermore are short-circuited via the crystal, (ii) the difficulty of treating patchwise heterogeneous surfaces in surface complexation models, and (iii) the incapability of surface complexation models in their present form to describe potential gradients within the solid. Conclusively, we interpret our results as a transformation from a bi-domain surface, to a single domain surface over time under conditions where bulk hematite solubility is low. Accordingly, the oxygen terminated domain should be the more stable one at this single crystal surface at our experimental conditions.

  1. 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.

  2. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  3. Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

    Directory of Open Access Journals (Sweden)

    Satoshi Maeda

    2012-01-01

    Full Text Available In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.

  4. Improved DFT Potential Energy Surfaces via Improved Densities.

    Science.gov (United States)

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

    2015-10-01

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

  5. Determination of electrostatic potential distribution by atomic force microscopy (AFM) on model silica and alumina surfaces in aqueous electrolyte solutions

    International Nuclear Information System (INIS)

    Yelken, Gulnihal Ozek; Polat, Mehmet

    2014-01-01

    Graphical abstract: - Highlights: • Atomic force microscopy was employed to quantitatively determine the surface potential on silica and alumina surfaces immersed in aqueous electrolyte solutions at various pH values using the DLVO theory. • Potential distributions could be presented in the form of a potential map by repeating the procedure on multiple locations on these surfaces. • The average potential of the distributions agreed very well with the surface potentials measured by electrophoretic techniques. • Several experimental procedures required to achieve the very sensitive force measurements were outlined and demonstrated. - Abstract: AFM was employed as a physicochemical probe to determine the electrostatic potential distribution quantitatively on selected ideal oxide surfaces (quartz 0 0 0 1 and sapphire 0 0 0 1) in aqueous media. The force of interaction between a silicon nitride tip and the oxide surface was measured at a given point under well-defined solution conditions. Relevant theories were used to isolate the electrostatic component from the total force of interaction which was then employed to estimate the surface potential at that point. Repeating the procedure on selected locations generated a potential map of the surface. Comparison of these potentials with those obtained from independent electrokinetic measurements confirmed the validity of the approach

  6. Influences of surface hydrophilicity on frost formation on a vertical cold plate under natural convection conditions

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Zhongliang; Zhang, Xinghua; Wang, Hongyan; Meng, Sheng; Cheng, Shuiyuan [Key Laboratory of Enhanced Heat Transfer and Energy Conservation, Ministry of Education and Key Laboratory of Heat Transfer and Energy Conversion, Beijing Education Commission, College of Environmental and Energy Engineering, Beijing University of Technology, Pingleyuan 100, Beijing 100022 (China)

    2007-07-15

    Surface hydrophilicity has a strong influence on frost nucleation according to phase transition theory. To study this effect, a close observation of frost formation and deposition processes on a vertical plate was made under free convection conditions. The formation and shape variation of frost crystals during the initial period are described and the frost thickness variation with time on both hydrophobic and plain copper cold surfaces are presented. The various influencing factors are discussed in depth. The mechanism of surface hydrophilicity influence on frost formation was analyzed theoretically. This revealed that increasing the contact angle can increase the potential barrier and restrain crystal nucleation and growth and thus frost deposition. The experimental results show that the initial water drops formed on a hydrophobic surface are smaller and remain in the liquid state for a longer time compared with ones formed on a plain copper surface. It is also observed that the frost layer deposited on a hydrophobic surface is loose and weak. Though the hydrophobic surface can retard frost formation to a certain extent and causes a looser frost layer, our experimental results show that it does not depress the growth of the frost layer. (author)

  7. Plasma-surface interactions under high heat and particle fluxes

    NARCIS (Netherlands)

    De Temmerman, G.; Bystrov, K.; Liu, F.; Liu, W.; Morgan, T.; Tanyeli, I.; van den Berg, M.; Xu, H.; Zielinski, J.

    2013-01-01

    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

  8. Surface modification on PMMA: PVDF polyblend: hardening under ...

    Indian Academy of Sciences (India)

    The influence of chemical environment on polymers include the surface alteration as well as other deep modifications in surface layers. The surface hardening, as an effect of organic liquids on poly(methyl methacrylate): poly(vinylidene fluoride) (PMMA: PVDF), which is one of the few known miscible blends, has been ...

  9. Potential Mechanisms Underlying Centralized Pain and Emerging Therapeutic Interventions

    Directory of Open Access Journals (Sweden)

    Olivia C. Eller-Smith

    2018-02-01

    Full Text Available Centralized pain syndromes are associated with changes within the central nervous system that amplify peripheral input and/or generate the perception of pain in the absence of a noxious stimulus. Examples of idiopathic functional disorders that are often categorized as centralized pain syndromes include fibromyalgia, chronic pelvic pain syndromes, migraine, and temporomandibular disorder. Patients often suffer from widespread pain, associated with more than one specific syndrome, and report fatigue, mood and sleep disturbances, and poor quality of life. The high degree of symptom comorbidity and a lack of definitive underlying etiology make these syndromes notoriously difficult to treat. The main purpose of this review article is to discuss potential mechanisms of centrally-driven pain amplification and how they may contribute to increased comorbidity, poorer pain outcomes, and decreased quality of life in patients diagnosed with centralized pain syndromes, as well as discuss emerging non-pharmacological therapies that improve symptomology associated with these syndromes. Abnormal regulation and output of the hypothalamic-pituitary-adrenal (HPA axis is commonly associated with centralized pain disorders. The HPA axis is the primary stress response system and its activation results in downstream production of cortisol and a dampening of the immune response. Patients with centralized pain syndromes often present with hyper- or hypocortisolism and evidence of altered downstream signaling from the HPA axis including increased Mast cell (MC infiltration and activation, which can lead to sensitization of nearby nociceptive afferents. Increased peripheral input via nociceptor activation can lead to “hyperalgesic priming” and/or “wind-up” and eventually to central sensitization through long term potentiation in the central nervous system. Other evidence of central modifications has been observed through brain imaging studies of functional

  10. Shallow groundwater effect on land surface temperature and surface energy balance under bare soil conditions: modeling and description

    Directory of Open Access Journals (Sweden)

    F. Alkhaier

    2012-07-01

    Full Text Available Understanding when and how groundwater affects surface temperature and energy fluxes is significant for utilizing remote sensing in groundwater studies and for integrating aquifers within land surface models. To investigate the shallow groundwater effect under bare soil conditions, we numerically exposed two soil profiles to identical metrological forcing. One of the profiles had shallow groundwater. The different responses that the two profiles manifested were inspected regarding soil moisture, temperature and energy balance at the land surface. The findings showed that the two profiles differed in three aspects: the absorbed and emitted amounts of energy, the portioning out of the available energy and the heat fluency in the soil. We concluded that due to their lower albedo, shallow groundwater areas reflect less shortwave radiation and consequently get a higher magnitude of net radiation. When potential evaporation demand is sufficiently high, a large portion of the energy received by these areas is consumed for evaporation. This increases the latent heat flux and reduces the energy that could have heated the soil. Consequently, lower magnitudes of both sensible and ground heat fluxes are caused to occur. The higher soil thermal conductivity in shallow groundwater areas facilitates heat transfer between the top soil and the subsurface, i.e. soil subsurface is more thermally connected to the atmosphere. For the reliability of remote sensors in detecting shallow groundwater effect, it was concluded that this effect can be sufficiently clear to be detected if at least one of the following conditions occurs: high potential evaporation and high contrast between day and night temperatures. Under these conditions, most day and night hours are suitable for shallow groundwater depth detection.

  11. Divergent surface and total soil moisture projections under global warming

    Science.gov (United States)

    Berg, Alexis; Sheffield, Justin; Milly, Paul C.D.

    2017-01-01

    Land aridity has been projected to increase with global warming. Such projections are mostly based on off-line aridity and drought metrics applied to climate model outputs but also are supported by climate-model projections of decreased surface soil moisture. Here we comprehensively analyze soil moisture projections from the Coupled Model Intercomparison Project phase 5, including surface, total, and layer-by-layer soil moisture. We identify a robust vertical gradient of projected mean soil moisture changes, with more negative changes near the surface. Some regions of the northern middle to high latitudes exhibit negative annual surface changes but positive total changes. We interpret this behavior in the context of seasonal changes in the surface water budget. This vertical pattern implies that the extensive drying predicted by off-line drought metrics, while consistent with the projected decline in surface soil moisture, will tend to overestimate (negatively) changes in total soil water availability.

  12. Surface properties and microporosity of polyhydroxybutyrate under scanning electron microscopy

    International Nuclear Information System (INIS)

    Raouf, A.A.; Samsudin, A.R.; Samian, R.; Akool, K.; Abdullah, N.

    2004-01-01

    This study was designed to investigate the surface properties especially surface porosity of polyhydroxybutyrate (PHB) using scanning electron microscopy. PHB granules were sprinkled on the double-sided sticky tape attached on a SEM aluminium stub and sputtered with gold (10nm thickness) in a Polaron SC515 Coater, following which the samples were placed into the SEM specimen chamber for viewing and recording. Scanning electron micrographs with different magnification of PHB surface revealed multiple pores with different sizes. (Author)

  13. Study on Surface Permeability of Concrete under Immersion

    OpenAIRE

    Liu, Jun; Xing, Feng; Dong, Biqin; Ma, Hongyan; Pan, Dong

    2014-01-01

    In this paper, concrete specimens are immersed in ultrapure water, to study the evolutions of surface permeability, pore structure and paste microstructure following the prolonging of immersion period. According to the results, after 30-day immersion, the surface permeability of concrete becomes higher as compared with the value before immersion. However, further immersion makes the surface permeability decrease, so that the value measured after 150-day immersion is only half that measured af...

  14. Light induced modulation instability of surfaces under intense illumination

    KAUST Repository

    Burlakov, V. M.

    2013-12-17

    We show that a flat surface of a polymer in rubber state illuminated with intense electromagnetic radiation is unstable with respect to periodic modulation. Initial periodic perturbation is amplified due to periodic thermal expansion of the material heated by radiation. Periodic heating is due to focusing-defocusing effects caused by the initial surface modulation. The surface modulation has a period longer than the excitation wavelength and does not require coherent light source. Therefore, it is not related to the well-known laser induced periodic structures on polymer surfaces but may contribute to their formation and to other phenomena of light-matter interaction.

  15. Changes in potential intensity and humidity under stratospheric sulphate geoengineering and its impact on tropical storms

    Science.gov (United States)

    Wang, Qin; Moore, John; Ji, Duoying

    2017-04-01

    Variation in tropical cyclone (TC) intensity is driven in part by changes in the distributions of meteorological variables that are known to influence their genesis and intensity under the current climate. Genesis Potential Index (GPI) and ventilation index are combinations of vertical wind shear, relative humidity, midlevel entropy deficit, and absolute vorticity to quantify thermodynamic forcing of TC activity under changed climates and can be calculated from climate model output. Here we use five CMIP5 models running the RCP45 experiment the Geoengineering Model Intercomparison Project (GeoMIP) stratospheric aerosol injection G4 experiment to calculate the two indices over the 2020 to 2069 period. Globally, GPI under G4 is lower than under RCP45, though both they have a slight increasing trend. Spatial patterns in the effectiveness of geoengineering can be expressed in the differences G4-rcp45. These show reductions in TC in all model in the North Atlantic basin, and for the northern Indian Ocean in all except NorESM1-M. In the North Pacific, most models also show relative reductions under G4. Ventilation index results generally coincide with the GPI patterns. Most models project a decrease in the potential intensity and relative humidity but the relative humidity change is less than for potential intensity. Changes in vertical wind shear and vorticity are small with scatter across different models and ocean basins. Thus stratospheric aerosol geoengineering impacts on potential intensity and hence TC intensity are reasonably consistent with statistical forecasts of Tropical North Atlantic hurricane activity driven by sea surface temperatures. However the impacts of geoengineering on other ocean basins are more difficult to assess, and require more complete understanding of their driving parameters under present day climates. Furthermore, the possible effects of stratospheric injection on chemical reactions in the stratosphere, such as ozone, are not well

  16. Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads

    2008-01-01

    is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-photoemission spectroscopy measurements. This comparison shows that the modified Delta SCF method gives results in close agreement with experiment, significantly closer than the comparable methods. For N2 adsorbed on ruthenium (0001) we map out a two-dimensional part of the potential energy surfaces in the ground state...

  17. 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

    2017-04-01

    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.

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

    Science.gov (United States)

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

    2016-12-16

    We investigate the surface potential distribution on a TiO 2 (110)-1 × 1 surface by Kelvin probe force microscopy (KPFM) and atom-dependent bias-distance spectroscopic mapping. The experimental results demonstrate that the local contact potential difference increases on twofold-coordinated oxygen sites, and decreases on OH defects and fivefold-coordinated Ti sites. We propose a qualitative model to explain the origin of the surface potential of TiO 2 (110). We qualitatively calculate the surface potential induced by chemical potential and permanent surface dipole. The calculated results agree with our experimental ones. Therefore, we suggest that the surface potential of TiO 2 (110) is dominated not only by the permanent surface dipole between the tip apex atom and surface, but also by the dipoles induced by the chemical interaction between the tip and sample. The KPFM technique demonstrate the possibility of investigation of the charge transfer phenomenon on TiO 2 surface under gas conditions. It is useful for the elucidation of the mechanism of the catalytic reactions.

  19. An Accurate Potential Energy Surface for H2O

    Science.gov (United States)

    Schwenke, David W.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

  20. Elastic layer under axisymmetric indentation and surface energy effects

    Science.gov (United States)

    Intarit, Pong-in; Senjuntichai, Teerapong; Rungamornrat, Jaroon

    2018-04-01

    In this paper, a continuum-based approach is adopted to investigate the contact problem of an elastic layer with finite thickness and rigid base subjected to axisymmetric indentation with the consideration of surface energy effects. A complete Gurtin-Murdoch surface elasticity is employed to consider the influence of surface stresses. The indentation problem of a rigid frictionless punch with arbitrary axisymmetric profiles is formulated by employing the displacement Green's functions, derived with the aid of Hankel integral transform technique. The problem is solved by assuming the contact pressure distribution in terms of a linear combination of admissible functions and undetermined coefficients. Those coefficients are then obtained by employing a collocation technique and an efficient numerical quadrature scheme. The accuracy of proposed solution technique is verified by comparing with existing solutions for rigid indentation on an elastic half-space. Selected numerical results for the indenters with flat-ended cylindrical and paraboloidal punch profiles are presented to portray the influence of surface energy effects on elastic fields of the finite layer. It is found that the presence of surface stresses renders the layer stiffer, and the size-dependent behavior of elastic fields is observed in the present solutions. In addition, the surface energy effects become more pronounced with smaller contact area; thus, the influence of surface energy cannot be ignored in the analysis of indentation problem especially when the indenter size is very small such as in the case of nanoindentation.

  1. Performance analysis of PV panel under varying surface temperature

    Directory of Open Access Journals (Sweden)

    Kumar Tripathi Abhishek

    2018-01-01

    Full Text Available The surface temperature of PV panel has an adverse impact on its performance. The several electrical parameters of PV panel, such as open circuit voltage, short circuit current, power output and fill factor depends on the surface temperature of PV panel. In the present study, an experimental work was carried out to investigate the influence of PV panel surface temperature on its electrical parameters. The results obtained from this experimental study show a significant reduction in the performance of PV panel with an increase in panel surface temperature. A 5W PV panel experienced a 0.4% decrease in open circuit voltage for every 1°C increase in panel surface temperature. Similarly, there was 0.6% and 0.32% decrease in maximum power output and in fill factor, respectively, for every 1°C increase in panel surface temperature. On the other hand, the short circuit current increases with the increase in surface temperature at the rate of 0.09%/°C.

  2. 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.

  3. Future bio-energy potential under various natural constraints

    International Nuclear Information System (INIS)

    Vuuren, Detlef P. van; Vliet, Jasper van; Stehfest, Elke

    2009-01-01

    Potentials for bio-energy have been estimated earlier on the basis of estimates of potentially available land, excluding certain types of land use or land cover (land required for food production and forests). In this paper, we explore how such estimates may be influenced by other factors such as land degradation, water scarcity and biodiversity concerns. Our analysis indicates that of the original bio-energy potential estimate of 150, 80 EJ occurs in areas classified as from mild to severe land degradation, water stress, or with high biodiversity value. Yield estimates were also found to have a significant impact on potential estimates. A further 12.5% increase in global yields would lead to an increase in bio-energy potential of about 50%. Changes in bio-energy potential are shown to have a direct impact on bio-energy use in the energy model TIMER, although the relevant factor is the bio-energy potential at different cost levels and not the overall potential.

  4. Study on Surface Permeability of Concrete under Immersion.

    Science.gov (United States)

    Liu, Jun; Xing, Feng; Dong, Biqin; Ma, Hongyan; Pan, Dong

    2014-01-28

    In this paper, concrete specimens are immersed in ultrapure water, to study the evolutions of surface permeability, pore structure and paste microstructure following the prolonging of immersion period. According to the results, after 30-day immersion, the surface permeability of concrete becomes higher as compared with the value before immersion. However, further immersion makes the surface permeability decrease, so that the value measured after 150-day immersion is only half that measured after 30-day immersion. The early increase in surface permeability should be mainly attributed to the leaching of calcium hydroxide, while the later decrease to the refinement of pore structure due to hydration. The two effects work simultaneously and compete throughout the immersion period. The proposed mechanisms get support from microscopic measurements and observations.

  5. Potential energy surface for ? dissociation including spin-orbit effects

    Science.gov (United States)

    Siebert, Matthew R.; Aquino, Adelia J. A.; de Jong, Wibe A.; Granucci, Giovanni; Hase, William L.

    2012-10-01

    Previous experiments [J. Phys. Chem. A 116, 2833 (2012)] have studied the dissociation of 1,2-diiodoethane radical cation ( ? ) and found a one-dimensional distribution of translational energy, an odd finding considering most product relative translational energy distributions are two-dimensional. The goal of this study is to obtain an accurate understanding of the potential energy surface (PES) topology for the unimolecular decomposition reaction ? → C2H4I+ + I•. This is done through comparison of many single-reference electronic structure methods, coupled-cluster single-point (energy) calculations, and multi-reference energy calculations used to quantify spin-orbit (SO) coupling effects. We find that the structure of the ? reactant has a substantial effect on the role of the SO coupling on the reaction energy. Both the BHandH and MP2 theories with an ECP/6-31++G** basis set, and without SO coupling corrections, provide accurate models for the reaction energetics. MP2 theory gives an unsymmetric structure with different C-I bond lengths, resulting in a SO energy for ? similar to that for the product I-atom and a negligible SO correction to the reaction energy. In contrast, DFT gives a symmetric structure for ? , similar to that of the neutral C2H4I2 parent, resulting in a substantial SO correction and increasing the reaction energy by 6.0-6.5 kcalmol-1. Also, we find that, for this system, coupled-cluster single-point energy calculations are inaccurate, since a small change in geometry can lead to a large change in energy.

  6. Synaptic metaplasticity underlies tetanic potentiation in Lymnaea: a novel paradigm.

    Directory of Open Access Journals (Sweden)

    Anita Mehta

    Full Text Available We present a mathematical model that explains and interprets a novel form of short-term potentiation, which was found to be use-, but not time-dependent, in experiments done on Lymnaea neurons. The high degree of potentiation is explained using a model of synaptic metaplasticity, while the use-dependence (which is critically reliant on the presence of kinase in the experiment is explained using a model of a stochastic and bistable biological switch.

  7. Entanglement entropy of singular surfaces under relevant deformations in holography

    Science.gov (United States)

    Ghasemi, Mostafa; Parvizi, Shahrokh

    2018-02-01

    In the vacuum state of a CFT, the entanglement entropy of singular surfaces contains a logarithmic universal term which is only due to the singularity of the entangling surface. We consider the relevant perturbation of a three dimensional CFT for singular entangling surface. We observe that in addition to the universal term due to the entangling surface, there is a new logarithmic term which corresponds to a relevant perturbation of the conformal field theory with a coefficient depending on the scaling dimension of the relevant operator. We also find a new power law divergence in the holographic entanglement entropy. In addition, we study the effect of a relevant perturbation in the Gauss-Bonnet gravity for a singular entangling surface. Again a logarithmic term shows up. This new term is proportional to both the dimension of the relevant operator and the Gauss-Bonnet coupling. We also introduce the renormalized entanglement entropy for a kink region which in the UV limit reduces to a universal positive finite term.

  8. Two-dimensional free-surface flow under gravity: A new benchmark case for SPH method

    Science.gov (United States)

    Wu, J. Z.; Fang, L.

    2018-02-01

    Currently there are few free-surface benchmark cases with analytical results for the Smoothed Particle Hydrodynamics (SPH) simulation. In the present contribution we introduce a two-dimensional free-surface flow under gravity, and obtain an analytical expression on the surface height difference and a theoretical estimation on the surface fractal dimension. They are preliminarily validated and supported by SPH calculations.

  9. 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...

  10. Breeding potential of the basmati rice germplasm under water stress ...

    African Journals Online (AJOL)

    Yomi

    2012-03-27

    Mar 27, 2012 ... additive type of gene action with partial dominance only in normal irrigation conditions. From Griffing analysis, genotypes CB-17, CB-32 and Basmati-198 were found to be good general combiners for productive tillers per plant, primary branches per panicle and yield per plant, especially under water stress ...

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  12. 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

  13. On the potential of flexible instruments under the Kyoto Protocol

    NARCIS (Netherlands)

    Jepma, CJ; van der Gaast, W

    1998-01-01

    This paper analyses the potential market for project-based international cooperation within the framework of the Kyoto Protocol. With the help of existing cost data, it is shown that the scope for cost savings by using the project-based flexible instruments of the Protocol is considerable, and that

  14. Potential remobilization of belowground permafrost carbon under future global warming

    Science.gov (United States)

    P. Kuhry; E. Dorrepaal; G. Hugelius; E.A.G. Schuur; C. Tarnocai

    2010-01-01

    Research on permafrost carbon has dramatically increased in the past few years. A new estimate of 1672 Pg C of belowground organic carbon in the northern circumpolar permafrost region more than doubles the previous value and highlights the potential role of permafrost carbon in the Earth System. Uncertainties in this new estimate remain due to relatively few available...

  15. Ionic channels underlying the ventricular action potential in zebrafish embryo.

    Science.gov (United States)

    Alday, Aintzane; Alonso, Hiart; Gallego, Monica; Urrutia, Janire; Letamendia, Ainhoa; Callol, Carles; Casis, Oscar

    2014-06-01

    Over the last years zebrafish has become a popular model in the study of cardiac physiology, pathology and pharmacology. Recently, the application of the 3Rs regulation and the characteristics of the embryo have reduced the use of adult zebrafish use in many studies. However, the zebrafish embryo cardiac physiology is poorly characterized since most works have used indirect techniques and direct recordings of cardiac action potential and ionic currents are scarce. In order to optimize the zebrafish embryo model, we used electrophysiological, pharmacological and immunofluorescence tools to identify the characteristics and the ionic channels involved in the ventricular action potentials of zebrafish embryos. The application of Na(+) or T-type Ca(+2) channel blockers eliminated the cardiac electrical activity, indicating that the action potential upstroke depends on Na(+) and T-type Ca(+2) currents. The plateau phase depends on L-type Ca(+2) channels since it is abolished by specific blockade. The direct channel blockade indicates that the action potential repolarization and diastolic potential depends on ERG K(+) channels. The presence in the embryonic heart of the Nav1.5, Cav1.2, Cav3.2 and ERG channels was also confirmed by immunofluorescence, while the absence of effect of specific blockers and immunostaining indicate that two K(+) repolarizing currents present in human heart, Ito and IKs, are absent in the embryonic zebrafish heart. Our results describe the ionic channels present and its role in the zebrafish embryo heart and support the use of zebrafish embryos to study human diseases and their use for drug testing. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. An experimental approach for measuring surface potential and second crossover energy in insulators

    International Nuclear Information System (INIS)

    Fakhfakh, S; Jbara, O; Rondot, S; Rau, E I; Fakhfakh, Z

    2008-01-01

    The goal of this work is to first measure the second crossover energy E 2S under stationary electron irradiation (charging conditions) and then to show that the charge balance occurs at this beam energy and not at E 2C , the energy deduced from non-charging conditions (short pulse irradiation) as commonly assumed. The experimental procedure is based on simultaneous time dependent measurements of surface potential, leakage and displacement currents. The study is illustrated by the estimate of the real landing energy of primary electrons E L and the second crossover energy E 2S for soda-lime glass

  17. An experimental approach for measuring surface potential and second crossover energy in insulators

    Energy Technology Data Exchange (ETDEWEB)

    Fakhfakh, S; Jbara, O; Rondot, S [UTAP/LASSI, EA 3802 Faculte des Sciences, BP 1039, 51687 Reims Cedex 2 (France); Rau, E I [Institute of Microelectronics Technology of Russian Academy of Science, 142432, Chernogolovka, Moscow District (Russian Federation); Fakhfakh, Z [LaMaCop, Faculte des Sciences, Route Soukra Km 3, BP 802, CP 3018 Sfax (Tunisia)], E-mail: slimfakhfakh@yahoo.fr

    2008-05-21

    The goal of this work is to first measure the second crossover energy E{sub 2S} under stationary electron irradiation (charging conditions) and then to show that the charge balance occurs at this beam energy and not at E{sub 2C}, the energy deduced from non-charging conditions (short pulse irradiation) as commonly assumed. The experimental procedure is based on simultaneous time dependent measurements of surface potential, leakage and displacement currents. The study is illustrated by the estimate of the real landing energy of primary electrons E{sub L} and the second crossover energy E{sub 2S} for soda-lime glass.

  18. Surface Crystallization of Aqueous Salt Solution Under Overheating and Overcooling

    Directory of Open Access Journals (Sweden)

    Nakoryakov Vladimir

    2016-01-01

    Full Text Available The investigation of the surface crystallization with low negative and high positive temperatures were carried in the paper. Crystallization curves for distillate (Ts0 = −9 °C and different mass salt concentrations NaCl (Ts0 = 80 °C were obtained. Experimental data indicate that the crystallization centers influence each other and the number of centers does not change with time. The maximum speeds for the crystallization front reached 0.3–0.5 m/s. There are a significant anisotropy and a curvature of crystallization front. The surface kinetics should be considered to clarify the rate of freezing and melting of ice in modeling global warming.

  19. Energy Saving Potential by Utilizing Natural Ventilation under Warm Conditions

    DEFF Research Database (Denmark)

    Oropeza-Perez, Ivan; Østergaard, Poul Alberg

    2014-01-01

    –airflow simulations of 27 common cases of dwellings (considered as one thermal zone) based on the combination of specific features of the building design, occupancy and climate conditions. The energy saving potential is assessed then by the use of a new assessment method suitable for large-scale scenarios using......The objective of this article is to show the potential of natural ventilation as a passive cooling method within the residential sector of countries which are located in warm conditions using Mexico as a case study. The method is proposed as performing, with a simplified ventilation model, thermal...... the actual number of air-conditioned dwellings distributed among the 27 cases. Thereby, the energy saving is presented as the difference in the cooling demand of the dwelling during one year without and with natural ventilation, respectively. Results indicate that for hot-dry conditions, buildings with high...

  20. Reductive precipitation of neptunium on iron surfaces under anaerobic conditions

    Science.gov (United States)

    Yang, H.; Cui, D.; Grolimund, D.; Rondinella, V. V.; Brütsch, R.; Amme, M.; Kutahyali, C.; Wiss, A. T.; Puranen, A.; Spahiu, K.

    2017-12-01

    Reductive precipitation of the radiotoxic nuclide 237Np from nuclear waste on the surface of iron canister material at simulated deep repository conditions was investigated. Pristine polished as well as pre-corroded iron specimens were interacted in a deoxygenated solution containing 10-100 μM Np(V), with 10 mM NaCl and 2 mM NaHCO3 as background electrolytes. The reactivity of each of the two different systems was investigated by analyzing the temporal evolution of the Np concentration in the reservoir. It was observed that pre-oxidized iron specimen with a 40 μm Fe3O4 corrosion layer are considerably more reactive regarding the reduction and immobilization of aqueous Np(V) as compared to pristine polished Fe(0) surfaces. 237Np immobilized by the reactive iron surfaces was characterized by scanning electron microscopy as well as synchrotron-based micro-X-ray fluorescence and X-ray absorption spectroscopy. At the end of experiments, a 5-8 μm thick Np-rich layer was observed to be formed ontop of the Fe3O4 corrosion layer on the iron specimen. The findings from this work are significant in the context of performance assessments of deep geologic repositories using iron as high level radioactive waste (HLW) canister material and are of relevance regarding removing pollutants from contaminated soil or groundwater aquifer systems.

  1. 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.

  2. 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.

  3. Nanostructured lipid carrier surface modified with Eudragit RS 100 and its potential ophthalmic functions

    Science.gov (United States)

    Zhang, Wenji; Li, Xuedong; Ye, Tiantian; Chen, Fen; Yu, Shihui; Chen, Jianting; Yang, Xinggang; Yang, Na; Zhang, Jinsong; Liu, Jinlu; Pan, Weisan; Kong, Jun

    2014-01-01

    This study was carried out to evaluate the ocular performance of a cationic Eudragit (EDU) RS 100-coated nanostructured lipid carrier (NLC). The genistein encapsulated NLC (GEN-NLC) was produced using the melt-emulsification technique followed by surface absorption of EDU RS 100. The EDU RS 100 increased the surface zeta potential from −7.46 mV to +13.60 mV, by uniformly forming a spherical coating outside the NLC surface, as shown by transmission electron microscopy images. The EDU RS 100 on the NLC surface effectively improved the NLC stability by inhibiting particle size growth. The obtained EDU RS 100-GEN-NLC showed extended precorneal clearance and a 1.22-fold increase in AUC (area under the curve) compared with the bare NLC in a Gamma scintigraphic evaluation. The EDU RS 100 modification also significantly increased corneal penetration producing a 3.3-fold increase in apparent permeability coefficients (Papp) compared with references. Draize and cytotoxicity testing confirmed that the developed EDU RS 100-GEN-NLC was nonirritant to ocular tissues and nontoxic to corneal cells. These results indicate that the NLC surface modified by EDU RS 100 significantly improves the NLC properties and exhibits many advantages for ocular use. PMID:25246787

  4. 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.

  5. Fermi surface properties of AB3 (A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure

    DEFF Research Database (Denmark)

    Ram, Swetarekha; Kanchana, V; Svane, Axel

    2013-01-01

    The electronic structures, densities of states, Fermi surfaces and elastic properties of AB3 (A = La, Y; B = Pb, In, Tl) compounds are studied under pressure using the full-potential linear augmented plane wave (FP-LAPW) method within the local density approximation for the exchange–correlation f...

  6. Effect of surfaces similarity on contact resistance of fractal rough surfaces under cyclic loading

    Science.gov (United States)

    Gao, Yuanwen; Liu, Limei; Ta, Wurui; Song, Jihua

    2018-03-01

    Although numerous studies have shown that contact resistance depends significantly on roughness and fractal dimension, it remains elusive how they affect contact resistance between rough surfaces. The interface similarity index is first proposed to describe the similarity of the contact surfaces, which gives a good indication of the actual contact area between surfaces. We reveal that the surfaces' similarity be an origin of contact resistance variation. The cyclic loading can increase the contact stiffness, and the contact stiffness increases with the increase of the interface similarity index. These findings explain the mechanism of surface roughness and fractal dimension on contact resistance, and also provide reference for the reliability design of the electrical connection.

  7. Wegner Estimates for Some Random Operators with Anderson-type Surface Potentials

    Science.gov (United States)

    Kitagaki, Yoshihiko

    2010-03-01

    For Schrödinger operator with random potentials concentrated near a surface, Wegner-type estimates are proven by using the spectral averaging method of Combes, Hislop and Klopp. These estimates allow us to show the local regularity of the integrated density of surface states at the gap of the background periodic operator. Acoustic operator with random surface potentials is treated similarly.

  8. The morphology of coconut fiber surface under chemical treatment

    OpenAIRE

    Arsyad, Muhammad; Wardana, I Nyoman Gede; Pratikto,; Irawan, Yudy Surya

    2015-01-01

    The objective of this study was to determine the effect of chemical treatment on the coconut fiber surface morphology. This study is divided into three stages, preparation of materials, treatment and testing of coconut fiber. The first treatment is coconut fiber soaked in a solution of NaOH for 3 hours with concentration, respectively 5%, 10%, 15%, and 20%. The second treatment is coconut fiber soaked in KMnO4 solution with a concentration of 0.25%, 0.5%, 0.75%, and 1% for 3 hours. The third ...

  9. Evolution of surface defects in platinum alloy wire under drawing

    Science.gov (United States)

    Loginov, Yu. N.; Pervukhin, A. E.; Babailov, N. A.

    2017-12-01

    The shape and chemical composition of particles polluting the surface of ultrafine wire made of the platinum Pt92.5Pd4Rh3.5 alloy has been revealed by electron microscopy and microspectral analysis. The phenomenon of the appearance of pores in the particles, which are elongated in the direction of drawing, has been discovered. The problem of calculating the stress-strain state is stated by the finite element method. After solving the problem, it is demonstrated that the appearance of additional defects is related to the proportion of stresses in the scheme of metal forming by drawing.

  10. Linking Pesticide Exposure with Pediatric Leukemia: Potential Underlying Mechanisms.

    Science.gov (United States)

    Hernández, Antonio F; Menéndez, Pablo

    2016-03-29

    Leukemia is the most common cancer in children, representing 30% of all childhood cancers. The disease arises from recurrent genetic insults that block differentiation of hematopoietic stem and/or progenitor cells (HSPCs) and drives uncontrolled proliferation and survival of the differentiation-blocked clone. Pediatric leukemia is phenotypically and genetically heterogeneous with an obscure etiology. The interaction between genetic factors and environmental agents represents a potential etiological driver. Although information is limited, the principal toxic mechanisms of potential leukemogenic agents (e.g., etoposide, benzene metabolites, bioflavonoids and some pesticides) include topoisomerase II inhibition and/or excessive generation of free radicals, which may induce DNA single- and double-strand breaks (DNA-DSBs) in early HSPCs. Chromosomal rearrangements (duplications, deletions and translocations) may occur if these lesions are not properly repaired. The initiating hit usually occurs in utero and commonly leads to the expression of oncogenic fusion proteins. Subsequent cooperating hits define the disease latency and occur after birth and may be of a genetic, epigenetic or immune nature (i.e., delayed infection-mediated immune deregulation). Here, we review the available experimental and epidemiological evidence linking pesticide exposure to infant and childhood leukemia and provide a mechanistic basis to support the association, focusing on early initiating molecular events.

  11. Modeling Images of Natural 3D Surfaces: Overview and Potential Applications

    Science.gov (United States)

    Jalobeanu, Andre; Kuehnel, Frank; Stutz, John

    2004-01-01

    Generative models of natural images have long been used in computer vision. However, since they only describe the of 2D scenes, they fail to capture all the properties of the underlying 3D world. Even though such models are sufficient for many vision tasks a 3D scene model is when it comes to inferring a 3D object or its characteristics. In this paper, we present such a generative model, incorporating both a multiscale surface prior model for surface geometry and reflectance, and an image formation process model based on realistic rendering, the computation of the posterior model parameter densities, and on the critical aspects of the rendering. We also how to efficiently invert the model within a Bayesian framework. We present a few potential applications, such as asteroid modeling and Planetary topography recovery, illustrated by promising results on real images.

  12. Holographic otoscope for nanodisplacement measurements of surfaces under dynamic excitation.

    Science.gov (United States)

    Flores-Moreno, J M; Furlong, Cosme; Rosowski, John J; Harrington, Ellery; Cheng, Jeffrey T; Scarpino, C; Santoyo, F Mendoza

    2011-01-01

    We describe a novel holographic otoscope system for measuring nanodisplacements of objects subjected to dynamic excitation. Such measurements are necessary to quantify the mechanical deformation of surfaces in mechanics, acoustics, electronics, biology, and many other fields. In particular, we are interested in measuring the sound-induced motion of biological samples, such as an eardrum. Our holographic otoscope system consists of laser illumination delivery (IS), optical head (OH), and image processing computer (IP) systems. The IS delivers the object beam (OB) and the reference beam (RB) to the OH. The backscattered light coming from the object illuminated by the OB interferes with the RB at the camera sensor plane to be digitally recorded as a hologram. The hologram is processed by the IP using the Fresnel numerical reconstruction algorithm, where the focal plane can be selected freely. Our holographic otoscope system is currently deployed in a clinic, and is packaged in a custom design. It is mounted in a mechatronic positioning system to increase its maneuverability degrees to be conveniently positioned in front of the object to be measured. We present representative results highlighting the versatility of our system to measure deformations of complex elastic surfaces in the wavelength scale including a copper foil membrane and postmortem tympanic membrane. SCANNING 33: 342-352, 2011. © 2011 Wiley Periodicals, Inc. Copyright © 2011 Wiley Periodicals, Inc.

  13. Nuclear stimulated desorption as a potential tool for surface study

    International Nuclear Information System (INIS)

    Nir, Dror.

    1993-03-01

    The described research work constitutes a base for an experimental method to be implemented in the study of solid surfaces. Nuclear Stimulated Desorption (NSD) is a new mode of experimentation in thin film and surface physics. It Is based on the interplay between nuclear phenomena (reactions and spontaneous decays), and atomic - scale induced effects on surfaces and very thin films. One may distinguish between two generically different relationships between the two. First, the dynamics of the nuclear reaction -primarily the recoil of the nucleus - may effect the position of the atom or molecule containing it. Second, the nuclear reaction (or decay) may serve as an analytical indicator of the whereabouts of the atom, or molecule, in question. In nuclear stimulated desorption, both thee aspects combine in an essential way. Namely, one employs a series of two consecutive decays (normally weak decays or isomeric transition) . The first of these decays causes the nucleus to desorb from a surface onto which it had been placed; the second serves to determine the position of the daughter and thereby the characteristics of the primary desorption . The essential feature in NSD is that it occurs almost exclusively from the outermost surface layer. This is because we choose to work with nuclei whose recoil energy Is of the same order of magnitude of the binding energy of the atom to the surface . Furthermore, the desorption probability and its angular (and temporal) characteristics, depend on the features (topology, morphology) of its immediate neighborhood. This work describes experiments which were designed to give relevant, phenomenological information about the outgoing flux of the radioactive daughters (for specifically chosen nuclear species) , and in particular the magnitude of the flux, its time dependence and its charged state. In addition. the basic phenomena itself is being distinguished from competing processes (thermal desorption, in particular). We will now

  14. Investigating the time-dependent zeta potential of wood surfaces.

    Science.gov (United States)

    Muff, Livius F; Luxbacher, Thomas; Burgert, Ingo; Michen, Benjamin

    2018-05-15

    This work reports on streaming potential measurements through natural capillaries in wood and investigates the cause of a time-dependent zeta potential measured during the equilibration of wood cell-walls with an electrolyte solution. For the biomaterial, this equilibration phase takes several hours, which is much longer than for many other materials that have been characterized by electrokinetic measurements. During this equilibration phase the zeta potential magnitude is decaying due to two parallel mechanisms: (i) the swelling of the cell-wall which causes a dimensional change reducing the charge density at the capillary interface; (ii) the transport of ions from the electrolyte solution into the permeable cell-wall which alters the electrical potential at the interface by internal charge compensation. The obtained results demonstrate the importance of equilibration kinetics for an accurate determination of the zeta potential, especially for materials that interact strongly with the measurement electrolyte. Moreover, the change in zeta potential with time can be correlated with the bulk swelling of wood if the effect of electrolyte ion diffusion is excluded. This study shows the potential of streaming potential measurements of wood, and possibly of other hygroscopic and nanoporous materials, to reveal kinetic information about their interaction with liquids, such as swelling and ion uptake. Copyright © 2018 Elsevier Inc. All rights reserved.

  15. 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

  16. 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.

  17. Some potentialities of living organisms under simulated Martian conditions.

    Science.gov (United States)

    Lozina-Lozinsky, L K; Bychenkova, V N; Zaar, E I; Levin, V L; Rumyantseva, V M

    1971-01-01

    Temperature, humidity, pressure, composition of the atmosphere and radiation are the main factors conditioning life on the surface of Mars. When studying the Martian ecology, one must know the total effect of these factors. One may expect that, as a result of adaptation to low temperatures, there is a corresponding shift in the temperature optimum of enzymatic activity. Dryness is the main obstacle to active life. We suggest the presence of some soil moisture and water vapour. Moreover, there can be areas of permafrost. This minimum supply of water and periodic fluctuations of humidity may create conditions for the existence of drought-resistant organisms. Decreased atmospheric pressure alone does not affect micro-organisms, plants, protozoa and even insects. Ciliates reproduce in a flowing atmosphere of pure nitrogen containing 0.0002-0.0005% oxygen as an impurity. Protozoa may also develop in an atmosphere of 98-99% carbon dioxide mixed with 1% O2. Therefore, even traces of oxygen in the Martian atmosphere would be sufficient for aerobic unicellular organisms. Cells and organisms on earth have acquired various ways of protection from uv light, and therefore may increase their resistance further by adaptation or selection. The resistance of some organisms to ionizing radiation is high enough to enable them to endure hard ionizing radiation of the sun. Experiments with unicellular [correction of unicellar] organisms show that the effect of short wave uv radiation depends on the intensity of visible light, long-wave solar uv radiation, temperatures, cell repair processes, and the state of cell components, i.e. whether the cell was frozen, dried or hydrated.

  18. Superhydrophobicity of biological and technical surfaces under moisture condensation: stability in relation to surface structure.

    Science.gov (United States)

    Mockenhaupt, Bernd; Ensikat, Hans-Jürgen; Spaeth, Manuel; Barthlott, Wilhelm

    2008-12-02

    The stability of superhydrophobic properties of eight plants and four technical surfaces in respect to water condensation has been compared. Contact and sliding angles were measured after application of water drops of ambient temperature (20 degrees C) onto cooled surfaces. Water evaporating from the drops condensed, due to the temperature difference between the drops and the surface, on the cooled samples, forming "satellite droplets" in the vicinity of the drops. Surface cooling to 15, 10, and 5 degrees C showed a gradual decrease of superhydrophobicity. The decrease was dependent on the specific surface architecture of the sample. The least decrease was found on hierarchically structured surfaces with a combination of a coarse microstructure and submicrometer-sized structures, similar to that of the Lotus leaf. Control experiments with glycerol droplets, which show no evaporation, and thus no condensation, were carried out to verify that the effects with water were caused by condensation from the drop (secondary condensation). Furthermore, the superhydrophobic properties after condensation on cooled surfaces from a humid environment for 10 min were examined. After this period, the surfaces were covered with spherical water droplets, but most samples retained their superhydrophobicity. Again, the best stability of the water-repellent properties was found on hierarchically structured surfaces similar to that of the Lotus leaf.

  19. Surface segregations in amorphous magnetically soft alloy under oxidation

    International Nuclear Information System (INIS)

    Bayankin, V.A.; Vasil'ev, V.Yu.; Volkova, I.B.; Skvortsova, N.G.; Smirnova, O.I.

    1997-01-01

    Using the Auger electron spectroscopy and electron reflecting diffraction the effects of high temperature annealing and electro-chemical treatment on chemical composition and atomic structure of amorphous magnetically soft alloy Co 57 Fe 5 Ni 10 Si 11 B 7 were investigated. It is shown the surface layers on the base of silicon carbide are formed during annealing while during electro-chemical treatment a cobalt borides are formed. Besides, during electro-chemical treatment the amorphous structure with different interatomic space are saved depending on time. At the time, mechanical properties of the alloy are not worse and it may be used for manufacturing of magnetodrives from amorphous magnetically soft materials [ru

  20. Potential energy surfaces for Ж = , Ne- Ba nuclei

    Indian Academy of Sciences (India)

    112Ba nu- clei 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-RA1 and TM1 parameter sets ...

  1. Surface potential variations on a silicon nanowire transistor in biomolecular modification and detection

    International Nuclear Information System (INIS)

    Tsai, Chia-Chang; Chiang, Pei-Ling; Lin, Tsung-Wu; Chen, Yit-Tsong; Sun, Chih-Jung; Tsai, Ming-Hsueh; Chang, Yun-Chorng

    2011-01-01

    Using a silicon nanowire field-effect transistor (SiNW-FET) for biomolecule detections, we selected 3-(mercaptopropyl)trimethoxysilane (MPTMS), N-[6-(biotinamido)hexyl]-3 ' -(2 ' -pyridyldithio) propionamide (biotin-HPDP), and avidin, respectively, as the designated linker, receptor, and target molecules as a study model, where the biotin molecules were modified on the SiNW-FET to act as a receptor for avidin. We applied high-resolution scanning Kelvin probe force microscopy (KPFM) to detect the modified/bound biomolecules by measuring the induced change of the surface potential (ΔΦ s ) on the SiNW-FET under ambient conditions. After biotin-immobilization and avidin-binding, the ΔΦ s on the SiNW-FET characterized by KPFM was demonstrated to correlate to the conductance change inside the SiNW-FET acquired in aqueous solution. The ΔΦ s values on the SiNW-FET caused by the same biotin-immobilization and avidin-binding were also measured from drain current versus gate voltage curves (I d -V g ) in both aqueous condition and dried state. For comparison, we also study the ΔΦ s values on a Si wafer caused by the same biotin-immobilization and avidin-binding through KPFM and ζ potential measurements. This study has demonstrated that the surface potential measurement on a SiNW-FET by KPFM can be applied as a diagnostic tool that complements the electrical detection with a SiNW-FET sensor. Although the KPFM experiments were carried out under ambient conditions, the measured surface properties of a SiNW-FET are qualitatively valid compared with those obtained by other biosensory techniques performed in liquid environment.

  2. Evaluation of microorganisms with sulfidogenic metabolic potential under anaerobic conditions

    Directory of Open Access Journals (Sweden)

    Isabel Kimiko Sakamoto

    2012-10-01

    Full Text Available The aim of this work was to identify groups of microorganisms that are capable of degrading organic matter utilizing sulfate as an electron acceptor. The assay applied for this purpose consisted of running batch reactors and monitoring lactate consumption, sulfate reduction and sulfide production. A portion of the lactate added to the batch reactors was consumed, and the remainder was converted into acetic, propionic and butyric acid after 111 hours of operation These results indicate the presence of sulfate-reducing bacteria (SRB catalyzing both complete and incomplete oxidation of organic substrates. The sulfate removal efficiency was 49.5% after 1335 hours of operation under an initial sulfate concentration of 1123 mg/L. The SRB concentrations determined by the most probable number (MPN method were 9.0x10(7 cells/mL at the beginning of the assay and 8.0x10(5 cells/mL after 738 hours of operation.

  3. 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.

  4. Potential of the non-waste concept under NPP decommissioning

    International Nuclear Information System (INIS)

    Oussanov, V.I.; Popov, E.P.; Markelov, P.I.

    2001-01-01

    There are three principal ways to approaching the non-waste nuclear cycle: radical reduction of the long-lived radioactivity generation; creation of the effective reuse procedure and, at last, radioactive waste transmutation. Unlike nuclear fuel cycle, the drastic reduction of the waste arising from the design materials cycle can be reached without need to address the technologies of burning or transmutation of the long-lived radioactive nuclei. The study shows the great potential of the nuclear technology in respect of the cardinal solution of the NPP decommissioning problem and decreasing of decommissioning cost. The key issue of the solution is a radical reduction of the radioactive waste arising from the decommissioning procedure. Generalizing, one may come to conclusion that approaching the non-waste nuclear technology consists in the further developing of the nuclear power infrastructure to a self-contained system including: innovated NPPs (more safe and generating less amount of decommissioning waste), plants for reprocessing fuel and exposed design materials, storage facilities. The paper contribute to the notion that such activity is economically and ecologically expedient. (author)

  5. 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

  6. 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.

  7. Macrofauna under sea ice and in the open surface layer of the Lazarev Sea, Southern Ocean

    NARCIS (Netherlands)

    Flores, Hauke; van Franeker, Jan-Andries; Cisewski, Boris; Leach, Harry; Van de Putte, Anton P.; Meesters, Erik (H. W. G.); Bathmann, Ulrich; Wolff, Wirn J.

    2011-01-01

    A new fishing gear was used to sample the macrozooplankton and micronekton community in the surface layer (0-2 m) under ice and in open water, the Surface and Under Ice Trawl (SUIT). In total, 57 quantitative hauls were conducted in the Lazarev Sea (Southern Ocean) during 3 different seasons (autumn

  8. Macrofauna under sea ice and in the open surface layer of the Lazarev Sea, Southern Ocean

    NARCIS (Netherlands)

    Florentino De Souza Silva, A.P.; Franeker, van J.A.; Cisewski, B.; Leach, H.; Putte, van de A.P.; Meesters, H.W.G.; Bathmann, U.; Wolff, W.J.

    2011-01-01

    A new fishing gear was used to sample the macrozooplankton and micronekton community in the surface layer (0–2 m) under ice and in open water, the Surface and Under Ice Trawl (SUIT). In total, 57 quantitative hauls were conducted in the Lazarev Sea (Southern Ocean) during 3 different seasons (autumn

  9. 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)

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

    Science.gov (United States)

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

    2012-08-01

    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.

  11. Wright Valley Sediments as Potential Analogs for Martian Surface Processes

    Science.gov (United States)

    Englert, P. A. J.; Bishop, J. L.; Patel, S.; Gibson, E. K.; Koeberl, C.

    2015-12-01

    The Antarctic Dry Valleys (ADV) may provide a unique terrestrial analog for current Martian surface processes. The Wright Valley located in the ADV contains streams, lakes and ponds that host highly saline, sedimentary environments. This project highlights comparisons of formation and salt accumulation processes at the Don Juan Pond (DJP) and Don Quixote Pond (DQP). These are located in the north and south forks of the Wright Valley, which are unique areas where unusual terrestrial processes can be studied. DQP is located in the western part of the north fork about 100 m above mean seawater level. The DQP Valley walls are up to 2500 m high and the brine is seasonally frozen. DJP from the south fork is located ~9 km west of Lake Vanda. The basin floor is 117 m above mean seawater level with activity to the north and south rising above 1000 m. The DJP brine does not freeze and may be a model environment for Ca and Cl weathering and distribution on Mars. Our findings indicate that DJP and DQP have formed in similar climatic and geological environments, but likely experienced different formation conditions. Samples were collected from surface, soil pits and depth profiles during the 1979/1980, the 1990/1991 and the 2005/2006 field seasons. Elemental abundances and mineralogy were evaluated for several sets of sediments. The DJP basin shows low surface abundances of halite and relatively high abundances of sulfates throughout with gypsum or anhydrite dominating at different locations. The DQP area has high surface abundances of halite with gypsum present as the major sulfate. Two models have been proposed to explain these differences: DQP may have formed through a combination of shallow and some deep groundwater influx, while deep groundwater upwelling likely played the dominant role of salt formation at DJP. Our study seeks to understand the formation of DQP and DJP as unique terrestrial processes and as models for Ca, Cl, and S weathering and distribution on Mars.

  12. 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

  13. Measurement of the electric potential at the surface of nonuniformly charged polypropylene nonwoven media

    Science.gov (United States)

    Fatihou, Ali; Zouzou, Noureddine; Iuga, Gheorghe; Dascalescu, Lucian

    2015-10-01

    The aim of this paper is to establish the conditions in which the vibrating capacitive probe of an electrostatic voltmeter could be employed for mapping the electric potential at the surface of non-uniformly charged insulating bodies. A first set of experiments are performed on polypropylene non-woven media (thickness: 0.4 mm; fiber diameter: 20 μm) in ambient air. In a second set of experiments the non-uniformity of charge is simulated using five copper strips (width: 2 mm or 3 mm; distance between strips: 2 mm). All the strips are connected to a high-voltage supply (Vs = 1000 V). The sample carrier is attached to a computer-controlled positioning system that transfers it under the capacitive probe (TREK, model 3451) of an electrostatic voltmeter (TREK, model 1341B). The measurements are performed at various relative speeds Vb between the sample and the probe, and for various sample rates Fe. A first set of experiments point out that the electric potential displayed by the electrostatic voltmeter depends on the spacing h between the sample and the probe. The diameter D of the spot “seen” by the probe is approximately D ≈ 8h/3. From the second set of experiments performed with the test plate, it can be concluded that the surface potential can be measured with the media in motion, but the accuracy is limited by the spatial resolution defined by k = Vb/Fe.

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

    Science.gov (United States)

    Stærk, Kristian; Khandige, Surabhi; Kolmos, Hans Jørn; Møller-Jensen, Jakob; Andersen, Thomas Emil

    2016-02-01

    Most uropathogenic Escherichia coli (UPEC) strains harbor genes encoding adhesive type 1 fimbria (T1F). T1F is a key factor for successful establishment of urinary tract infection. However, UPEC strains typically do not express T1F in the bladder urine, and little is understood about its induction in vivo. A flow chamber infection model was used to grow UPEC under conditions simulating distinct infection niches in the bladder. Type 1 fimbriation on isolated UPEC was subsequently determined by yeast cell agglutination and immunofluorescence microscopy, and the results were correlated with the ability to adhere to and invade cultured human bladder cells. 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 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. Our results demonstrate that T1F expression is strictly regulated under physiological growth conditions 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. © The Author 2015. Published by Oxford University Press for the Infectious Diseases Society of America. All rights reserved. For permissions, e-mail journals.permissions@oup.com.

  15. 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.

  16. Calculation of the surface potential and surface charge density by measurement of the three-phase contact angle.

    Science.gov (United States)

    Horiuchi, H; Nikolov, A; Wasan, D T

    2012-11-01

    The silica/silicon wafer is widely used in the semiconductor industry in the manufacture of electronic devices, so it is essential to understand its physical chemistry and determine the surface potential at the silica wafer/water interface. However, it is difficult to measure the surface potential of a silica/silicon wafer directly due to its high electric resistance. In the present study, the three-phase contact angle (TPCA) on silica is measured as a function of the pH. The surface potential and surface charge density at the silica/water surface are calculated by a model based on the Young-Lippmann equation in conjunction with the Gouy-Chapman model for the electric double layer. In measurements of the TPCA on silica, two distinct regions were identified with a boundary at pH 9.5-showing a dominance of the surface ionization of silanol groups below pH 9.5 and a dominance of the dissolution of silica into the aqueous solution above pH 9.5. Since the surface chemistry changes above pH 9.5, the model is applied to solutions below pH 9.5 (ionization dominant) for the calculation of the surface potential and surface charge density at the silica/aqueous interface. In order to evaluate the model, a galvanic mica cell was made of a mica sheet and the surface potential was measured directly at the mica/water interface. The model results are also validated by experimental data from the literature, as well as the results obtained by the potentiometric titration method and the electro-kinetic measurements. Copyright © 2012 Elsevier Inc. All rights reserved.

  17. Oxathiiranes 8 On the OCS2 Singlet Potential Energy Surface

    DEFF Research Database (Denmark)

    Carlsen, Lars

    1982-01-01

    as the fragmentations of the possible intermediates 1–5 have been studied theoretically within the semiempirical cndo/B framework as conceivable ground-state reactions. On the basis of mo correlations and potential energy changes along the reaction paths, supplementary with previously reported experimental data...

  18. 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.

  19. 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.

  20. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2008-12-01

    A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

  1. Erosive potential of energy drinks on the dentine surface.

    Science.gov (United States)

    Pinto, Shelon C S; Bandeca, Matheus C; Silva, Carolina N; Cavassim, Rodrigo; Borges, Alvaro H; Sampaio, José E C

    2013-02-19

    Considering the current high consumption of energy drinks, the aim of the present study is to evaluate the influence of energy drinks in removing the smear layer and exposing dentinal tubules on root surface. Dentine root surfaces were exposed using a diamond bur. Forty movements of scaling were performed in the area prepared in order to create a smear layer. One hundred and thirty specimens were obtained from 35 teeth. Specimens were randomly distributed into 12 groups (n = 10) and divided into subgroups according to the application: topical (n = 5) and friction (n = 5). Twelve energy drinks were evaluated: RedBull, Burn, TNT, Flash Power, Flying Horse, Sports Drink, Ionic, Hot Power, Army Power, Gladiator and Bug. Distilled water was used as a control group. The specimens were analysed by scanning electron microscopy. Topical application: a significant influence of energy drinks on smear layer removal was found for FlyingHorse and Bug when compared with the control group. Friction application: significant smear layer removal was found for Burn, FlyingHorse, Gladiator, SportsDrinks, when compared with the control group. Comparing the different application forms, a statistically significant difference was found for Army Power. Considering the significant smear layer removal, energy drinks can be an important etiological factor for cervical dentine hypersensitivity.

  2. 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.

  3. Potential surface for the collinear collision of Ne and H/sub 2//sup +/. [eendoergicity, surface parametrization

    Energy Technology Data Exchange (ETDEWEB)

    Hayes, E.F.; Siu, A.K.Q.; Chapman, F.M. Jr.; Matcha, R.L.

    1976-09-01

    A potential energy surface for the Ne--H/sub 2//sup +/ reaction has been obtained in the LCAO--MO--SCF approximation. Analysis of the surface indicates that the reaction Ne+H/sub 2//sup +/..-->..NeH/sup +/+H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell. Several procedures for parameterizing a diatomics-in-molecules (DIM) representation of the NeH/sub 2//sup +/ surface are considered. The results show that an accurate representation of the SCF surface can be obtained from the DIM model using a minimum of diatomic and triatomic data. (AIP)

  4. 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

    Adaptation of crops to climate change has to be addressed locally due to the variability of soil, climate and the specific socio-economic settings influencing farm management decisions. Adaptation of rainfed cropping systems in the Mediterranean is especially challenging due to the projected...... decline in precipitation in the coming decades, which will increase the risk of droughts. Methods that can help explore uncertainties in climate projections and crop modelling, such as impact response surfaces (IRSs) and ensemble modelling, can then be valuable for identifying effective adaptations. Here......, a combination of adaptations for dealing with climate change demonstrated that effective adaptation is possible at Lleida. Combinations based on a cultivar without vernalization requirements showed good and wide adaptation potential. Few combined adaptation options performed well under rainfed conditions...

  5. Wash-off potential of urban use insecticides on concrete surfaces.

    Science.gov (United States)

    Jiang, Weiying; Lin, Kunde; Haver, Darren; Qin, Sujie; Ayre, Gilboa; Spurlock, Frank; Gan, Jay

    2010-06-01

    Contamination of surface aquatic systems by insecticides is an emerging concern in urban watersheds, but sources of contamination are poorly understood, hindering development of regulatory or mitigation strategies. Hardscapes such as concrete surfaces are considered an important facilitator for pesticide runoff following applications around homes. However, pesticide behavior on concrete has seldom been studied, and standardized evaluation methods are nonexistent. In the present study, a simple batch method for measuring pesticide wash-off potential from concrete surfaces was developed, and the dependence of washable pesticide residues was evaluated on pesticide types, formulations, time exposed to outdoor conditions, and number of washing cycles. After application to concrete, the washable fraction of four pyrethroids (bifenthrin, permethrin, cyfluthrin, and cyhalothrin) and fipronil rapidly decreased, with half-lives residues were still found in the wash-off solution for most treatments after 112 d. The slow decrease may be attributed to a fraction of pesticides being isolated from degradation or volatilization after retention below the concrete surface. Wash-off potential was consistently higher for solid formulations than for liquid formulations, implying an increased runoff contamination risk for granular and powder formulations. Trace levels of pyrethroids were detected in the wash-off solution even after 14 washing-drying cycles over 42 d under outdoor conditions. Results from the present study suggest that pesticide residues remain on concrete and are available for contaminating runoff for a prolonged time. Mechanisms for the long persistence were not clearly known from the present study and merit further investigation. Copyright 2010 SETAC.

  6. Electrohydrodynamics of binary electrolytes driven by modulated surface potentials

    DEFF Research Database (Denmark)

    Mortensen, Asger; Olesen, Laurits Højgaard; Belmon, L.

    2005-01-01

    We study the electrohydrodynamics of the Debye screening layer that arises in an aqueous binary solution near a planar insulating wall when applying a spatially modulated ac voltage. Combining this with first order perturbation theory we establish the governing equations for the full nonequilibrium...... problem and obtain analytic solutions in the bulk for the pressure and velocity fields of the electrolyte and for the electric potential. We find good agreement between the numerics of the full problem and the analytics of the linear theory. Our work provides the theoretical foundations of circuit models...

  7. Intermolecular potential energy surface and thermophysical properties of ethylene oxide

    International Nuclear Information System (INIS)

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

    2014-01-01

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C 2 H 4 O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide

  8. Intermolecular potential energy surface and thermophysical properties of ethylene oxide

    Energy Technology Data Exchange (ETDEWEB)

    Crusius, Johann-Philipp, E-mail: johann-philipp.crusius@uni-rostock.de; Hassel, Egon [Lehrstuhl für Technische Thermodynamik, Universität Rostock, 18059 Rostock (Germany); Hellmann, Robert; Bich, Eckard [Institut für Chemie, Universität Rostock, 18059 Rostock (Germany)

    2014-10-28

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C{sub 2}H{sub 4}O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.

  9. 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...

  10. 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…

  11. 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.

  12. Prediction of hydrocarbon surface seepage potential using infiltrometer data

    Science.gov (United States)

    Connors, J. J.; Jackson, J. L.; Engle, R. A.; Connors, J. L.

    2017-12-01

    Environmental regulations addressing above-ground storage tank (AST) spill control activities typically require owners/operators to demonstrate that local soil permeability values are low enough to adequately contain released liquids while emergency-response procedures are conducted. Frequently, geotechnical borings and soil samples/analyses, and/or monitoring well slug-test analyses, are used to provide hydraulic conductivity data for the required calculations. While these techniques are useful in assessing hydrological characteristics of the subsurface, they do not always assess the uppermost surface soil layer, where the bulk of the containment can occur. This layer may have been subject to long-term permeability-reduction by activities such as compaction by vehicular and foot traffic, micro-coatings by hydrophobic pollutants, etc. This presentation explores the usefulness of dual-ring infiltrometers, both in field and bench-scale tests, to rapidly acquire actual hydraulic conductivity values of surficial soil layers, which can be much lower than subsurface values determined using more traditional downhole geotechnical and hydrogeological approaches.

  13. 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.

  14. Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface.

    Science.gov (United States)

    Zhou, Xueyao; Nattino, Francesco; Zhang, Yaolong; Chen, Jun; Kroes, Geert-Jan; Guo, Hua; Jiang, Bin

    2017-11-22

    A fifteen-dimensional global potential energy surface for the dissociative chemisorption of methane on the rigid Ni(111) surface is developed by a high fidelity fit of ∼200 000 DFT energy points computed using a specific reaction parameter density functional designed to reproduce experimental data. The permutation symmetry and surface periodicity are rigorously enforced using the permutation invariant polynomial-neural network approach. The fitting accuracy of the potential energy surface is thoroughly investigated by examining both static and dynamical attributes of CHD 3 dissociation on the frozen surface. This potential energy surface is expected to be chemically accurate as after correction for surface temperature effects it reproduces the measured initial sticking probabilities of CHD 3 on Ni(111) for various incidence conditions.

  15. 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.

  16. 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

  17. Modelling Organic Iodide release from Painted Containment Surfaces under Severe Accident Conditions

    Energy Technology Data Exchange (ETDEWEB)

    Herranz, L. E.; Rodriguez, M.

    2010-07-01

    The potential radiological impact of iodine in case of a postulated severe accident makes iodine volatility become one of the most important concerns in these scenarios. Both inorganic (I{sub 2}) and organic (OrgI) volatile iodine species can be formed within the containment. Some of the PHEBUS-FP experiments indicated that in the long run in containment gaseous iodine concentration might be dominated by OrgI (Girault et al., 2006). Relevance of OrgI lies in the extraordinary volatility of some of these compounds (greater even than that of I{sub 2}) and the fact that containment safeguards systems, such as sprays, have been shown not to be effective as effective removing OrgI as they are with I{sub 2}. Therefore, in case of a postulated severe accident if a steady OrgI concentration was achieved at any time within containment, it would behave like an iodine reservoir from which iodine might leak to the environment. There are a few potential sources of these compounds (Clement et al., 2007): in-bulk sump and in-atmosphere reactions, and iodine interactions with painted surfaces contacting either the containment sump or the gas atmosphere. In the recent years two international experimental projects have investigated the origin of OrgI: the International Source Term Project (ISTP) through the EPICUR experimental campaign (Guilbert et al., 2008) and the Behavior of Iodine Project, framed under the OECD auspices (NEA, 2010). In particular, the OECD-BIP project has been exploring the potential OrgI source of painted surfaces contacting the containment atmosphere and more than 20 bench scale experiments have been conducted. A second phase of the project is foreseen to be launched in the near future (OECD-BIP2).

  18. On the potential application of land surface models for drought monitoring in China

    Science.gov (United States)

    Zhang, Liang; Zhang, Huqiang; Zhang, Qiang; Li, Yaohui; Zhao, Jianhua

    2017-05-01

    The potential of using land surface models (LSMs) to monitor near-real-time drought has not been fully assessed in China yet. In this study, we analyze the performance of such a system with a land surface model (LSM) named the Australian Community Atmosphere Biosphere Land Exchange model (CABLE). The meteorological forcing datasets based on reanalysis products and corrected by observational data have been extended to near-real time for semi-operational trial. CABLE-simulated soil moisture (SM) anomalies are used to characterize drought spatial and temporal evolutions. One outstanding feature in our analysis is that with the same meteorological data, we have calculated a range of drought indices including Standardized Precipitation Index (SPI), Standardized Precipitation-Evapotranspiration Index (SPEI), Palmer Drought Severity Index (PDSI). We have assessed the similarity among these indices against observed SM over a number of regions in China. While precipitation is the dominant factor in the drought development, relationships between precipitation, evaporation, and soil moisture anomalies vary significantly under different climate regimes, resulting in different characteristics of droughts in China. The LSM-based trial system is further evaluated for the 1997/1998 drought in northern China and 2009/2010 drought in southwestern China. The system can capture the severities and temporal and spatial evolutions of these drought events well. The advantage of using a LSM-based drought monitoring system is further demonstrated by its potential to monitor other consequences of drought impacts in a more physically consistent manner.

  19. 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

  20. The effect of light-cured nanofilled composite resin shades on their under-surface temperature

    Science.gov (United States)

    Hanum, U. A.; Herda, E.; Indrani, D. J.

    2017-08-01

    The objective of this study was to observe the effect of shades of light-cured nanofilled composite resins on their under-surface temperature. Resin composites specimens of shades bright, medium, and dark shade were obtained from a cylindrical mold. While polymerizing using a curing unit, the under-surface temperature was determined at the bottom of the specimens using a thermocouple wire 20 sec after the start. Results showed that the under-surface temperature of the darker shade specimens were relatively higher that those of the brighter shades with significant diffferences between the resin composites of different shades. To conlude, the under-surface temperature of the light-cured nanofilled resin composites raised from the brighter to the darker shades.

  1. Ab initio potential energy and dipole moment surfaces for CS2: determination of molecular vibrational energies.

    Science.gov (United States)

    Pradhan, Ekadashi; Carreón-Macedo, José-Luis; Cuervo, Javier E; Schröder, Markus; Brown, Alex

    2013-08-15

    The ground state potential energy and dipole moment surfaces for CS2 have been determined at the CASPT2/C:cc-pVTZ,S:aug-cc-pV(T+d)Z level of theory. The potential energy surface has been fit to a sum-of-products form using the neural network method with exponential neurons. A generic interface between neural network potential energy surface fitting and the Heidelberg MCTDH software package is demonstrated. The potential energy surface has also been fit using the potfit procedure in MCTDH. For fits to the low-energy regions of the potential, the neural network method requires fewer parameters than potfit to achieve high accuracy; global fits are comparable between the two methods. Using these potential energy surfaces, the vibrational energies have been computed for the four most abundant CS2 isotopomers. These results are compared to experimental and previous theoretical data. The current potential energy surfaces are shown to accurately reproduce the low-lying vibrational energies within a few wavenumbers. Hence, the potential energy and dipole moments surfaces will be useful for future study on the control of quantum dynamics in CS2.

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    Spitsbergen Current (WSC) differ with regards to temperature, salinity and optical properties. We present data on absorption properties of CDOM and particles across the Fram Strait (along 79° N), comparing Polar and Atlantic surface waters in September 2009 and 2010. CDOM absorption of Polar water in the EGC...... budget in the upper 0-10m shifts across Fram Strait. Under water spectral irradiance profiles were generated using ECOLIGHT 5.4.1 and the results indicate that the shift in composition between dissolved and particulate material does not influence substantially the penetration of photosynthetic active...... radiation (PAR, 400-700nm), but does result in notable differences in ultraviolet (UV) light penetration, with higher attenuation in the EGC. Future changes in the Arctic Ocean system will likely affect EGC through diminishing sea-ice cover and potentially increasing CDOM export due to increase in river...

  3. Influence of electrolytes on growth, phototropism, nutation and surface potential in etiolated cucumber seedlings

    Science.gov (United States)

    Spalding, E. P.; Cosgrove, D. J.

    1993-01-01

    A variety of electrolytes (10-30 mol m-3) increased the relative growth rate of etiolated cucumber (Cucumis sativus L. cv. Burpee's Pickler) hypocotyls by 20-50% relative to water-only controls. The nonelectrolyte mannitol inhibited growth by 10%. All salts tested were effective, regardless of chemical composition or valence. Measurements of cell-sap osmolality ruled out an osmotic mechanism for the growth stimulation by electrolytes. This, and the nonspecificity of the response, indicate that an electrical property of the solutions was responsible for their growth-stimulating activity. Measurements of surface electrical potential supported this reasoning. Treatment with electrolytes also enhanced nutation and altered the pattern of phototropic curvature development. A novel analytical method for quantitating these effects on growth was developed. The evidence indicates that electrolytes influence an electrophysiological parameter that is involved in the control of cell expansion and the coordination of growth underlying tropisms and nutations.

  4. Exploring confidence and uncertainty in projections of potential marine ecosystem stressors under climate change

    Science.gov (United States)

    Froelicher, T. L.; Rodgers, K. B.; Stock, C. A.; Cheung, W. W. L.

    2016-02-01

    Marine ecosystems are increasingly stressed by human-induced climate change affecting their physical and biogeochemical environment. Future projections of potential marine ecosystem stressors - including warming, acidification, nutrient availability and declining oxygen levels-are inherently uncertain, however, complicating assessments of climate change impacts. Here we combine data from a novel 30-member ensemble simulation from the GFDL's Earth System Model with data from CMIP5 Earth System models that were run under a high- and low-carbon-emissions scenario to assess the different sources of uncertainty (internal, model and scenario) in projections of marine ecosystem drivers.We show that the uncertainty in century-scale global and regional surface pH projections is dominated by scenario uncertainty, highlighting the critical importance of policy decisions on carbon emissions. In contrast, uncertainty in century-scale sea surface temperature projections in polar regions, oxygen levels in low oxygen waters, and regional nutrient availability is dominated by model uncertainty, underscoring that overcoming deficiencies in scientific understanding and improved process representation in Earth System Models are critical for making more robust predictions. For smaller spatial and temporal scales, uncertainty associated with internal variability also constitutes an important source of uncertainty, suggesting irreducible uncertainty inherent in these projections. We also show that changes in the combined multiple ecosystem drivers emerges from the noise in 44% of the ocean in the next decade and in 57% of the ocean by the end of the century following a high carbon emissions scenario. Changes in pH and sea surface temperature can be reduced substantially and rapidly by the end of 21st century with aggressive carbon emission mitigation, but only marginally for oxygen and net primary productivity. Implications for downscaling of Earth system model output and for projecting

  5. [Near surface CO2 concentration and its quantitative relationship with character of underlying surface in Shanghai City, China].

    Science.gov (United States)

    Pan, Chen; Zhu, Xi-yang; Jia, Wen-xiao; Yang, Fang; Liu, Ming; Xiang, Wei-ning

    2015-07-01

    Land use change and fossil fuel combustion due to urbanization have a significant effect on global carbon cycle and climate change. It's important to have an explicit understanding of the spatial distribution of CO2 to recognize and control GHG emission, which is helpful to reduce human-induced contribution to global climate change. The study area of this project was set in the city of Shanghai with intensive human activity and rapid urbanization. The monitoring of near surface CO2 concentration along 3 transects was conducted across an urban-rural gradient by means of near infrared gas analyzer Li-840A in spring, 2014. Remote sensing data were also used to derive underlying surface information. Further quantitative analysis of the mechanism of CO2 concentration's response to the characteristics of underlying surface was presented in this paper. The results showed that the average near surface CO2 concentration was (443.4±22.0) µmol . mol-1. CO2 concentration in city center was in average 12.5% (52.5 µLmol . mol-1) higher than that in the suburban area. Also, CO2 concentration showed a significant spatial differentiation, with the highest CO2 concentration in the northwest, the second highest in the southwest, and the lowest in the southeast, which was in accordance with the urbanization level of the underlying surface. The results revealed that the vegetation coverage rate (CVeg) was an important indicator to describe near surface CO2 concentration with a negative correlation, and the impervious surface area coverage rate (CISA) had lower explanatory power with a positive correlation. The study also found that the determination coefficient (R2) between CO2 concentration (CCO2) and CISA or CVeg achieved its highest value when the buffer distance was 5 km, and their quantitative relationships be described by a stepwise regression equation: CCO2=0.32CISA-0.89CVeg+445.13 (R2 =0.66, P<0.01).

  6. Superhydrophobic stability of nanotube array surfaces under impact and static forces.

    Science.gov (United States)

    Zhu, Lin; Shi, Pan; Xue, Jian; Wang, Yuanyi; Chen, Qingmin; Ding, Jianfu; Wang, Qingjun

    2014-06-11

    The surfaces of nanotube arrays were coated with poly(methyl methacrylate) (PMMA) using an imprinting method with an anodized alumina membrane as the template. The prepared nanotube array surfaces then either remained untreated or were coated with NH2(CH2)3Si(OCH3)3(PDNS) or CF3(CF2)7CH2CH2Si(OC2H5)3 (PFO). Thus, nanotube arrays with three different surfaces, PDNS, PMMA (without coating), and PFO, were obtained. All three surfaces (PDNS, PMMA, and PFO) exhibited superhydrophobic properties with contact angles (CA) of 155, 166, and 168°, respectively, and their intrinsic water contact angles were 30, 79, and 118°, respectively. The superhydrophobic stabilities of these three surfaces were examined under dynamic impact and static pressures in terms of the transition from the Cassie-Baxter mode to the Wenzel mode. This transition was determined by the maximum pressure (p(max)), which is dependent on the intrinsic contact angle and the nanotube density of the surface. A p(max) greater than 10 kPa, which is sufficiently large to maintain stable superhydrophobicity under extreme weather conditions, such as in heavy rain, was expected from the PFO surface. Interestingly, the PDNS surface, with an intrinsic CA of only 30°, also displayed superhydrophobicity, with a CA of 155°. This property was partially maintained under the dynamic impact and static pressure tests. However, under an extremely high pressure (0.5 MPa), all three surfaces transitioned from the Cassie-Baxter mode to the Wenzel mode. Furthermore, the lost superhydrophobicity could not be recovered by simply relieving the pressure. This result indicates that the best way to maintain superhydrophobicity is to increase the p(max) of the surface to a value higher than the applied external pressure by using low surface energy materials and having high-density binary nano-/microstructures on the surface.

  7. The porous surface model, a novel experimental system for online quantitative observation of microbial processes under unsaturated conditions

    DEFF Research Database (Denmark)

    Dechesne, Arnaud; Or, D.; Gulez, Gamze

    2008-01-01

    of bacterial growth and activity under controlled unsaturated conditions. Bacteria are inoculated on a porous ceramic plate, wetted by a liquid medium. The thickness of the liquid film at the surface of the plate is set by imposing suction, corresponding to soil matric potential, to the liquid medium......Water is arguably the most important constituent of microbial microhabitats due to its control of physical and physiological processes critical to microbial activity. In natural environments, bacteria often live on unsaturated surfaces, in thin (micrometric) liquid films. Nevertheless...

  8. 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.

  9. Re-modeling Chara action potential: II. The action potential form under salinity stress

    Directory of Open Access Journals (Sweden)

    Mary Jane Beilby

    2017-04-01

    Full Text Available In part I we established Thiel-Beilby model of the Chara action potential (AP. In part II the AP is investigated in detail at the time of saline stress. Even very short exposure of salt-sensitive Chara cells to artificial pond water with 50 mM NaCl (Saline APW modified the AP threshold and drastically altered the AP form. Detailed modeling of 14 saline APs from 3 cells established that both the Ca2+ pump and the Ca2+ channels on internal stores seem to be affected, with the changes sometimes cancelling and sometimes re-enforcing each other, leading to APs with long durations and very complex forms. The exposure to salinity offers further insights into AP mechanism and suggests future experiments. The prolonged APs lead to greater loss of chloride and potassium ions, compounding the effects of saline stress.

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

    Science.gov (United States)

    Liao, Ting-Wei; Verbruggen, Sammy W; Claes, Nathalie; Yadav, Anupam; Grandjean, Didier; Bals, Sara; Lievens, Peter

    2018-01-08

    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.

  11. Surface-wave potential for triggering tectonic (nonvolcanic) tremor-corrected

    Science.gov (United States)

    Hill, David P.

    2012-01-01

    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 are 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 megathrust and the San Andreas fault (SAF) in central California resulting from shear failure on weak faults (apparent friction is μ* ≤ 0:2). Documented instances of tremor triggered by surface waves with strike-parallel incidence along the Nankai megathrust beneath Shikoku, Japan, however, are 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 (μ ~ 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.

  12. Effects of flexoelectricity and surface elasticity on piezoelectric potential in a bent ZnO nanowire

    Science.gov (United States)

    Zhang, Shuangzhe; Yao, Haiyan; Fan, Wenliang; Hao, Yu; Wu, Xudong; Hou, Dongyuan

    2017-01-01

    In this work, a rapid model is established to study the effects of flexoelectricity and surface elasticity on the piezoelectric potential of a bent ZnO nanowire. Based on the piezoelectric theory and core-surface model, the distribution of piezoelectric potential of the ZnO nanowire is investigated. The analytical solution shows that the flexoelectricity and surface elasticity both significantly influence the piezoelectric potential. However, the effect of flexoelectricity is longitudinal dependent, which vanishes on the top side of nanowire, but only left surface elasticity effect on the potential. Simulation results show that the maximum value of potential on the top side of nanowire is about ± 220.5mV, of which result is lower compared to other theoretical models, but it should be more reasonable.

  13. Potential sputtering from a Si surface by very highly charged ion impact

    International Nuclear Information System (INIS)

    Tona, Masahide; Watanabe, Hirofumi; Takahashi, Satoshi; Nakamura, Nobuyuki; Yoshiyasu, Nobuo; Sakurai, Makoto; Yamada, Chikashi; Ohtani, Shunsuke

    2007-01-01

    We have observed radiation effect in collision of slow highly charged ions with the following target materials; a SiO 2 thin film, a Si(1 1 1)-(7 x 7) surface and a hydrogen terminated Si(1 1 1)-(1 x 1) surface. Secondary ion mass spectrometry and scanning tunneling microscopy revealed some features due to 'potential sputtering'; (a) strong dependence of secondary particle emission on the surface condition, (b) high yield of positive ion emission including cluster fragments and (c) creation of nanometer sized surface structure. The mechanism for the potential sputtering is briefly discussed, based on the 'Coulomb explosion' model

  14. Cardiac Body Surface Potentials in Rats with Experimental Pulmonary Hypertension during Ventricular Depolarization.

    Science.gov (United States)

    Suslonova, O V; Smirnova, S L; Roshchevskaya, I M

    2016-11-01

    The spatial and the amplitude-temporal parameters of cardiac body surface potentials were examined in female Wistar rats with experimental pulmonary hypertension during ventricular depolarization. The cardiac body surface potentials have been led from 64 subcutaneous electrodes evenly distributed across the chest surface prior to and 4 weeks after subcutaneous injection of a single dose of monocrotaline (60 mg/kg). Right ventricular hypertrophy and electrophysiological remodeling of the heart developed in rats with experimental pulmonary hypertension in 4 weeks after monocrotaline injection; these changes led to a significant increase in amplitude and temporal characteristics of the cardioelectric field on the body surface in comparison with the initial state.

  15. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering.

    Science.gov (United States)

    Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S; Techert, Simone; Strocov, Vladimir N; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

    2016-01-29

    Thermally driven chemistry as well as materials' functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

  16. Effect of remote sea surface temperature change on tropical cyclone potential intensity.

    Science.gov (United States)

    Vecchi, Gabriel A; Soden, Brian J

    2007-12-13

    The response of tropical cyclone activity to global warming is widely debated. It is often assumed that warmer sea surface temperatures provide a more favourable environment for the development and intensification of tropical cyclones, but cyclone genesis and intensity are also affected by the vertical thermodynamic properties of the atmosphere. Here we use climate models and observational reconstructions to explore the relationship between changes in sea surface temperature and tropical cyclone 'potential intensity'--a measure that provides an upper bound on cyclone intensity and can also reflect the likelihood of cyclone development. We find that changes in local sea surface temperature are inadequate for characterizing even the sign of changes in potential intensity, but that long-term changes in potential intensity are closely related to the regional structure of warming; regions that warm more than the tropical average are characterized by increased potential intensity, and vice versa. We use this relationship to reconstruct changes in potential intensity over the twentieth century from observational reconstructions of sea surface temperature. We find that, even though tropical Atlantic sea surface temperatures are currently at a historical high, Atlantic potential intensity probably peaked in the 1930s and 1950s, and recent values are near the historical average. Our results indicate that--per unit local sea surface temperature change--the response of tropical cyclone activity to natural climate variations, which tend to involve localized changes in sea surface temperature, may be larger than the response to the more uniform patterns of greenhouse-gas-induced warming.

  17. 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 various...... transition-metal surfaces and show that classical nuclear dynamics does not suffice for propagation in the excited state. We present a simple Hamiltonian describing the system with parameters obtained from the excited-state potential energy surface and show that this model can describe desorption dynamics...... in both the DIET and DIMET regimes and reproduce the power-law behavior observed experimentally. We observe that the internal stretch degree of freedom in the molecules is crucial for the energy transfer between the hot electrons and the molecule when the coupling to the surface is strong....

  18. Surface potential effects in low-energy current image diffraction patterns observed on the Al(001) surface

    International Nuclear Information System (INIS)

    Fine structure observed in high-resolution low-energy electron diffraction (LEED) measurements near the energy threshold for emergence of new beams has been attributed to surface barrier effects. Recently, the surface barrier has been suggested as the source of the fine structure observed in current image diffraction (CID) patterns obtained by rastering the primary beam across an Al(001) crystal surface at a constant energy. This suggestion was based on kinematic arguments which correlated the emergence angle for a new electron beam with the observed structure in the CID pattern. In this work, the angular dependence of the elastic component of the total crystal reflectivity is calculated at constant energy. The calculations are based on full dynamical theories such as used in LEED but incorporating different surface barrier models to account for the saturating image potential. The results are compared with the experimental CID results

  19. Mixed Potential Energy Surfaces of the Ultrafast Isomerization of Retinal in Bacteriorhodopsin

    OpenAIRE

    Prokhorenko Valentyn I.; Morizumi Takefumi; Halpin Alexei; Johnson Philip J. M.; Ernst Oliver P.; Dwayne Miller R. J.

    2013-01-01

    We observe, using electronic two-dimensional photon echo spectroscopy, that the cis and trans potential energy surfaces of the ultrafast isomerization of retinal in bacteriorhodopsin are mixed via the hydrogen out of plane (HOOP) mode.

  20. Mixed Potential Energy Surfaces of the Ultrafast Isomerization of Retinal in Bacteriorhodopsin

    Directory of Open Access Journals (Sweden)

    Prokhorenko Valentyn I.

    2013-03-01

    Full Text Available We observe, using electronic two-dimensional photon echo spectroscopy, that the cis and trans potential energy surfaces of the ultrafast isomerization of retinal in bacteriorhodopsin are mixed via the hydrogen out of plane (HOOP mode.

  1. 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...

  2. Analysis of Surface Roughening in AA6111 Automotive Sheet Under Pure Bending

    Science.gov (United States)

    Shi, Y.; Zhao, P. Z.; Jin, H.; Wu, P. D.; Lloyd, D. J.

    2016-02-01

    The finite element method is used to numerically simulate the topographic development in an aluminum sheet, AA6111, under pure bending. The measured electron backscatter diffraction data are directly incorporated into the finite element model, and the constitutive response at an integration point is described by the single crystal plasticity theory. The effects of strain-rate sensitivity, work hardening, and imposed initial surface roughness on surface roughening are studied. It is found that the grains in top surface layers of the sheet play a big role in controlling the outer surface roughness due to the strain gradient across sheet thickness in bending, while the grain size and texture of the surface layers have a direct impact on finishing surface qualities.

  3. First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

    OpenAIRE

    Ahmad, Faozan

    2016-01-01

    We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correla...

  4. 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.

  5. The sand extraction potential of embedded land surface lowering in the Netherlands

    NARCIS (Netherlands)

    Meulen, M.J. van der; Kleine, M.P.E. de; Veldkamp, J.G.; Dubelaar, C.W.; Pietersen, H.S.

    2004-01-01

    In the Netherlands, mineral extraction by means of dredging or quarrying meets with considerable societal resistance. Land surface lowering prior to large land reconstruction projects may raise fewer objections. We have calculated the potential yields of sand and gravel from land surface lowering

  6. The sand extraction potential of embedded land surface lowering in the Netherlands

    NARCIS (Netherlands)

    Van der Meulen, M.J.; De Kleine, M.P.E.; Veldkamp, J.G.; Dubbelaar, C.W.; Pietersen, H.S.

    2004-01-01

    In the Netherlands, mineral extraction by means of dredging or quarrying meets with considerable societal resistance. Land surface lowering prior to large land reconstruction projects may raise fewer objections. We have calculated the potential yields of sand and gravel form land surface lowering

  7. Characterization of the surface of protein-adsorbed dental materials by wetting and streaming potential measurements

    NARCIS (Netherlands)

    Matsumura, H.; Kawasaki, K.; Okumura, N.; Kambara, M.; Norde, W.

    2003-01-01

    In this study we have elucidated the water-wettability and the electrokinetic surface potential of protein-covered dental materials. The proteins used here as typical proteins were human serum albumin and lysozyme from hen*s egg. The wettability (hydrophobicity/hydrophilicity) and the surface

  8. Characterization of the surface of protein-adsorbed dental materials by wetting and streaming potential measurements

    NARCIS (Netherlands)

    Matsumura, H; Kawasaki, K; Okumura, N; Kambara, M; Norde, W

    2003-01-01

    In this study we have elucidated the water-wettability and the electrokinetic surface potential of protein-covered dental materials. The proteins used here as typical proteins were human serum albumin and lysozyme from hen's egg. The wettability (hydrophobicity/hydrophilicity) and the surface

  9. Simulating the Effects of Surface Roughness on Reinforced Concrete T Beam Bridge under Single and Multiple Vehicles

    Directory of Open Access Journals (Sweden)

    Rahul Kalyankar

    2016-01-01

    Full Text Available This research focuses on the application of the spatial system of finite element modeling for the vehicle-bridge interaction on reinforced concrete US Girder Bridge in order to obtain the effect of surface roughness. Single vehicle and multiple vehicles on reinforced concrete T beam bridge were studied with variable surface roughness profiles. The effects of six different surface roughness profiles (very good, good, measured, average, poor, and very poor were investigated for vehicle-bridge interaction. The values of the Dynamic Amplification Factor (DAF were obtained for single and multiple vehicles on T Beam Bridge for different surface roughness profiles, along with the distances between the axles of heavy vehicle. It was observed that when the bridge has very good, good, measured, and average surface roughness, the DAF values for the single vehicle over the bridge were observed to be within acceptable limits specified by AASHTO. However, for the bridge with multiple vehicles only very good and measured surface roughness profiles showed a DAF and vehicle axle distances within the acceptable limits. From the current studies, it was observed that the spatial system showed reliable responses for predicting the behavior of the bridge under variable road surface roughness conditions and was reliable in vehicle axle detection, and therefore, it has a potential to be use for realistic simulations.

  10. Projecting Wind Energy Potential Under Climate Change with Ensemble of Climate Model Simulations

    Science.gov (United States)

    Jain, A.; Shashikanth, K.; Ghosh, S.; Mukherjee, P. P.

    2013-12-01

    Recent years have witnessed an increasing global concern over energy sustainability and security, triggered by a number of issues, such as (though not limited to): fossil fuel depletion, energy resource geopolitics, economic efficiency versus population growth debate, environmental concerns and climate change. Wind energy is a renewable and sustainable form of energy in which wind turbines convert the kinetic energy of wind into electrical energy. Global warming and differential surface heating may significantly impact the wind velocity and hence the wind energy potential. Sustainable design of wind mills requires understanding the impacts of climate change on wind energy potential, which we evaluate here with multiple General Circulation Models (GCMs). GCMs simulate the climate variables globally considering the greenhouse emission scenarios provided as Representation Concentration path ways (RCPs). Here we use new generation climate model outputs obtained from Coupled model Intercomparison Project 5(CMIP5). We first compute the wind energy potential with reanalysis data (NCEP/ NCAR), at a spatial resolution of 2.50, where the gridded data is fitted to Weibull distribution and with the Weibull parameters, the wind energy densities are computed at different grids. The same methodology is then used, to CMIP5 outputs (resultant of U-wind and V-wind) of MRI, CMCC, BCC, CanESM, and INMCM4 for historical runs. This is performed separately for four seasons globally, MAM, JJA, SON and DJF. We observe the muti-model average of wind energy density for historic period has significant bias with respect to that of reanalysis product. Here we develop a quantile based superensemble approach where GCM quantiles corresponding to selected CDF values are regressed to reanalysis data. It is observed that this regression approach takes care of both, bias in GCMs and combination of GCMs. With superensemble, we observe that the historical wind energy density resembles quite well with

  11. Quantifying soil surface photolysis under conditions simulating water movement in the field: a new laboratory test design.

    Science.gov (United States)

    Hand, Laurence H; Nichols, Carol; Kuet, Sui F; Oliver, Robin G; Harbourt, Christopher M; El-Naggar, Essam M

    2015-10-01

    Soil surface photolysis can be a significant dissipation pathway for agrochemicals under field conditions, although it is assumed that such degradation ceases once the agrochemical is transported away from the surface following rainfall or irrigation and subsequent drainage of soil porewater. However, as both downward and upward water movements occur under field conditions, relatively mobile compounds may return to the surface, prolonging exposure to ultraviolet light and increasing the potential for degradation by photolysis. To test this hypothesis, a novel experimental system was used to quantify the contribution of photolysis to the overall dissipation of a new herbicide, bicyclopyrone, under conditions that mimicked field studies more closely than the standard laboratory test guidance. Soil cores were taken from 3 US field study sites, and the surfaces were treated with [(14) C]-bicyclopyrone. The radioactivity was redistributed throughout the cores using a simulated rainfall event, following which the cores were incubated under a xenon-arc lamp with continuous provision of moisture from below and a wind simulator to induce evaporation. After only 2 d, most of the test compound had returned to the soil surface. Significantly more degradation was observed in the irradiated samples than in a parallel dark control sample. Degradation rates were very similar to those observed in both the thin layer photolysis study and the field dissipation studies and significantly faster than in the soil metabolism studies conducted in the dark. Thus, for highly soluble, mobile agrochemicals, such as bicyclopyrone, photolysis is not terminated permanently by rainfall or irrigation but can resume following transport to the surface in evaporating water. © 2015 SETAC.

  12. SURFACE FINISH WHEN THREADING TITANIUM-BASED ALLOY UNDER DRY MACHINING

    Directory of Open Access Journals (Sweden)

    Siti Hartini Hamdan

    2014-12-01

    Full Text Available This paper discusses the quality of surface finish when threading titanium-based alloy under dry condition. The quality of surface finish was studied at various cutting parameters and at the two extreme stages of the machining process, i.e. at the beginning and end of the process. The objective is to evaluate the effect of a worn-out tool on the quality of surface finish. PVD-coated carbide tools were used in this study. Experiments were conducted at two cutting speeds, 35 and 55 m/min, two depths of cut, 0.2 and 0.25 mm, and a constant pitch of 2.0 mm. The tool wear and the quality of surface finish were inspected visually by microscope. The tool’s flank wear was measured gradually and machining was stopped when the flank wear reached the rejection criterion of0.3 mm. The microstructure beneath the machined surface was also evaluated. It was found that, at the beginning of machining, there was only a feed mark on the surface finish. When the machining was prolonged until the tools reached the rejection criterion, a bad surface finish was produced. Metal debris, surface cavities and a boundary crack were observed. Results show that machining with a worn-out tool can cause microstructure alteration beneath the machined surface. The selection of cutting parameters and monitoring of tool wear are crucial in order to obtain a good surface finish. Characterization of the surface finish with respect to the threading process under a dry condition would ultimately help in the development of suitable parameters for machining titanium-based alloys. Surface finish, microstructure, dry machining

  13. Hydrophobicity, surface tension, and zeta potential measurements of glass-reinforced hydroxyapatite composites.

    Science.gov (United States)

    Lopes, M A; Monteiro, F J; Santos, J D; Serro, A P; Saramago, B

    1999-06-15

    Wettability and zeta potential studies were performed to characterize the hydrophobicity, surface tension, and surface charge of P2O5-glass-reinforced hydroxyapatite composites. Quantitative phase analysis was performed by the Rietveld method using GSAS software applied to X-ray diffractograms. Surface charge was assessed by zeta potential measurements. Protein adsorption studies were performed using vitronectin. Contact angles and surface tensions variation with time were determined by the sessile and pendent drop techniques, respectively, using ADSA-P software. The highest (-18.1 mV) and lowest (-28.7 mV) values of zeta potential were found for hydroxyapatite (HA) and beta-tricalcium phosphate (beta-TCP), respectively, with composite materials presenting values in between. All studied bioceramic materials showed similar solid surface tension. For HA and beta-TCP, solid surface tensions of 46.7 and 45.3 mJ/m2, respectively, were obtained, while composites presented intermediate surface tension values. The dispersive component of surface tension was the predominant one for all materials studied. Adhesion work values between the vitronectin solution and HA and beta-TCP were found to be 79.8 and 88.0 mJ/m2, respectively, while the 4.0 wt % glass composites showed slightly lower values than the 2.5 wt % ones. The presence of beta-TCP influenced surface charge, hydrophobicity, and protein adsorption of the glass-reinforced HA composites, and therefore indirectly affected cell-biomaterial interactions.

  14. 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.

  15. 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....... SCE) in phosphate buffer pH 7.7. The peak half-widths are about 25 mV at a scan rate of 10 mV s(-1). This is much smaller than for a one-electron Faradaic process (90.6 mV) under similar conditions. The coverage of homocysteine is 6.1 (+/- 0.2) x 10(-10) Mol cm(-2), or 5.9 x 10(-5) C cm(-2), from Au...... 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...

  16. Protein hydrolysate from turkey meat and optimization of its antioxidant potential by response surface methodology.

    Science.gov (United States)

    Wang, Daoying; Shahidi, Fereidoon

    2018-05-01

    The objective of this research was to optimize antioxidant potential of hydrolyzed protein using Flavourzyme assisted hydrolysis of turkey meat and compare the antioxidant activity of hydrolysates from turkey meat, chicken, and beef. Response surface methodology (RSM) was used to determine the optimal Flavourzyme hydrolysis conditions for preparation of hydrolysate from turkey meat, which were at a temperature of 50.09°C, pH of 5.42, and processing time of 1.08 hours. For comparison, antioxidant activities of the hydrolysate from turkey meat, chicken, and beef under the optimum conditions were determined using reducing power, 2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) radical cation, hydroxyl radical, and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activities. The antioxidant activity of turkey meat and chicken meat was significantly higher than that of beef (P turkey meat, indicating the potential use of it as a functional food ingredient with shelf-life extension purposes.

  17. 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.

  18. 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.

  19. 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).

  20. Heat transfer tests under forced convection conditions with high wettable heater surface

    Energy Technology Data Exchange (ETDEWEB)

    Mitsutake, Toru; Morooka, Shin-ichi; Miura, Shigeru; Akiba, Miyuki; Sato, Hisaki; Shirakawa, Ken-etsu; Oosato, Tetsuo; Yamamoto, Seiji [Toshiba Co., Kanagawa (Japan)

    2002-07-01

    Under forced convection and atmospheric pressure conditions, heat transfer tests were performed using the annulus channel of a heater rod with highly wettable surface. Improvement of boiling heat transfer requires that the cooling liquid can contact the heating surface, or a high-wettability heating surface, even if a vapor bubble layer is generated on the surface. >From this point of view, high-wettable heating surface was studied. As oxide semiconductor-coated materials are highly-wettable, we made a TiO{sub 2} coated heater rod. TiO{sub 2} coated surface has a high-wettability, in terms of contact angle and Leidenfrost temperature. The boiling curve was measured with and without TiO coated surface. The results showed difference between with and without TiO{sub 2} coating. TiO{sub 2} coating rod showed lower boiling onset heat flux, wider nucleate boiling region and higher critical heat flux than without coating. In summary, high wettablity heater surface produced higher boiling heat transfer characteristics under forced convection conditions. (author)

  1. Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.

    Science.gov (United States)

    Eisfeld, Wolfgang; Vieuxmaire, Olivier; Viel, Alexandra

    2014-06-14

    A scheme to produce accurate full-dimensional coupled diabatic potential energy surfaces including dissociative regions and suitable for dynamical calculations is proposed. The scheme is successfully applied to model the two-sheeted surface of the (2)E″ state of the NO3 radical. An accurate potential energy surface for the NO₃⁻ anion ground state is developed as well. Both surfaces are based on high-level ab initio calculations. The model consists of a diabatic potential matrix, which is expanded to higher order in terms of symmetry polynomials of symmetry coordinates. The choice of coordinates is key for the accuracy of the obtained potential energy surfaces and is discussed in detail. A second central aspect is the generation of reference data to fit the expansion coefficients of the model for which a stochastic approach is proposed. A third ingredient is a new and simple scheme to handle problematic regions of the potential energy surfaces, resulting from the massive undersampling by the reference data unavoidable for high-dimensional problems. The final analytical diabatic surfaces are used to compute the lowest vibrational levels of NO₃⁻ and the photo-electron detachment spectrum of NO₃⁻ leading to the neutral radical in the (2)E″ state by full dimensional multi-surface wave-packet propagation for NO3 performed using the Multi-Configuration Time Dependent Hartree method. The achieved agreement of the simulations with available experimental data demonstrates the power of the proposed scheme and the high quality of the obtained potential energy surfaces.

  2. Electrostatic potential variation on the flux surface and its impact on impurity transport

    Science.gov (United States)

    García-Regaña, J. M.; Beidler, C. D.; Kleiber, R.; Helander, P.; Mollén, A.; Alonso, J. A.; Landreman, M.; Maaßberg, H.; Smith, H. M.; Turkin, Y.; Velasco, J. L.

    2017-05-01

    The impurity transport in magnetically confined plasmas under some conditions finds neither quantitatively nor qualitatively a satisfactory theory-based explanation. This compromises the successful realization of thermo-nuclear fusion for energy production since impurity accumulation is known to be one of the causes that limits the plasma performance through radiative losses and plasma dilution. Under stellarator reactor-relevant conditions, accumulation is supported by the negative (inwards pointing) radial electric field which must arise to satisfy the ambipolarity constraint on the neoclassical particle fluxes. The high charge number of the impurities makes their transport particularly sensitive to the presence of electric fields and, consequently, the electrostatic potential variation on the flux surface, {Φ1} , which conventional neoclassical theory usually neglects, may contribute to the theoretical interpretation of experimental results not yet fully understood, e.g. Ida et al (2009 Phys. Plasmas 16 056111) and Yoshinuma et al (2009 Nucl. Fusion 49 062002). In the present work we have considered different stellarator configurations and assessed the impact that {Φ1} has on the radial particle transport of selected impurities. The results for LHD show that {Φ1} can strongly modify this transport, resulting in large deviations of the level of inward impurity flux predicted by the standard neoclassical theory in most cases. In Wendelstein 7-X, on the contrary, {Φ1} is significantly smaller and, for the parameters considered, its effect only appreciable for impurities with high charge number. Finally, in TJ-II the potential variation leads to appreciable changes of the impurity radial flux, although not to the extent its large amplitude might lead one to think. The dependence on the chosen parameters and open questions for future developments are discussed.

  3. Atomic scale modelling of Al and Ni(1 1 1) surface erosion under cluster impact

    CERN Document Server

    Zhurkin, E E

    2003-01-01

    We have studied sputtering of Al and Ni(1 1 1) surfaces under impact of Al sub N and Ni sub N clusters (1=13. The pronounced microcraters are formed in the impact region above a threshold cluster size of around N=13. As a sensitivity study, we show that interaction with electronic subsystem of the target has a strong influence on secondary emission, but almost does not affect the features of surface microstructure of irradiated target.

  4. Changes in gallium arsenide composition near surface under bombardment by Ar+ ions

    International Nuclear Information System (INIS)

    Bert, N.A.; Konnikov, S.G.; Korol'kov, A.V.; Pogrebitskij, K.Yu.

    1988-01-01

    Experimental data on changes in gallium arsenide chemical composition near surface under bombardment by Ar + ions with 5 keV energy are presented. It is shown that in the process described changes are observed in the chemical composition near surface, which result in formation of neighbouring regions with the ratios X Ga /X As >1 and X Ga /X As <1. This phenomenon may have important consequences when using ion beam processing in different technological methods and diagnostics

  5. Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians.

    Science.gov (United States)

    Zheng, Jingjing; Frisch, Michael J

    2017-12-12

    An efficient geometry optimization algorithm based on interpolated potential energy surfaces with iteratively updated Hessians is presented in this work. At each step of geometry optimization (including both minimization and transition structure search), an interpolated potential energy surface is properly constructed by using the previously calculated information (energies, gradients, and Hessians/updated Hessians), and Hessians of the two latest geometries are updated in an iterative manner. The optimized minimum or transition structure on the interpolated surface is used for the starting geometry of the next geometry optimization step. The cost of searching the minimum or transition structure on the interpolated surface and iteratively updating Hessians is usually negligible compared with most electronic structure single gradient calculations. These interpolated potential energy surfaces are often better representations of the true potential energy surface in a broader range than a local quadratic approximation that is usually used in most geometry optimization algorithms. Tests on a series of large and floppy molecules and transition structures both in gas phase and in solutions show that the new algorithm can significantly improve the optimization efficiency by using the iteratively updated Hessians and optimizations on interpolated surfaces.

  6. The PyPES library of high quality semi-global potential energy surfaces.

    Science.gov (United States)

    Sibaev, Marat; Crittenden, Deborah L

    2015-11-05

    In this article, we present a Python-based library of high quality semi-global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application in the testing of new potential energy surface construction algorithms and nuclear ro-vibrational structure theories. To this end, we provide the ability to generate the energy derivatives required for Taylor series expansions to sixth order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian, and normal mode coordinates. The PyPES package, along with FORTRAN, C, MATLAB and Mathematica wrappers, is available at http://sourceforge.net/projects/pypes-lib. © 2015 Wiley Periodicals, Inc.

  7. 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)

  8. Convection and surface tension profiles for aqueous droplet under microwave radiation

    Science.gov (United States)

    Kanazawa, Yushin; Asada, Masahiro; Asakuma, Yusuke; Honda, Itsuro; Phan, Chi; Parmar, Harisinh; Pareek, Vishnu; Evans, Geoffrey

    2014-08-01

    Application of microwave irradiation for chemical processes, such as emulsification and polymerization, has been reported [1,2]. Surfactant free emulsion can be produced with the help of microwave irradiation. Surface tension is an important property for the industrial process such as foaming/defoaming, wetting/dewetting and flotation. Similarly, the interfacial tension plays crucial role in separation and mixing process of two immiscible liquids, which are important unit operations of the fundamental chemical engineering. In practice, surface and interfacial tensions are often altered by introducing surfactants. In our previous research [3,4], specific property for surface tension of water droplet with salt under microwave radiation was found. For example, lower surface tension after the radiation was measured. The formation of nano-bubble will explain this behavior. Normally, the surface tension of aqueous solution increases with the salt concentration because cation and anion collect water molecule more strongly as a solvation. However, the exact mechanism of surface tension reduction by microwave radiation is not clear. We tried not only measurement of surface tension but also convection in the droplet during microwave radiation. This study investigates the influence of microwave on surface tension of aqueous solution. Moreover, relation between the concentration, temperature and droplet shape, which are related with surface tension.

  9. 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)

  10. 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

    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....... In addition, the effect of prior environmental stress (5% NaCl, low nutrient availability) on initial adhesion was investigated. The hydrophobicity of the investigated surfaces was determined by contact angle measurements and the surface properties of the investigated L. monocytogenes strains were determined...

  11. 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.

  12. 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.

  13. Fine powder flow under humid environmental conditions from the perspective of surface energy.

    Science.gov (United States)

    Karde, Vikram; Ghoroi, Chinmay

    2015-05-15

    The influence of humidity on surface energetics and flow behavior of fine pharmaceutical powders was investigated. Amorphous and crystalline fine powders with hydrophilic (Corn starch and Avicel PH105) and hydrophobic (ibuprofen) nature were considered for this study. The surface energy was determined using surface energy analyzer and flow behavior was measured in terms of unconfined yield stress (UYS) using a shear tester. The study showed that unlike hydrophobic ibuprofen powder, surface energy and flow of hydrophilic excipient powders were affected by relative humidity (RH). The Lifshitz-van der Waals dispersive (γ(LW)) component of surface energy barely changed with varying RH for all pharmaceutical powders. For hydrophilic excipients, the specific component of surface energy (γ(SP)) was found to increase with increasing RH. Furthermore, for these excipients, flow deterioration at elevated RH was observed due to increased capillary bridge formation. Detailed analysis showed that γ(SP) component of surface energy can be an effective indicator for flow behavior of fine powders under varying humid conditions. The present study also brought out the existence of different regimes of probable interparticle forces which dictate the bulk flow behavior of fine hydrophilic powder under humid conditions. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Infrared spectroscopy of the Ar-C2HD complex: Potential energy surfaces

    International Nuclear Information System (INIS)

    Bemish, R.J.; Miller, R.E.

    1996-01-01

    The argon-acetylene complex has been studied by a number of experimental and theoretical groups, with the aim in mind of determining an accurate potential energy surface for this system. Both microwave and infrared spectroscopy have provided detailed rotational and vibrational constants for this system. In addition, scattering experiments have been reported and ab initio calculation performed. Even with all of this, there are still some fundamental questions that remain unanswered with regards to the shape of the potential surface. The authors will review some of this work to outline the current situation. In the present study, the authors have obtained high resolution infrared spectra of the Ar-C 2 HD complex with the aim of providing additional molecular constants that could be used to help constrain the potential. Collocation calculations are reported, using a number of potential surfaces, for this and the normal isotopomer. This additional data helps to answer some of these open questions

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

    Science.gov (United States)

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

    2017-09-01

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

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

    Science.gov (United States)

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

    2017-04-01

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

  17. 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.

  18. The Effect of Images on Surface Potential and Resistance Calculation of Grounding Systems

    Directory of Open Access Journals (Sweden)

    MARTINS, A.

    2015-05-01

    Full Text Available In the grounding systems with a two layers soil, the calculation of the surface potential using the image method is sometimes impossible due to singularities, avoiding researchers to use the method for electrodes in the bottom layer. In the literature this problem solution is refereed as unreliable or solved with other more complex methods. This paper presents a new approach to calculate the surface potentials in a two. layer soil, for electrodes in the bottom layer, when images are at surface. The singularities in computing surface voltage, when the first image upwards lies at surface, are analysed and it's shown that a small change in top layer thickness allows an approximate solution. Surface potentials due to grid conductor are also considered and the values of resistance are compared with those from other methodologies. Singularities for a ground rod that crosses the two layers are also treated. The obtained values of resistance are not satisfactory, due to lower segments images that overlap the upper segments. This paper also proposes shifting the surface of the upper part of the ground rod, in the upper layer, or taking the modulus of the mutual resistance, to overcome this difficulty.

  19. Exploring surface landscapes with molecules: rotationally induced diffraction of H2on LiF(001) under fast grazing incidence conditions.

    Science.gov (United States)

    Del Cueto, M; Muzas, A S; Somers, M F; Kroes, G J; Díaz, C; Martín, F

    2017-06-28

    Atomic diffraction by surfaces under fast grazing incidence conditions has been used for almost a decade to characterize surface properties with more accuracy than with more traditional atomic diffraction methods. From six-dimensional solutions of the time-dependent Schrödinger equation, we show that diffraction of H 2 molecules under fast grazing incidence conditions could be even more informative for the characterization of ionic surfaces, due to the large anisotropic electrostatic interaction between the quadrupole moment of the molecule and the electric field created by the ionic crystal. Using the LiF(001) surface as a benchmark, we show that fast grazing incidence diffraction of H 2 strongly depends on the initial rotational state of the molecule, while rotationally inelastic processes are irrelevant. We demonstrate that, as a result of the anisotropy of the impinging projectile, initial rotational excitation leads to an increase in intensity of high-order diffraction peaks at incidence directions that satisfy precise symmetry constraints, thus providing a more detailed information on the surface characteristics than that obtained from low-order atomic diffraction peaks under fast grazing incidence conditions. As quadrupole-ion surface potentials are expected to accurately represent the interaction between H 2 and any surface with a marked ionic character, our analysis should be of general applicability to any of such surfaces. Finally, we show that a density functional theory description of the molecule-ion surface potential catches the main features observed experimentally.

  20. Evolution of surface sensible heat over the Tibetan Plateau under the recent global warming hiatus

    Science.gov (United States)

    Zhu, Lihua; Huang, Gang; Fan, Guangzhou; Qu, Xia; Zhao, Guijie; Hua, Wei

    2017-10-01

    Based on regular surface meteorological observations and NCEP/DOE reanalysis data, this study investigates the evolution of surface sensible heat (SH) over the central and eastern Tibetan Plateau (CE-TP) under the recent global warming hiatus. The results reveal that the SH over the CE-TP presents a recovery since the slowdown of the global warming. The restored surface wind speed together with increased difference in ground-air temperature contribute to the recovery in SH. During the global warming hiatus, the persistent weakening wind speed is alleviated due to the variation of the meridional temperature gradient. Meanwhile, the ground surface temperature and the difference in ground-air temperature show a significant increasing trend in that period caused by the increased total cloud amount, especially at night. At nighttime, the increased total cloud cover reduces the surface effective radiation via a strengthening of atmospheric counter radiation and subsequently brings about a clear upward trend in ground surface temperature and the difference in ground-air temperature. Cloud-radiation feedback plays a significant role in the evolution of the surface temperature and even SH during the global warming hiatus. Consequently, besides the surface wind speed, the difference in ground-air temperature becomes another significant factor for the variation in SH since the slowdown of global warming, particularly at night.

  1. Surface sensing and stress-signalling in Ulva and fouling diatoms - potential targets for antifouling: a review.

    Science.gov (United States)

    Thompson, Stephanie E M; Coates, Juliet C

    2017-05-01

    Understanding the underlying signalling pathways that enable fouling algae to sense and respond to surfaces is essential in the design of environmentally friendly coatings. Both the green alga Ulva and diverse diatoms are important ecologically and economically as they are persistent biofoulers. Ulva spores exhibit rapid secretion, allowing them to adhere quickly and permanently to a ship, whilst diatoms secrete an abundance of extracellular polymeric substances (EPS), which are highly adaptable to different environmental conditions. There is evidence, now supported by molecular data, for complex calcium and nitric oxide (NO) signalling pathways in both Ulva and diatoms being involved in surface sensing and/or adhesion. Moreover, adaptation to stress has profound effects on the biofouling capability of both types of organism. Targets for future antifouling coatings based on surface sensing are discussed, with an emphasis on pursuing NO-releasing coatings as a potentially universal antifouling strategy.

  2. Effect of Cyclic Loading on Surface Instability of Silicone Rubber under Compression

    Directory of Open Access Journals (Sweden)

    Zhonglin Li

    2017-04-01

    Full Text Available This work combines experiments and finite element simulations to study the effect of pre-imposed cyclic loading on surface instability of silicon rubber under compression. We first fabricate cuboid blocks of silicon rubber and pinch them cyclicly a few times. Then, an in-house apparatus is set to apply uniaxial compression on the silicon rubber under exact plane strain conditions. Surprisingly, we find multiple creases on the surface of silicone rubber, significantly different from what have been observed on the samples without the cyclic pinching. To reveal the underlying physics for these experimentally observed multiple creases, we perform detailed nanoindentation experiments to measure the material properties at different locations of the silicon rubber. The modulus is found to be nonuniform and varies along the thickness direction after the cyclic pinching. According to these experimental results, three-layer and multilayer finite element models are built with different materials properties informed by experiments. The three-layer finite element model can excellently explain the nucleation and pattern of multiple surface creases on the surface of compressed silicone rubber, in good agreement with experiments. Counterintuitively, the multilayer model with gradient modulus cannot be used to explain the multiple creases observed in our experiments. According to these simulations, the experimentally observed multiple creases should be attributed to a thin and stiff layer formed on the surface of silicon rubber after the pre-imposed cyclic loading.

  3. ForceFit: a code to fit classical force fields to ab-initio potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Henson, Neil Jon [Los Alamos National Laboratory; Waldher, Benjamin [WSU; Kuta, Jadwiga [WSU; Clark, Aurora [WSU; Clark, Aurora E [NON LANL

    2009-01-01

    The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under Unix and is written in C++, is an easy to use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.

  4. Surface Roughness Attenuation in EHL Line and Point Contacts under Conditions of Starved Lubrication

    NARCIS (Netherlands)

    Venner, C.H.; Hooke, C.J.; Snidle, R.W.; Evans, H.P.

    2006-01-01

    The authors have previously examined the effect of surface roughness in line and point EHL contacts and have shown that it is the ratio of the wavelength to the inlet pressure sweep that determines the degree of roughness attenuation under the contact. Because of this a single curve can be used to

  5. Enhanced polystyrene surface mobility under carbon dioxide at low temperature for nanoparticle embedding control

    NARCIS (Netherlands)

    Yang, Qiuyan; Xu, Qun; Loos, Katja

    2015-01-01

    The surface properties of polystyrene (PS) films under carbon dioxide (CO2) were studied via a particle embedding technique at quite a low temperature range (308 to 323 K) in which polystyrene is typically considered to be in a glassy state without CO2. Atomic force microscope (AFM) technique with a

  6. Surface temperature of wooden window frames under influence of solar radiation

    NARCIS (Netherlands)

    Castenmiller, C.J.J.

    2004-01-01

    Under influence of solar radiation the surface temperature of wooden window frames can reach values above 60 0C. High temperature can cause considerable tensions within the window frame; as a result joints can be cracked and rain water can penetrate into these joints. This penetration of rain water

  7. Potential evaporation estimation through an unstressed surface energy balance and its sensitivity to climate change

    Science.gov (United States)

    Barella-Ortiz, A.; Polcher, J.; Tuzet, A.; Laval, K.

    2013-06-01

    Potential evaporation (ETP) is a basic input for hydrological and agronomic models, as well as a key variable in most actual evaporation estimations. It has been approached through several diffusive and energy balance methods, out of which the Penman-Monteith equation is recommended as the standard one. In order to deal with the diffusive approach, ETP must be estimated at a sub-diurnal frequency, as currently done in land surface models (LSM). This study presents an improved method, developed in the ORCHIDEE LSM, which consists in estimating ETP through an unstressed surface energy balance (USEB method). The results confirm the quality of the estimation which is currently implemented in the model (Milly, 1992). ETP has also been estimated using a reference equation (computed at a daily time step) provided by the Food and Agriculture Organization (FAO). First, a comparison for a reference period under current climate conditions, shows that both formulations differ, specially in arid areas. However, they supply similar values when FAO's assumption of neutral stability conditions is relaxed, by replacing FAO's aerodynamic resistance by the model's one. Furthermore, if the vapour pressure deficit (VPD) estimated for FAO's equation, is substituted by ORCHIDEE's VPD or its humidity gradient, the daily mean estimate is further improved. In a second step, ETP's sensitivity to climate change is assessed comparing trends in both formulations for the 21st Century. It is found that the USEB method shows a higher sensitivity. Both VPD and the model's humidity gradient, as well as the aerodynamic resistance have been identified as key parameters in governing ETP trends. Finally, the sensitivity study is extended to three empirical approximations based on temperature, net radiation and mass transfer (Hargreaves, Priestley-Taylor and Rohwer, respectively). The sensitivity of these methods is compared to the USEB method's one to test if simplified equations are able to reproduce

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. Multi-dimensional characterization of electrostatic surface potential computation on graphics processors.

    Science.gov (United States)

    Daga, Mayank; Feng, Wu-Chun

    2012-04-12

    Calculating the electrostatic surface potential (ESP) of a biomolecule is critical towards understanding biomolecular function. Because of its quadratic computational complexity (as a function of the number of atoms in a molecule), there have been continual efforts to reduce its complexity either by improving the algorithm or the underlying hardware on which the calculations are performed. We present the combined effect of (i) a multi-scale approximation algorithm, known as hierarchical charge partitioning (HCP), when applied to the calculation of ESP and (ii) its mapping onto a graphics processing unit (GPU). To date, most molecular modeling algorithms perform an artificial partitioning of biomolecules into a grid/lattice on the GPU. In contrast, HCP takes advantage of the natural partitioning in biomolecules, which in turn, better facilitates its mapping onto the GPU. Specifically, we characterize the effect of known GPU optimization techniques like use of shared memory. In addition, we demonstrate how the cost of divergent branching on a GPU can be amortized across algorithms like HCP in order to deliver a massive performance boon. We accelerated the calculation of ESP by 25-fold solely by parallelization on the GPU. Combining GPU and HCP, resulted in a speedup of at most 1,860-fold for our largest molecular structure. The baseline for these speedups is an implementation that has been hand-tuned SSE-optimized and parallelized across 16 cores on the CPU. The use of GPU does not deteriorate the accuracy of our results.

  13. 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

  14. 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.

  15. Conduction abnormalities in the right ventricular outflow tract in Brugada syndrome detected body surface potential mapping.

    Science.gov (United States)

    Guillem, Maria S; Climent, Andreu M; Millet, Jose; Berne, Paola; Ramos, Rafael; Brugada, Josep; Brugada, Ramon

    2010-01-01

    Brugada syndrome (BrS) causes sudden death in patients with structurally normal hearts. Manifestation of BrS in the ECG is dynamical and most patients do not show unequivocal signs of the syndrome during ECG screening. We have obtained 67-lead body surface potential mapping recordings of 25 patients with BrS and analyzed their spatial distribution of surface potentials during ventricular activation. Six patients presented spontaneous type I ECGs during the recording. These patients showed non-dipolarities in isopotential maps at the right ventricular outflow tract (RVOT) region during the development of terminal R waves in right precordial leads. Same finding was observed in 95% of BrS patients not presenting a type I ECG. Conduction delay in the RVOT may be a consistent finding in BrS patients that can be identified by Body Surface Potential Mapping.

  16. Electric Field and Potential Distributions along Surface of Silicone Rubber Polymer Insulators Using Finite Element Method

    OpenAIRE

    B. Marungsri; W. Onchantuek; A. Oonsivilai

    2008-01-01

    This paper presents the simulation the results of electric field and potential distributions along surface of silicone rubber polymer insulators. Near the same leakage distance subjected to 15 kV in 50 cycle salt fog ageing test, alternate sheds silicone rubber polymer insulator showed better contamination performance than straight sheds silicone rubber polymer insulator. Severe surface ageing was observed on the straight sheds insulator. The objective of this work is to ...

  17. Dust generation mechanisms under powerful plasma impacts to the tungsten surfaces in ITER ELM simulation experiments

    International Nuclear Information System (INIS)

    Makhlaj, V.A.; Garkusha, I.E.; Aksenov, N.N.; Chuvilo, A.A.; Chebotarev, V.V.; Landman, I.; Malykhin, S.V.; Pestchanyi, S.; Pugachov, A.T.

    2013-01-01

    In recent tokamak simulation experiments with the QSPA Kh-50 facility several mechanisms of dust generation from tungsten surfaces under ITER ELM-like energy loads have been identified. Here cracking and melting are reported. The brittle destruction dominates after a few transient impacts when a network of major cracks forms on the surface. Bifurcation of major cracks results in ejection of dust particles with sizes up to ∼30 μm. Dust generation occurs also after surface melting and following resolidification when fine crack networks along the grain boundaries develop. In this process the destruction is accompanied by bridge formation due to capillary tension across the fine cracks. Next impacts (even weak melt-free ones) can destroy those bridges, which produces considerable amounts of dust particles of nm-size dust. Surface modification after the repetitive plasma pulses also results in creation of nm-size dust

  18. Surface Wave Propagation in a Microstretch Thermoelastic Diffusion Material under an Inviscid Liquid Layer

    Directory of Open Access Journals (Sweden)

    Rajneesh Kumar

    2014-01-01

    Full Text Available The present investigation deals with the propagation of Rayleigh type surface waves in an isotropic microstretch thermoelastic diffusion solid half space under a layer of inviscid liquid. The secular equation for surface waves in compact form is derived after developing the mathematical model. The dispersion curves giving the phase velocity and attenuation coefficients with wave number are plotted graphically to depict the effect of an imperfect boundary alongwith the relaxation times in a microstretch thermoelastic diffusion solid half space under a homogeneous inviscid liquid layer for thermally insulated, impermeable boundaries and isothermal, isoconcentrated boundaries, respectively. In addition, normal velocity component is also plotted in the liquid layer. Several cases of interest under different conditions are also deduced and discussed.

  19. 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

  20. Single-ion and pair-interaction potentials near simple metal surfaces

    International Nuclear Information System (INIS)

    Barnett, R.N.; Barrera, R.G.; Cleveland, C.L.; Landman, U.

    1983-01-01

    Presented is a model for semi-infinite simple metals which does not require crystalline order or a single species, and thus is applicable to problems of defect energetics near the surface and random-alloy surfaces as well as ideal metal surfaces. The formulation is based on the use of ionic pseudopotentials and linear-response theory. An expression for the total energy is obtained which depends explicitly on ionic species and position. This expression is decomposed into a density-dependent term and single-ion and ionic pair-interaction potential terms. The single-ion potentials oscillate about a constant bulk value, with the magnitude of the oscillation decreasing rapidly away from the surface. The interaction between pairs of ions near the surface is shown to be a noncentral force interaction which differs significantly from the central-force bulk pair potential. The effect of quantum interference in the response of the semi-infinite electron gas to the ions is seen in both the single-ion and the pair-interaction potentials. Results are presented for the simple metals sodium, potassium, and rubidium

  1. 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.

  2. A many-body embedded atom potential for describing ejection of atoms from surfaces

    International Nuclear Information System (INIS)

    Garrison, B.J.; Walzl, K.; El-Maazawi, M.; Winograd, N.; Reimann, C.T.; Deaven, D.M.

    1989-01-01

    In this paper, we show that many-body interactions are important for describing the energy- and angle-resolved distributions of neutral Rh atoms ejected from keV-ion-bombarded Rh{111}. We compare separate classical-dynamics simulations of the sputtering process assuming either a many-body potential or a pairwise additive potential. The most dramatic difference between the many-body potential and the pair potential is the predicted kinetic energy distributions. The pair-potential kinetic energy distribution peaks at ∼ 2 eV, whereas the many-body potential predicts a broader peak at ∼ 4 eV, giving much better agreement with experiment. This difference between the model potentials is due to the predicted nature of the attractive interaction in the surface region through which all ejecting particles pass. (author)

  3. Surface-initiated phase transition in solid hydrogen under the high-pressure compression

    Science.gov (United States)

    Lei, Haile; Lin, Wei; Wang, Kai; Li, Xibo

    2018-03-01

    The large-scale molecular dynamics simulations have been performed to understand the microscopic mechanism governing the phase transition of solid hydrogen under the high-pressure compression. These results demonstrate that the face-centered-cubic-to-hexagonal close-packed phase transition is initiated first at the surfaces at a much lower pressure than in the volume and then extends gradually from the surface to volume in the solid hydrogen. The infrared spectra from the surface are revealed to exhibit a different pressure-dependent feature from those of the volume during the high-pressure compression. It is thus deduced that the weakening intramolecular H-H bonds are always accompanied by hardening surface phonons through strengthening the intermolecular H2-H2 coupling at the surfaces with respect to the counterparts in the volume at high pressures. This is just opposite to the conventional atomic crystals, in which the surface phonons are softening. The high-pressure compression has further been predicted to force the atoms or molecules to spray out of surface to degrade the pressure. These results provide a glimpse of structural properties of solid hydrogen at the early stage during the high-pressure compression.

  4. 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

  5. Potential evaporation estimation through an unstressed surface-energy balance and its sensitivity to climate change

    Science.gov (United States)

    Barella-Ortiz, A.; Polcher, J.; Tuzet, A.; Laval, K.

    2013-11-01

    Potential evaporation (ETP) is a basic input for many hydrological and agronomic models, as well as a key variable in most actual evaporation estimations. It has been approached through several diffusive and energy balance methods, out of which the Penman-Monteith equation is recommended as the standard one. In order to deal with the diffusive approach, ETP must be estimated at a sub-diurnal frequency, as currently done in land surface models (LSMs). This study presents an improved method, developed in the ORCHIDEE LSM, which consists of estimating ETP through an unstressed surface-energy balance (USEB method). The results confirm the quality of the estimation which is currently implemented in the model (Milly, 1992). The ETP underlying the reference evaporation proposed by the Food and Agriculture Organization, FAO, (computed at a daily time step) has also been analysed and compared. First, a comparison for a reference period under current climate conditions shows that USEB and FAO's ETP estimations differ, especially in arid areas. However, they produce similar values when the FAO's assumption of neutral stability conditions is relaxed, by replacing FAO's aerodynamic resistance by that of the model's. Furthermore, if the vapour pressure deficit (VPD) estimated for the FAO's equation, is substituted by ORCHIDEE's VPD or its humidity gradient, the agreement between the daily mean estimates of ETP is further improved. In a second step, ETP's sensitivity to climate change is assessed by comparing trends in these formulations for the 21st century. It is found that the USEB method shows a higher sensitivity than the FAO's. Both VPD and the model's humidity gradient, as well as the aerodynamic resistance have been identified as key parameters in governing ETP trends. Finally, the sensitivity study is extended to two empirical approximations based on net radiation and mass transfer (Priestley-Taylor and Rohwer, respectively). The sensitivity of these ETP estimates is

  6. 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.

  7. 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

  8. 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)

  9. Study on bouncing motion of a water drop collision on superhydrophobic surface under icing conditions

    Science.gov (United States)

    Maeda, Tetsuro; Morita, Katsuaki; Kimura, Shigeo

    2017-11-01

    When micro droplets in the air are supercooled and collide with the object, they froze on the surface at the time of a collision and can be defined as icing. If supercooled water droplets collide with an airfoil of an aircraft in flight and shape changes, there is a danger of losing lift and falling. Recently, the ice protection system using a heater and Anti- / Deicing (superhydrophobic) coating is focused. In this system, colliding water droplets are melted by the heat of the heater at the tip of the blade, and the water droplet is bounced by the aerodynamic force on the rear superhydrophobic coating. Thus, it prevents the phenomenon of icing again at the back of the wing (runback ice). Therefore, it is possible to suppress power consumption of the electric heater. In that system, it is important to withdraw water droplets at an extremely superhydrophobic surface at an early stage. However, research on bouncing phenomenon on superhydrophobic surface under icing conditions are not done much now. Therefore, in our research, we focus on one drop supercooled water droplet that collides with the superhydrophobic surface in the icing phenomenon, and aim to follow that phenomenon. In this report, the contact time is defined as the time from collision of a water droplet to bouncing from the superhydrophobic surface, and various parameters (temperature, speed, and diameter) on water droplets under icing conditions are set as the water drop bouncing time (contact time) of the product.

  10. 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.

  11. Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.

    Science.gov (United States)

    Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D; Sebastiani, Daniel

    2012-11-21

    We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

  12. Substrate Wetting Under the Conditions of Drop Free Falling on a Heated Surface

    Directory of Open Access Journals (Sweden)

    Batischeva Ksenia A.

    2015-01-01

    Full Text Available We conducted an experimental study of a heated substrate wetting by drops of distilled water under the conditions of their free-falling. The studies were conducted using a shadow system, which consists of a light source, lens and high-speed video camera. It was found that the maximum wetted area of drop is directly proportional to its volume. The main ranges of evolution of distilled water drop behavior on the heated surface (change of geometry at contact with the surface have been conditionally divided.

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

    International Nuclear Information System (INIS)

    Rekik, Najeh

    2014-01-01

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

  14. Potential and Kinetic Electron Emissions from HOPG Surface Irradiated by Highly Charged Xenon and Neon Ions

    International Nuclear Information System (INIS)

    Yu-Yu, Wang; Yong-Tao, Zhao; Jian-Rong, Sun; De-Hui, Li; Jin-Yu, Li; Ping-Zhi, Wang; Guo-Qing, Xiao; Abdul, Qayyum

    2011-01-01

    Highly charged 129 Xe q+ (q = 10−30) and 40 Ne q+ (q = 4−8) ion-induced secondary electron emissions on the surface of highly oriented pyrolytic graphite (HOPG) are reported. The total secondary electron yield is measured as a function of the potential energy of incident ions. The experimental data are used to separate contributions of kinetic and potential electron yields. Our results show that about 4.5% and 13.2% of ion's potential energies are consumed in potential electron emission due to different Xe q+ -HOPG and Ne q+ -HOPG combinations. A simple formula is introduced to estimate the fraction of ion's potential energy for potential electron emission. (atomic and molecular physics)

  15. Sorghum bioenergy cropping systems: production potential and early indications of soil benefits under limited water

    Science.gov (United States)

    A two year field study was conducted to evaluate biofuel production potential of two forage sorghum cultivars differing in brown midrib trait under non-irrigated and deficit irrigation conditions in the semiarid Southern High Plains of the U.S. Cultivar SP1990 (non-bmr = conventional cell wall comp...

  16. Quasi-emf under contact interaction of bodies during cutting as electron potential energy measurement

    International Nuclear Information System (INIS)

    Vasil'ev, S.V.

    1989-01-01

    It is shown that cutting quasi-emf measured under the contact interaction of a number of pure metals (molybdenum, titanium, niobium, iron, copper, beryllium, lead, nickel and cobalt), graphite and silicon correlates closely with Fermi levels calculated for them, i.e. it reflects the potential electron energy. Correlation is observed at different cutting rate (temperature) and consequently at different electron kinetic energy

  17. Boi-energy retains it's mitigration potential under elevated CO2

    NARCIS (Netherlands)

    Liberloo, M.; Luyssaert, S.; Hoosbeek, M.R.

    2010-01-01

    Background - If biofuels are to be a viable substitute for fossil fuels, it is essential that they retain their potential to mitigate climate change under future atmospheric conditions. Elevated atmospheric CO2 concentration [CO2] stimulates plant biomass production; however, the beneficial effects

  18. Bio-energy retains its mitigation potential under elevated CO2

    NARCIS (Netherlands)

    Liberloo, Marion; Luyssaert, Sebastiaan; Bellassen, Valentin; Djomo, Sylvestre Njakou; Lukac, Martin; Calfapietra, Carlo; Janssens, Ivan A.; Hoosbeek, Marcel R.; Viovy, Nicolas; Churkina, Galina; Scarascia-Mugnozza, Giuseppe; Ceulemans, Reinhart

    2010-01-01

    Background: If biofuels are to be a viable substitute for fossil fuels, it is essential that they retain their potential to mitigate climate change under future atmospheric conditions. Elevated atmospheric CO2 concentration [CO2] stimulates plant biomass production; However, the beneficial effects

  19. Observation of contact area of bubbles with heating surface in pool boiling of water under microgravity

    International Nuclear Information System (INIS)

    Suzuki, K.; Kawamura, H.; Suzuki, M.; Takahashi, S.; Abe, Y.

    2003-01-01

    Burnout heat flux was measured in subcooled pool boiling of water under attached boiling bubbles on heating surface with bubble holding plate in ground experiment. A thin stainless flat plate was employed for heating surface. The experimental setup and the heating procedures were same as used in reduced gravity experiment performed by a parabolic flight of jet aircraft. Same burnout heat flux as in the reduced gravity was obtained by adjusting the clearance between the bubble holder and the heating surface. They were 100 ∝ 400 percent higher than the widely accepted existing theories. As extending heating time longer than the reduced gravity duration until burnout occurred, burnout heat flux decreased gradually and became a constant value calculated from the existing theories. In a result of observing contact area of boiling bubbles with transparent heating surface, the contact area was smaller in quick heating time than that in long time heating at same heat flux. The experimental results suggest in microgravity that liquid layer is remained between rapidly expanded bubbles and heating surface. In microgravity experiment by a drop shaft facility, contact area of bubbles with heating surface increased considerably at starting of microgravity. (orig.)

  20. 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.

  1. 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)

  2. Preincubation of Penicillium commune conidia under modified atmosphere conditions: Influence on growth potential as determined by an impedimetric method

    DEFF Research Database (Denmark)

    Haasum, Iben; Nielsen, Per Væggemose

    1996-01-01

    conditions in sealed vials for 14, 35 and 56 d. Lag time and growth rates were determined using impedance microbiology on a Bactometer. Conidia survived and some swelling was observed during all experimental preincubation conditions. Regression analysis of the subsequent growth responses showed that relative......The combined effect of preincubation time, relative humidity (r.h.), headspace carbon dioxide (CO2) and oxygen (O2) on subsequent growth potential of conidia from Penicillium commune was studied using Response Surface Modelling (RSM). Native conidia were preincubated under modified atmosphere...... on the growth potential of the conidia. Increasing CO2 levels (7% to 20%) in the storage atmosphere, reduced lag times from 65 to 25 h. By the same increase in CO2 levels, at 70% r.h. growth rates were doubled. Oxygen in the range 2-18%, did not produce any significant effect on either lag time or growth rate...

  3. 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

  4. 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

  5. Electrochemical Surface Potential due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface

    Energy Technology Data Exchange (ETDEWEB)

    Baer, Marcel D.; Stern, Abraham C.; Levin, Yan; Tobias, Douglas J.; Mundy, Christopher J.

    2012-06-07

    Herein, we present research that suggests that the underlying physics that drive simple empirical models of anions (e.g. point charge, no polarization) to the air-water interface, with water described by SPC/E, or related partial charge models is different than when both ions and water are modeled with quantum mechanical based interactions. Specifically, we will show that the driving force of ions to the air-water interface for point charge models results from both cavitation and the negative electrochemical surface potential. We will demonstrate that we can fully characterize the role of the free energy due to the electrochemical surface potential computed from simple empirical models and its role in ionic adsorption within the context of dielectric continuum theory (DCT). Our research suggests that a significant part of the electrochemical surface potential in empirical models appears to be an artifact of the failure of point charge models in the vicinity of a broken symmetry. This work was supported by the U.S. Department of Energy‘s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the Department of Energy by Battelle.

  6. 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.

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

    DEFF Research Database (Denmark)

    Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

    2012-01-01

    We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set ...... Institute of Physics. [http://dx.doi.org/10.1063/1.4742153]...

  8. 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

  9. Nanoscale surface potential imaging of the photocatalytic TiO2 films on aluminum

    DEFF Research Database (Denmark)

    Daviðsdóttir, Svava; Dirscherl, Kai; Canulescu, Stela

    2013-01-01

    The change in the surface potential of TiO2 coatings upon UV-illumination was investigated on the nanoscale using Scanning Kelvin Probe Force microscopy and on the micro-scale using photo-electrochemical measurements. A good correlation between the two techniques was obtained. The changes in the ...

  10. 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.

  11. Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex

    NARCIS (Netherlands)

    Avoird, A. van der; Pedersen, T.B.; Dhont, G.S.F.; Fernandez, B.; Koch, H.

    2006-01-01

    A four-dimensional intermolecular potential-energy surface has been calculated for the HCN-HCl complex, with the use of the coupled cluster method with single and double excitations and noniterative inclusion of triples. Data for more than 13 000 geometries were represented by an angular expansion

  12. Intrinsic Charge Trapping Observed as Surface Potential Variations in diF-TES-ADT Films.

    Science.gov (United States)

    Hoffman, Benjamin C; McAfee, Terry; Conrad, Brad R; Loth, Marsha A; Anthony, John E; Ade, Harald W; Dougherty, Daniel B

    2016-08-24

    Spatial variations in surface potential are measured with Kelvin probe force microscopy for thin films of 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophenes (diF-TES-ADT) grown on SiO2 and silane-treated SiO2 substrates by organic molecular beam deposition. The variations are observed both between and within grains of the polycrystalline organic film and are quantitatively different than electrostatic variations on the substrate surfaces. The skewness of surface potential distributions is larger on SiO2 than on HMDS-treated substrates. This observation is attributed to the impact of substrate functionalization on minimizing intrinsic crystallographic defects in the organic film that can trap charge.

  13. 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.

  14. AFM-assisted fabrication of thiol SAM pattern with alternating quantified surface potential

    Directory of Open Access Journals (Sweden)

    Simons Janet

    2011-01-01

    Full Text Available Abstract Thiol self-assembled monolayers (SAMs are widely used in many nano- and bio-technology applications. We report a new approach to create and characterize a thiol SAMs micropattern with alternating charges on a flat gold-coated substrate using atomic force microscopy (AFM and Kelvin probe force microscopy (KPFM. We produced SAMs-patterns made of alternating positively charged, negatively charged, and hydrophobic-terminated thiols by an automated AFM-assisted manipulation, or nanografting. We show that these thiol patterns possess only small topographical differences as revealed by AFM, and distinguished differences in surface potential (20-50 mV, revealed by KPFM. The pattern can be helpful in the development of biosensor technologies, specifically for selective binding of biomolecules based on charge and hydrophobicity, and serve as a model for creating surfaces with quantified alternating surface potential distribution.

  15. Surface layer composition of titania produced by various methods. The change of layer state under illumination

    International Nuclear Information System (INIS)

    Zakharenko, V; Daibova, E; Zmeeva, O; Kosova, N

    2016-01-01

    The comparative analysis of experimental data over titanium dioxide powders prepared by various ways under ambient air is carried out. The results over TiO 2 prepared by high-temperature heating of anatase, produced by burning of titanium micro particles and grinding of rutile crystal are used for that comparison. Water and carbon dioxide were the main products released from the surface of the titania powders. It was found that under UV irradiation absorbed by titania, in absent oxygen, water effectively reacts with lattice oxygen of titanium dioxide. (paper)

  16. Surface wave propagation in a swelling porous elastic material under a inviscid liquid layer

    Directory of Open Access Journals (Sweden)

    Kuldeep Kumar

    2010-12-01

    Full Text Available The present investigation is to study the surface wave propagationin a swelling porous elastic half space under homogeneous inviscidliquid layer. The frequency equation is derive for both swellingporous (SP and without swelling porous (elastic medium (EL medium. The dispersion curves giving the phase velocity and attenuation coefficient with wave number are plotted graphically to depict the effect of swelling porous half space under a homogeneous inviscid liquid layer. The amplitudes of displacement in both SP and EL medium are obtained and are shown graphically. Some special cases are also deduced from the present investigation.

  17. The Investigations of Friction under Die Surface Vibration in Cold Forging Process

    DEFF Research Database (Denmark)

    Jinming, Sha

    of the application of ultrasonic vibration on drawing, rolling and other metal forming process show that the load and friction coefficient would be decreased with the presence of ultrasonic vibration. Investigations on forging processes and under low frequency, especially the quantitative analysis of friction......The objective of this thesis is to fundamentally study the influence of die surface vibration on friction under low frequency in metal forging processes. The research includes vibrating tool system design for metal forming, theoretical and experimental investigations, and finite element simulations...... on die surface vibration in forging process. After a general introduction to friction mechanisms and friction test techniques in metal forming, the application of ultrasonic vibration in metal forming, the influence of sliding velocity on friction is described. Some earlier investigations...

  18. 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.

  19. Surface-roughness driven segregation in a granular slurry under shear

    Science.gov (United States)

    Plantard, G.; Saadaoui, H.; Snabre, P.; Pouligny, B.

    2006-07-01

    "Shear-induced segregation" (SIS) means that different species of particles in a granular material or a concentrated suspension tend to unmix under flow. In principle, any kind of difference (size, density, shape and even surface state) may lead to SIS. We report the first direct experimental evidence of SIS between spheres which only differ by surface characteristics. The effect is observed with a "slurry" made of solid spheres immersed in a viscous fluid, inside a parallel-plate shear device. We show that: i) A mixture of smooth and rough spheres of same size shows considerable SIS. ii) Rough spheres (radius aR) behave similarly to smooth but larger spheres (radius aS > aR). iii) Segregation cancels out for a particular value of the size ratio, aS/aR < 1. These findings can be qualitatively understood from available theories about the role of surface roughness on two-sphere interactions in Stokes regime.

  20. Surface enrichment with chrome and nitriding of IF steel under an abnormal glow discharge

    International Nuclear Information System (INIS)

    Meira, S.R.; Borges, P.C.; Bernardelli, E.A.

    2014-01-01

    The objective of this work is to evaluate the influence of surface enrichment of IF steel with chrome, and nitriding, the formation of the nitrided layer. Thus, IF steel samples were subjected to surface enrichment process, using 409 stainless steel as a target for sputtering, followed by plasma nitriding, both under a dc abnormal glow discharge. The enrichment treatment was operated at 1200 ° C for 3h. The nitriding treatment was operated at 510 ° C for 2 h. The influence of the treatments on the layers formed was studied through optical microscopy (OM), scan electron microscopy (SEM), X-ray diffraction (XRD) and Vickers microindentation. The results show that the enrichment is effective to enrich the IF surface, furthermore, improves the characteristics of nitriding, comparing nitriding samples to nitriding and enriched, was observed needles of nitrides, as well as a higher hardness, which is associated with the nitrides of chrome, on the nitriding and enriched samples. (author)

  1. Solid surface tension measured by a liquid drop under a solid film.

    Science.gov (United States)

    Nadermann, Nichole; Hui, Chung-Yuen; Jagota, Anand

    2013-06-25

    We show that a drop of liquid a few hundred microns in diameter placed under a solid, elastic, thin film (∼10 μm thick) causes it to bulge by tens of microns. The deformed shape is governed by equilibrium of tensions exerted by the various interfaces and the solid film, a form of Neumann's triangle. Unlike Young's equation, which specifies the contact angles at the junction of two fluids and a (rigid) solid, and is fundamentally underdetermined, both tensions in the solid film can be determined here if the liquid-vapor surface tension is known independently. Tensions in the solid film have a contribution from elastic stretch and a constant residual component. The residual component, extracted by extrapolation to films of vanishing thickness and supported by analysis of the elastic deformation, is interpreted as the solid-fluid surface tension, demonstrating that compliant thin-film structures can be used to measure solid surface tensions.

  2. 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

  3. 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.

  4. 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.

  5. Evaluation of surface charge density and surface potential by electrophoretic mobility for solid lipid nanoparticles and human brain-microvascular endothelial cells.

    Science.gov (United States)

    Kuo, Yung-Chih; Chen, I-Chun

    2007-09-27

    Electrophoretic mobility, zeta potential, surface charge density, and surface potential of cacao butter-based solid lipid nanoparticles (SLN) and human brain-microvascular endothelial cells (HBMEC) were analyzed in this study. Electrophoretic mobility and zeta potential were determined experimentally. Surface charge density and surface potential were evaluated theoretically via incorporation of ion condensation theory with the relationship between surface charge density and surface potential. The results revealed that the lower the pH value, the weaker the electrostatic properties of the negatively charged SLN and HBMEC. A higher content of cacao butter or a slower stirring rate yielded a larger SLN and stronger surface electricity. On the contrary, storage led to instability of SLN suspension and weaker electrical behavior because of hydrolysis of ionogenic groups on the particle surfaces. Also, high H+ concentration resulted in excess adsorption of H+ onto HBMEC, rendering charge reversal and cell death. The largest normalized discrepancy between surface potential and zeta potential occurred at pH = 7. For a fixed biocolloidal species, the discrepancy was nearly invariant at high pH value. However, the discrepancy followed the order of electrical intensity for HBMEC system at low pH value because mammalian cells were sensitive to H+. The present study provided a practical method to obtain surface charge properties by capillary electrophoresis.

  6. 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.

  7. 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)

  8. Clinical application of synthesized brain surface imaging for preoperative simulation of brain biopsy under local anesthesia

    Energy Technology Data Exchange (ETDEWEB)

    Ogura, Yuko; Katada, Kazuhiro; Imai, Fumihiro; Fujisawa, Kazuhisa; Takeshita, Gen; Kanno, Tetsuo; Koga, Sukehiko (Fujita Health Univ., Toyoake, Aichi (Japan))

    1994-06-01

    Surface anatomy scanning (SAS) is the technique which permits the direct visualization of brain surface structures, including cortical sulci, guri, subcortical lesions as well as skin markings for craniotomy. A synthesized brain surface image is a technique that combines MR angiography (MRA) with SAS, and it proposed by us for detecting cerebral superficial veins with these surface structures on the same image. The purpose of this report is to present the result of applying the synthesized brain surface image to the preoperative simulation of biopsy under local anesthesia in 2 cases of multiple metastatic brain tumors. The parameters for SAS were TR/TE=50/40 msec, flip angle=60deg by the fast T[sub 2] technique using refocused FID in steady-state (STERF technique). SAS images were processed by gray scale reversal. The MRA data were acquired with two-dimensional time of flight (TOF) sequence after intravenous administration of Gd-DTPA. Before imaging, the water-filled plastic tubes were placed on the patients scalp as markings for craniotomy. Their positions were planned by the neurosurgeons. On SAS, the markings for burr-hole appeared located above the tumors. However on the synthesized brain surface images, the positions of burr-hole were considered to be inadequate, since superficial cerebral vein and sinus were also visualized in the area of the markings. From these results, the positions of burr-hole were reset to avoid the venous structures, and so as to include the lesions in operations. The biopsies were performed successfully and safely because the venous structure could be excluded from the operative field. By this technique it was easy to confirm the relationships among lesions, skin markings and venous structures. The technique described appears to be a useful method for preoperative simulation of biopsies for multiple metastatic brain tumors under local anesthesia. (author).

  9. 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.

  10. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential.

    Science.gov (United States)

    Geada, Isidro Lorenzo; Ramezani-Dakhel, Hadi; Jamil, Tariq; Sulpizi, Marialore; Heinz, Hendrik

    2018-02-19

    Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard-Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.

  11. 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.

  12. 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

  13. 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.

  14. Tension moderation and fluctuation spectrum in simulated lipid membranes under an applied electric potential

    DEFF Research Database (Denmark)

    Loubet, Bastien; Lomholt, Michael Andersen; Khandelia, Himanshu

    2013-01-01

    We investigate the effect of an applied electric potential on the mechanics of a coarse grained POPC bilayer under tension. The size and duration of our simulations allow for a detailed and accurate study of the fluctuations. Effects on the fluctuation spectrum, tension, bending rigidity......, and bilayer thickness are investigated in detail. In particular, the least square fitting technique is used to calculate the fluctuation spectra. The simulations confirm a recently proposed theory that the effect of an applied electric potential on the membrane will be moderated by the elastic properties...... of the membrane. In agreement with the theory, we find that the larger the initial tension the larger the effect of the electric potential. Application of the electric potential increases the amplitude of the long wavelength part of the spectrum and the bending rigidity is deduced from the short wavelength...

  15. Superhydrophobic Polyimide via Ultraviolet Photooxidation: The Evolution of Surface Morphology and Hydrophobicity under Different Ultraviolet Intensities

    Directory of Open Access Journals (Sweden)

    Hongyu Gu

    2015-01-01

    Full Text Available Ultraviolet (UV photooxidation has recently been developed to fabricate superhydrophobic polyimide (PI films in combination with fluoroalkylsilane modification. However, it remains unclear whether the surface morphology and hydrophobicity are sensitive to technical parameters such as UV intensity and radiation environment. Herein, we focus on the effects of UV intensity on PI surface structure and wettability to gain comprehensive understanding and more effective control of this technology. Scanning electron microscopy (SEM and atomic force microscopy (AFM results showed that UV intensity governed the evolutionary pattern of surface morphology: lower UV intensity (5 mW/cm2 facilitated in-plane expansion of dendritic protrusions while stronger UV (10 and 15 mW/cm2 encouraged localized growth of protrusions in a piling-up manner. Surface roughness and hydrophobicity maximized at the intensity of 10 mW/cm2, as a consequence of the slowed horizontal expansion and preferred vertical growth of the protrusions when UV intensity increased. Based on these results, the mechanism that surface micro/nanostructures developed in distinct ways when exposed to different UV intensities was proposed. Though superhydrophobicity (water contact angle larger than 150° can be achieved at UV intensity not less than 10 mW/cm2, higher intensity decreased the effectiveness. Therefore, the UV photooxidation under 10 mW/cm2 for 72 h is recommended to fabricate superhydrophobic PI films.

  16. The Role of Anion Adsorption in the Effect of Electrode Potential on Surface Plasmon Resonance Response.

    Science.gov (United States)

    Laurinavichyute, Veronika K; Nizamov, Shavkat; Mirsky, Vladimir M

    2017-06-20

    Surface plasmon resonance, being widely used in bioanalytics and biotechnology, is influenced by the electrical potential of the resonant gold layer. To evaluate the mechanism of this effect, we have studied it in solutions of various inorganic electrolytes. The magnitude of the effect decreases according to the series: KBr>KCl>KF>NaClO 4 . The data were treated by using different models of the interface. A quantitative description was obtained for the model, which takes into account the local dielectric function of gold being affected by the free electron charge, diffuse ionic layer near the gold/water interface, and specific adsorption of halides to the gold surface with partial charge transfer. Taking into account that most biological experiments are performed in chloride-containing solutions, detailed analysis of the model at these conditions was performed. The results indicate that the chloride adsorption is the main mechanism for the influence of potential on the surface plasmon resonance. The dependencies of surface concentration and residual charge of chloride on the applied potential were determined. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. 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.

  18. Electro-osmosis of nematic liquid crystals under weak anchoring and second-order surface effects

    Science.gov (United States)

    Poddar, Antarip; Dhar, Jayabrata; Chakraborty, Suman

    2017-07-01

    Advent of nematic liquid crystal flows has attracted renewed attention in view of microfluidic transport phenomena. Among various transport processes, electro-osmosis stands as one of the efficient flow actuation mechanisms through narrow confinements. In the present study, we explore the electrically actuated flow of an ordered nematic fluid with ionic inclusions, taking into account the influences from surface-induced elasticity and electrical double layer (EDL) phenomena. Toward this, we devise the coupled flow governing equations from fundamental free-energy analysis, considering the contributions from first- and second-order elastic, dielectric, flexoelectric, charged surface polarization, ionic and entropic energies. The present study focuses on the influence of surface charge and elasticity effects in the resulting linear electro-osmosis through a slit-type microchannel whose surfaces are chemically treated to display a homeotropic-type weak anchoring state. An optical periodic stripe configuration of the nematic director has been observed, especially for higher electric fields, wherein the Ericksen number for the dynamic study is restricted to the order of unity. Contrary to the isotropic electrolytes, the EDL potential in this case was found to be dependent on the external field strength. Through a systematic investigation, we brought out the fact that the wavelength of the oscillating patterns is dictated mainly by the external field, while the amplitude depends on most of the physical variables ranging from the anchoring strength and the flexoelectric coefficients to the surface charge density and electrical double layer thickness.

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

    Science.gov (United States)

    Purohit, Pallav; Michaelowa, Axel

    2007-07-30

    So far, the cumulative installed capacity of wind power projects in India is far below their gross potential (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. 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. 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.

  20. 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 .

  1. 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.

  2. Atom diffraction reveals the impact of atomic core electrons on atom-surface potentials.

    Science.gov (United States)

    Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D

    2010-12-03

    We measured ratios of van der Waals potential coefficients (C3) for different atoms (Li, Na, K, and Rb) interacting with the same surface by studying atom diffraction from a nanograting. These measurements are a sensitive test of atomic structure calculations because C3 ratios are strongly influenced by core electrons and only weakly influenced by the permittivity and geometry of the surface. Our measurement uncertainty of 2% in the ratio C(3)(K)/C(3)(Na) is close to the uncertainty of the best theoretical predictions, and some of these predictions are inconsistent with our measurement.

  3. On the instabilities of a potential vortex with a free surface

    DEFF Research Database (Denmark)

    Mougel, J.; Fabre, D.; Lacaze, L.

    2017-01-01

    In this paper, we address the linear stability analysis of a confined potential vortex with a free surface. This particular flow has been recently used by Tophoj et al. (Phys. Rev. Lett., vol. 110(19), 2013, article 194502) as a model for the swirling flow of fluid in an open cylindrical containe...... the numerical and theoretical analysis presented. These different methods and observations allow to support the unstable wave coupling mechanism as the physical process at the origin of the polygonal patterns observed in free-surface rotating flows....

  4. 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)

  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

  6. Feet on the potential energy surface, head in the pi clouds

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Quentin [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    This work presents explorations of the potential energy surface of clusters of atoms and of the interactions between molecules. First, structures of small aluminum clusters are examined and classified as ground states, transition states, or higher-order saddle points. Subsequently, the focus shifts to dispersion-dominated π-π interactions when the potential energy surfaces of benzene, substituted benzene, and pyridine dimers are explored. Because DNA nucleotide bases can be thought of as substituted heterocycles, a natural extension of the substituted benzene and pyridine investigations is to model paired nucleotide bases. Finally, the success of the dispersion studies inspires the development of an extension to the computational method used, which will enable the dispersion energy to be modeled – and the potential energy surface explored – in additional chemical systems. The effective fragment potential (EFP) method is described, as well as various quantum mechanical methods. An ab inito quantum mechanical study of 13-atom aluminum clusters is described. EFP studies of aromatic dimers are reported in which dispersion energy makes a significant contribution to the attraction between monomers. Theory and code development toward a means of computing dispersion energy in mixed ab inito-EFP systems are described.

  7. 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.

  8. 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.

  9. 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.

  10. Evaluating the potential of 'on-line' constructed wetlands for mitigating pesticide transfers from agricultural land to surface waters

    Science.gov (United States)

    Whelan, Michael; Ramos, Andre; Guymer, Ian; Villa, Raffaella; Jefferson, Bruce

    2016-04-01

    Pesticides make important contributions to modern agriculture but losses from land to water can present problems for environmental management, particularly in catchments where surface waters are abstracted for drinking water. Where artificial field drains represent a dominant pathway for pesticide transfers, buffer zones provide little mitigation potential. Instead, "on-line" constructed wetlands have been proposed as a potential means of reducing pesticide fluxes in drainage ditches and headwater streams. Here, we evaluate the potential of small free-surface wetlands to reduce pesticide concentrations in surface waters using a combination of field monitoring and numerical modelling. Two small constructed wetland systems in a first order catchment in Cambridgeshire, UK, were monitored over the 2014-2015 winter season. Discharge was measured at several flow control structures and samples were collected every eight hours and analysed for metaldehyde, a commonly-used molluscicide. Metaldehyde is moderately mobile and, like many other compounds, it has been regularly detected at high concentrations in surface water samples in a number of drinking water supply catchments in the UK over the past few years. However, it is unusually difficult to remove via conventional drinking water treatment which makes it particularly problematical for water companies. Metaldehyde losses from the upstream catchment were significant with peak concentrations occurring in the first storm events in early autumn, soon after application. Concentrations and loads appeared to be unaffected by transit through the wetland over a range of flow conditions - probably due to short solute residence times (quantified via several tracing experiments employing rhodamine WT - a fluorescent dye). A dynamic model, based on fugacity concepts, was constructed to describe chemical fate in the wetland system. The model was used to evaluate mitigation potential and management options under field conditions and

  11. Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.

    Science.gov (United States)

    Unke, Oliver T; Meuwly, Markus

    2017-08-28

    In the early days of computation, slow processor speeds limited the amount of data that could be generated and used for scientific purposes. In the age of big data, the limiting factor usually is the method with which large amounts of data are analyzed and useful information is extracted. A typical example from chemistry are high-level ab initio calculations for small systems, which have nowadays become feasible even if energies at many different geometries are required. Molecular dynamics simulations often require several thousand distinct trajectories to be run. Under such circumstances suitable analytical representations of potential energy surfaces (PESs) based on ab initio calculations are required to propagate the dynamics at an acceptable cost. In this work we introduce a toolkit which allows the automatic construction of multidimensional PESs from gridded ab initio data based on reproducing kernel Hilbert space (RKHS) theory. The resulting representations require no tuning of parameters and allow energy and force evaluations at ab initio quality at the same cost as empirical force fields. Although the toolkit is primarily intended for constructing multidimensional potential energy surfaces for molecular systems, it can also be used for general machine learning purposes. The software is published under the MIT license and can be downloaded, modified, and used in other projects for free.

  12. Potential surface alteration effects of laser-assisted periodontal surgery on existing dental restorations.

    Science.gov (United States)

    Kilinc, Evren; Rothrock, James; Migliorati, Erica; Drukteinis, Saulius; Roshkind, David M; Bradley, Paul

    2012-05-01

    Laser-assisted gingivectomies are performed in proximity to teeth, existing restorations, and implants. In case of accidental exposures, a detrimental surface defect may cause failure. Surface interactions should be evaluated for safety margin determination of certain laser-material combinations. The purpose of this in vitro study was to assess the microscopic and visible effects of CO2, Nd:YAG, and 810-nm diode laser irradiations on various dental materials and tooth tissue. Study samples were fabricated (10 x 7.5 mm irradiation surface area, 1 mm thickness) from eight material groups (amalgam, base metal, gold, palladium-silver, composite, ceramic, titanium, and extracted tooth slices). Laser irradiations were performed with CO2, Nd:YAG, and 810-nm diode lasers using the manufacturer's recommended settings for gingivectomy at a 45-degree angle for 30 seconds. Irradiated surfaces were evaluated under SEM at 200x and 1,000x magnifications. Standardized photographs were obtained using a camera mount system (10x high-definition macro lens). The SEM images and photographs were correlated to determine surface interactions. Nd:YAG detrimentally affected all metallic materials and tooth structures. CO2 altered amalgam, gold, and palladium-silver slightly, whereas composite, ceramic, and tooth surfaces were detrimentally altered. The 810-nm diode altered amalgam, gold, titanium, palladium-silver, and composite but only gold and palladium-silver surfaces were barely traceable. Within the limitations of this in vitro study, surface effects were all instant; therefore, even a short accidental exposure may be destructive in some laser-material combinations. During gingivectomies, CO2 near tooth-colored restorations and Nd:YAG near metallic restorations and implants should be used carefully. The 810-nm diode was found to be safer due to its reversible alterations in only some materials. Further in vivo studies are necessary to clinically apply the outcomes of this study.

  13. Surface potential based modeling of charge, current, and capacitances in DGTFET including mobile channel charge and ambipolar behaviour

    Science.gov (United States)

    Jain, Prateek; Yadav, Chandan; Agarwal, Amit; Chauhan, Yogesh Singh

    2017-08-01

    We present a surface potential based analytical model for double gate tunnel field effect transistor (DGTFET) for the current, terminal charges, and terminal capacitances. The model accounts for the effect of the mobile charge in the channel and captures the device physics in depletion as well as in the strong inversion regime. The narrowing of the tunnel barrier in the presence of mobile charges in the channel is incorporated via modeling of the inverse decay length, which is constant under channel depletion condition and bias dependent under inversion condition. To capture the ambipolar current behavior in the model, tunneling at the drain junction is also included. The proposed model is validated against TCAD simulation data and it shows close match with the simulation data.

  14. Molecular dynamics simulations of ejecta production from sinusoidal tin surfaces under supported and unsupported shocks

    Science.gov (United States)

    Wu, Bao; Wu, FengChao; Zhu, YinBo; Wang, Pei; He, AnMin; Wu, HengAn

    2018-04-01

    Micro-ejecta, an instability growth process, occurs at metal/vacuum or metal/gas interface when compressed shock wave releases from the free surface that contains surface defects. We present molecular dynamics (MD) simulations to investigate the ejecta production from tin surface shocked by supported and unsupported waves with pressures ranging from 8.5 to 60.8 GPa. It is found that the loading waveforms have little effect on spike velocity while remarkably affect the bubble velocity. The bubble velocity of unsupported shock loading remains nonzero constant value at late time as observed in experiments. Besides, the time evolution of ejected mass in the simulations is compared with the recently developed ejecta source model, indicating the suppressed ejection of unmelted or partial melted materials. Moreover, different reference positions are chosen to characterize the amount of ejecta under different loading waveforms. Compared with supported shock case, the ejected mass of unsupported shock case saturates at lower pressure. Through the analysis on unloading path, we find that the temperature of tin sample increases quickly from tensile stress state to zero pressure state, resulting in the melting of bulk tin under decaying shock. Thus, the unsupported wave loading exhibits a lower threshold pressure causing the solid-liquid phase transition on shock release than the supported shock loading.

  15. Rare earth elements tracing the soil erosion processes on slope surface under natural rainfall

    International Nuclear Information System (INIS)

    Zhu Mingyong; Tan Shuduan; Dang Haishan; Zhang Quanfa

    2011-01-01

    A field experiment using rare earth elements (REEs) as tracers was conducted to investigate soil erosion processes on slope surfaces during rainfall events. A plot of 10 m x 2 m x 0.16 m with a gradient of 20 o (36.4%) was established and the plot was divided into two layers and four segments. Various REE tracers were applied to the different layers and segments to determine sediment dynamics under natural rainfall. Results indicated that sheet erosion accounted for more than 90% of total erosion when the rainfall amount and density was not large enough to generate concentrated flows. Sediment source changed in different sections on the slope surface, and the primary sediment source area tended to move upslope as erosion progressed. In rill erosion, sediment discharge mainly originated from the toe-slope and moved upwards as erosion intensified. The results obtained from this study suggest that multi-REE tracer technique is valuable in understanding the erosion processes and determining sediment sources. - Highlights: → Soil erosion processes with rare earth elements was conducted under natural rainfall. → Experimental setup developed here has seldom implemented in the world. → Sheet erosion is the main erosion type and main contributor to sediment loss. → Sediment source changed in different sections on the slope surface. → The primary sediment source area tended to move upslope as erosion progressed.

  16. On the Pressure Distribution in a Porous Media under a Spherical Loading Surface

    Science.gov (United States)

    Wang, Qiuyun; Zhu, Zenghao; Nathan, Rungun; Wu, Qianhong

    2017-11-01

    The phenomenon of pressure generation and relaxation inside a porous media is widely observed in biological systems. Herein, we report a biomimetic study to examine the pressure distribution inside a soft porous layer when a spherical loaded surface suddenly impacts on it. A novel experimental setup was developed that includes a fully instrumented spherical piston and a soft fibrous porous layer underneath. Extensive experimental study was performed with different porous materials, different loadings and different sized loading surfaces. The pore pressure generation and the motion of the loading surface were recorded. A novel theoretical model was developed to characterize the pressure field during the process. Excellent agreement was observed between the experimental results and the theoretically predictions. It shows that the pressure generation is governed by the Brinkman parameter, α = h/Kp0.5, where h is the porous layer thickness, and Kp is the undeformed permeability. The study improves our understanding of the dynamic response of soft porous media under rapid compression. It has board impact on the study of transient load bearing in biological systems and industry applications. This work was supported by the National Science Foundation (NSF CBET) under Award #1511096.

  17. 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.

  18. Predicting the potential distribution in China of Euwallacea fornicates (Eichhoff) under current and future climate conditions.

    Science.gov (United States)

    Ge, Xuezhen; Jiang, Chao; Chen, Linghong; Qiu, Shuang; Zhao, Yuxiang; Wang, Tao; Zong, Shixiang

    2017-04-19

    Euwallacea fornicatus (Eichhoff) is an important forest pest that has caused serious damage in America and Vietnam. In 2014, it attacked forests of Acer trialatum in the Yunnan province of China, creating concern in China's Forestry Bureau. We used the CLIMEX model to predict and compare the potential distribution for E. fornicates in China under current (1981-2010) and projected climate conditions (2011-2040) using one scenario (RCP8.5) and one global climate model (GCM), CSIRO-Mk3-6-0. Under both current and future climate conditions, the model predicted E. fornicates to be mainly distributed in the south of China. Comparing distributions under both climate conditions showed that the area of potential distribution was projected to increase (mainly because of an increase in favourable habitat) and shift to the north. Our results help clarify the potential effect of climate change on the range of this forest pest and provide a reference and guide to facilitate its control in China.

  19. Bioweathering potential of cultivable fungi associated with semi-arid surface microhabitats of Mayan buildings

    Directory of Open Access Journals (Sweden)

    Benjamín Otto Ortega Morales

    2016-02-01

    under quasi-oligotrophic conditions, suggesting that the high metabolic cost of exuding organic acids beneficial under nutrient limitation. Oxalic acid release may deteriorate or stabilize limestone surfaces, depending on microclimatic dynamics.

  20. Allelopathic potential and chemical constituents of volatiles from Ageratum conyzoides under stress.

    Science.gov (United States)

    Kong, Chuihua; Hu, Fei; Xu, Xiaohua

    2002-06-01

    The allelopathic potential of Ageratum conyzoides was investigated under different environmental stress conditions, including nutrient deficiency. physical damage, 2.4-D treatment, competition with Bidens pilosa, infection with Erysiphe cichoracearum, and feeding by Aphiids gossypii. The inhibitory effects of A. conyzoides volatiles on peanut (Arachis hypogaea), redroot amaranth (Amaranthus retroflexus), cucumber (Cucumis sativus), and ryegrass (Lolium multiforum) increased when plants were grown under nutrient-deficient conditions or in competition with B. pilosa; however, there was no difference with physical damage or 2.4-D treatment. Phytoinhibitory effects decreased under fungal infection and aphid feeding. Volatiles from A. conyzoides plants infected with E. cichoracearum or exposed to A. gossypii feeding inhibited or killed fungi and insects. Precocenes and their derivatives, monoterpenes, and sesquiterpenes were the major volatile components of A. conyzoides.

  1. 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.

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

    Directory of Open Access Journals (Sweden)

    P.S. Vanzillotta

    2004-09-01

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

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

    Directory of Open Access Journals (Sweden)

    Żak Krzysztof

    2017-06-01

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

  4. 75 FR 18500 - Guidance on Improving EPA Review of Appalachian Surface Coal Mining Operations under the Clean...

    Science.gov (United States)

    2010-04-12

    ... in terms of mine design, site and materials management, or water treatment systems, consistent with... of Appalachian Surface Coal Mining Operations under the Clean Water Act, National Environmental... Appalachian Surface Coal Mining Operations under the Clean Water Act, National Environmental Policy Act, and...

  5. 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.

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

    Directory of Open Access Journals (Sweden)

    Ashraf Khademzadeh

    2014-01-01

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

  7. 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.

  8. 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.

  9. 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.

  10. Dynamical image potential and induced forces for charged particles moving parallel to a solid surface

    International Nuclear Information System (INIS)

    Arista, N.R.

    1994-01-01

    The dynamical image potential and ensuing forces induced by a charged particle moving parallel to a solid surface are investigated by using a dielectric formulation for semi-infinite dispersive media. The adiabatic behavior of the field in the asymptotic range is discussed in a general way using a multipole expansion. Several calculations illustrate the behavior of the field using both a simple model, where the surface response is approximated by a single plasma resonance, and a more realistic representation of the medium based upon the empirical information on the optical constants for various solids (Al, Cu, Ag, and Au). The model parameters may be adjusted to provide very good agreement with the optical-data integrations of the stopping and lateral forces on the moving charge. On the other hand, important differences in the description of the wake potential using either the simple plasma resonance model, or the optical-data representation, are obtained for Cu, Ag, and Au

  11. 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.

  12. Evaluation of the immunodiagnostic potential of a recombinant surface protein domain from Acanthamoeba castellanii.

    Science.gov (United States)

    Sánchez, Alemao G Carpinteyro; Virginio, Veridiana Gomes; Maschio, Vinicius José; Ferreira, Henrique Bunselmeyer; Rott, Marilise Brittes

    2016-10-01

    Acanthamoeba spp. are free-living protists widely distributed in environment, able to cause keratitis, encephalitis and skin lesions in humans and animals. Acanthamoeba spp. exist in two forms: an infective trophozoite and a dormant cyst. Several factors contribute to the pathogenesis of Acanthamoeba spp. The parasite adhesion to the host cell is the primary step for infection and is mediated by a mannose binding-protein, expressed in the surface and considered the main pathogenicity factor in Acanthamoeba spp. So far, there was no evidence of another surface protein of Acanthamoeba spp. relevant for host invasion or infection by these organisms. The aims of this study were to identify and characterize an Acanthamoeba castellanii surface protein and to evaluate its diagnostic potential. In silico predictions of surface proteins allowed to identify the A. castellanii calreticulin as a possible surface antigen. The coding sequence of a predicted extracellular domain of A. castellanii calreticulin was cloned by in vivo homologous recombination and the recombinant polypeptide (AcCRT29-130) was produced. Its immunodiagnostic potential was assessed in a recombinant antigen-based ELISA with sera from experimentally infected rats that developed keratitis and encephalitis, and sera from patients with encephalitis. The AcCRT29-130 was significantly more recognized by sera from encephalitis infected rats in comparison with the non-infected controls. Human sera from encephalitis patients, however presented no significant response. These results showed the AcCRT29-130 potential for A. castellanii infection immunodiagnosis in animals, with further studies being required for assessment of its use for human infections.

  13. 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.

  14. 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.

  15. High-flux He+ irradiation effects on surface damages of tungsten under ITER relevant conditions

    International Nuclear Information System (INIS)

    Liu, Lu; Liu, Dongping; Hong, Yi; Fan, Hongyu; Ni, Weiyuan; Yang, Qi; Bi, Zhenhua; Benstetter, Günther; Li, Shouzhe

    2016-01-01

    A large-power inductively coupled plasma source was designed to perform the continuous helium ions (He + ) irradiations of polycrystalline tungsten (W) under International Thermonuclear Experimental Reactor (ITER) relevant conditions. He + irradiations were performed at He + fluxes of 2.3 × 10 21 –1.6 × 10 22 /m 2  s and He + energies of 12–220 eV. Surface damages and microstructures of irradiated W were observed by scanning electron microscopy. This study showed the growth of nano-fuzzes with their lengths of 1.3–2.0 μm at He + energies of >70 eV or He + fluxes of >1.3 × 10 22 /m 2  s. Nanometer-sized defects or columnar microstructures were formed in W surface layer due to low-energy He + irradiations at an elevated temperature (>1300 K). The diffusion and coalescence of He atoms in W surface layers led to the growth and structures of nano-fuzzes. This study indicated that a reduction of He + energy below 12–30 eV may greatly decrease the surface damage of tungsten diverter in the fusion reactor.

  16. XPS analysis of 440C steel surfaces lubricated with perfluoropolyethers under sliding conditions in high vacuum

    Science.gov (United States)

    Herrera-Fierro, Pilar; Masuko, Masabumi; Jones, William R., Jr.; Pepper, Stephen V.

    1994-01-01

    This work presents the results of the X-Ray Photoelectron Spectroscopy (XPS) analysis of AISI 440C ball surfaces lubricated with perfluoropolyether (PFPE) oils after friction experiments under sliding conditions at high load in air and vacuum environments. The PFPE lubricants tested were Demnum S100, Fomblin Z-25, and Krytox 143AB. It was found that all the PFPE lubricants were degraded by sliding contact causing the formation of inorganic fluorides on the metallic surfaces and a layer of organic decomposition products. KRYTOX 143AB was the least reactive of the three lubricants tested. It was also found that metal fluoride formed at off-scar areas. This suggests the formation of reactive species, such as COF2 or R(sub f)COF, during sliding experiments, which can diffuse through the lubricant film and react with the metallic surfaces away from the contact region. Comparison of reference specimens before sliding with those that had undergone the sliding tests showed that the amount of non-degraded PFPE remaining on the surface of the balls after the sliding experiments was greater than that of the balls without sliding.

  17. Numerical investigation of interactions of multiple spherical shock waves between themselves and with the underlying surface

    Science.gov (United States)

    Andrushchenko, V. A.; Murashkin, I. V.; Shevelev, Yu. D.

    2016-06-01

    Within the investigation of various aspects of asteroid and comet danger and, in particular, the explosion of several fragments of meteoroids in the atmosphere above the Earth surface, the toy problem about four point explosions in the case of their special arrangement above the underlying surface is numerically solved. Complex interactions of primary and secondary shock waves between themselves, with the hard surface, and with tangential discontinuities are examined. The structure of flow inside gas regions disturbed by the explosions—the occurrence of eddy structures in them and the influence of reflected shocks waves on them—are investigated. The tendency of the external wave fronts of each explosion to form a unified front and the tendency of their internal hot domains to merge into a joined configuration (where the second process proceeds a little later than the first one) is revealed. This unified front and joined configuration are qualitatively identical to the external internal structure for the solitary explosion. The specially arranged explosions are chosen because the effects of multiple diffraction, interference, and, the main thing, cumulation of spherical waves are manifested more clearly in this caseTwo variants with different altitude of the explosions above the surface are calculated.

  18. Environmental behaviors of phoxim with two formulations in bamboo forest under soil surface mulching.

    Science.gov (United States)

    Liu, Yihua; Ni, Zhanglin; Mo, Runhong; Shen, Danyu; Zhong, Donglian; Tang, Fubin

    2015-09-01

    Phoxim (emulsifiable concentrate (EC) and granules (G)) has been widely used in bamboo forests. The persistence and magnitude of phoxim residues in the crop and soil must be investigated to ensure human and environmental safety. The environmental behaviors of the two formulations were investigated in a bamboo forest under soil surface mulching conditions (CP) and non-covered cultivation conditions (NCP). The half-lives of phoxim in soil under the two conditions in soil were 4.1-6.2days (EC) and 31.5-49.5days (G), respectively. Phoxim in EC could be leached from the topsoil into the subsoil. A minimized leaching effect was observed for G under NCP. Inversely, an enhanced leaching effect was observed for G under CP. The G formulation resulted in more parent compound (in bamboo shoots) and metabolite (in soil) residues of phoxim than in the case of EC, especially under CP conditions. In addition, the intensity and duration of the formulation effect on soil pH adjustment from G were more obvious than that from EC. Results showed that the environmental behaviors (distribution, degradation, residue) of phoxim in the bamboo forest were significantly influenced by the type of formulation. The prolongation effect from phoxim G might cause persistence and long-term environmental risk. However, bamboo shoot consumption could be considered relatively safe after applying the recommended dose of the two phoxim formulations. Copyright © 2015. Published by Elsevier B.V.

  19. Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface

    Science.gov (United States)

    Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.

  20. Doppler lidar investigation of wind turbine wake characteristics and atmospheric turbulence under different surface roughness.

    Science.gov (United States)

    Zhai, Xiaochun; Wu, Songhua; Liu, Bingyi

    2017-06-12

    Four field experiments based on Pulsed Coherent Doppler Lidar with different surface roughness have been carried out in 2013-2015 to study the turbulent wind field in the vicinity of operating wind turbine in the onshore and offshore wind parks. The turbulence characteristics in ambient atmosphere and wake area was analyzed using transverse structure function based on Plane Position Indicator scanning mode. An automatic wake processing procedure was developed to determine the wake velocity deficit by considering the effect of ambient velocity disturbance and wake meandering with the mean wind direction. It is found that the turbine wake obviously enhances the atmospheric turbulence mixing, and the difference in the correlation of turbulence parameters under different surface roughness is significant. The dependence of wake parameters including the wake velocity deficit and wake length on wind velocity and turbulence intensity are analyzed and compared with other studies, which validates the empirical model and simulation of a turbine wake for various atmosphere conditions.

  1. Morphological features of the copper surface layer under sliding with high density electric current

    Energy Technology Data Exchange (ETDEWEB)

    Fadin, V. V., E-mail: fvv@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Aleutdinova, M. I., E-mail: aleut@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Seversk Technological Institute, Branch of State Autonomous Educational Institution of Higher Professional Education “National Research Nuclear University “MEPhI”, Seversk, 636036 (Russian Federation); Rubtsov, V. Ye., E-mail: rvy@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation); Aleutdinova, V. A., E-mail: valery-aleut@yandex.ru [National Research St. Petersburg State Polytechnical University, St. Petersburg, 195251 (Russian Federation)

    2015-10-27

    Conductivity and wear intensity of copper under the influence of dry friction and electric current with contact density higher 100 A/cm{sup 2} are presented. It is shown that an increase in hardness and heat outflow from a friction zone leads to the reduction of wear intensity and current contact density increase corresponding to the beginning of catastrophic wear. Structural changes, such as the formation of FeO oxide and α-Fe particles in the copper surface layer, have also been found. It is observed that a worn surface is deformed according to a viscous liquid mechanism. Such singularity is explained in terms of appearance of high-excited atomic states in deforming micro-volumes near contact spots that lead to easy stress relaxation by local plastic shears in the vicinity of stress concentrators. In common this effect allows to achieve high wear resistance.

  2. 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)

  3. 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.

  4. Prediction and analysis of 3D hydrofoil and propeller under potential flow using panel method

    Directory of Open Access Journals (Sweden)

    Chen Chen-Wei

    2016-01-01

    Full Text Available Potential flow over an airfoil plays an important historical role in the theory of airfoil. The governing equation for potential flow is Laplace’s equation. One of Green’s identities can be used to write a solution to Laplace’s equation as a boundary integral. Using distributions of singularity solutions and determining their strength via the boundary conditions is the essence of panel method. This paper introduces a quick prediction method of three-dimensional hydrofoil and propeller performance based on panel method. The surface of hydrofoil and propeller is divided into numbers of quadrilateral panels. Combined sources with doublets singularities will be distributed on the corners of panels. Calculated blade pressure distributions of hydrofoil and propeller agree well with experimental data. Several sample calculations have been included using panel method.

  5. 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.

  6. An assessment of wind energy potential in Iberia under climate change

    Science.gov (United States)

    Liberato, Margarida L. R.; Santos, João A.; Rochinha, Carlos; Reyers, Mark; Pinto, Joaquim G.

    2015-04-01

    Wind energy potential in Iberia is assessed for recent-past (1961-2000) and future (2041-2070) climates. For recent-past, a COSMO-CLM simulation driven by ERA-40 is used. COSMO-CLM simulations driven by ECHAM5 following the A1B scenario are used for future projections. A 2 MW rated power wind turbine is selected. Mean potentials, inter-annual variability and irregularity are discussed on annual/seasonal scales and on a grid resolution of 20 km. For detailed regional assessments eight target sites are considered. For recent-past conditions, the highest daily mean potentials are found in winter over northern and eastern Iberia, particularly on high-elevation or coastal regions. In northwestern Iberia, daily potentials frequently reach maximum wind energy output (50 MWh day-1), particularly in winter. Southern Andalucía reveals high potentials throughout the year, whereas the Ebro valley and central-western coast show high potentials in summer. The irregularity in annual potentials is moderate (2 MWh day-1). The northward displacement of North Atlantic westerly winds (autumn-spring) and the strengthening of easterly flows (summer) are key drivers of future projections. Santos, J.A.; Rochinha, C.; Liberato, M.L.R.; Reyers, M.; Pinto, J.G. (2015) Projected changes in wind energy potentials over Iberia. Renewable Energy, 75, 1: 68-80. doi: 10.1016/j.renene.2014.09.026 Acknowledgements: This work was partially supported by FEDER (Fundo Europeu de Desenvolvimento Regional) funds through the COMPETE (Programa Operacional Factores de Competitividade) and by national funds through FCT (Fundação para a Ciência e a Tecnologia, Portugal) under project STORMEx FCOMP-01-0124-FEDER-019524 (PTDC/AAC-CLI/121339/2010).

  7. Ellipso-Microscopic Observation of Titanium Surface under UV-Light Irradiation

    International Nuclear Information System (INIS)

    Fushimi, K.; Kurauchi, K.; Nakanishi, T.; Hasegawa, Y.; Ueda, M.; Ohtsuka, T.

    2016-01-01

    The ellipso-microscopic observation of a titanium surface undergoing anodization in 0.05 mol dm -3 of H 2 SO 4 was conducted. During irradiation by ultra-violet (UV) light with a wavelength of 325 nm, the titanium surface allowed for the flow of a photo-induced current and showed up as a bright, patch-like image on an ellipso-microscopic view. The brightness and patch-pattern in the image changed with flowing photo-induced current. The changes in the brightness and the image corresponded to the formation and/or degradation of titanium oxide due to the photo-electrochemical reaction of the oxide. An in situ monitoring using the ellipso-microscope revealed that the film change was dependent on the irradiation light power, by UV-light increases the anodic current and results in the initiation of pitting at lower potentials as compared with the non-irradiated condition.

  8. 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.

  9. Potential of hyperspectral imaging to assess the stability of mudflat surfaces by mapping sediment characteristics

    Science.gov (United States)

    Smith, Geoff; Thomson, Andrew; Moller, Iris; Kromkamp, Jacco

    2003-03-01

    This work assessed the suitability of hyperspectral data for estimating mudflat surface characteristics related to stability. Due to the inaccessibility of intertidal areas, precise ground-based measurements of mudflat stability are difficult to conduct. Remote sensing can provide full spatial coverage and non-intrusive measurement. As stability changes on mudflats are linked to subtle differences in mudflat surface characteristics, they can potentially be mapped by hyperspectral data. Hyperspectral images were collected along with near contemporary ground measurements. An unsupervised classification gave a map which confirmed that a channel bar was mainly sand whereas soft mud dominated an adjacent embayment. Multiple regression analysis was used to relate surface characteristics to hyperspectral data to construct regression equations. Erosion shear stress was estimated directly from the hyperspectral data and also by a relationship with the surface characteristics. The results of the thematic class map matched well with the known situation at the site during image acquisition. The maps of surface characteristics highlighted the additional information that can be extracted from hyperspectral data. Stability maps, based on the erosion shear stress, can be used as a basis for predicting the likely future behaviour in this dynamic environment and will be of use for coastal zone management.

  10. Review: the potential impact of surface crystalline states of titanium for biomedical applications.

    Science.gov (United States)

    Barthes, Julien; Ciftci, Sait; Ponzio, Florian; Knopf-Marques, Helena; Pelyhe, Liza; Gudima, Alexandru; Kientzl, Imre; Bognár, Eszter; Weszl, Miklós; Kzhyshkowska, Julia; Vrana, Nihal Engin

    2018-05-01

    In many biomedical applications, titanium forms an interface with tissues, which is crucial to ensure its long-term stability and safety. In order to exert control over this process, titanium implants have been treated with various methods that induce physicochemical changes at nano and microscales. In the past 20 years, most of the studies have been conducted to see the effect of topographical and physicochemical changes of titanium surface after surface treatments on cells behavior and bacteria adhesion. In this review, we will first briefly present some of these surface treatments either chemical or physical and we explain the biological responses to titanium with a specific focus on adverse immune reactions. More recently, a new trend has emerged in titanium surface science with a focus on the crystalline phase of titanium dioxide and the associated biological responses. In these recent studies, rutile and anatase are the major two polymorphs used for biomedical applications. In the second part of this review, we consider this emerging topic of the control of the crystalline phase of titanium and discuss its potential biological impacts. More in-depth analysis of treatment-related surface crystalline changes can significantly improve the control over titanium/host tissue interface and can result in considerable decreases in implant-related complications, which is currently a big burden on the healthcare system.

  11. Perchlorate formation on Mars through surface radiolysis-initiated atmospheric chemistry: A potential mechanism

    Science.gov (United States)

    Wilson, Eric H.; Atreya, Sushil K.; Kaiser, Ralf I.; Mahaffy, Paul R.

    2016-08-01

    Recent observations of the Martian surface by the Phoenix lander and the Sample Analysis at Mars indicate the presence of perchlorate (ClO4-). The abundance and isotopic composition of these perchlorates suggest that the mechanisms responsible for their formation in the Martian environment may be unique in our solar system. With this in mind, we propose a potential mechanism for the production of Martian perchlorate: the radiolysis of the Martian surface by galactic cosmic rays, followed by the sublimation of chlorine oxides into the atmosphere and their subsequent synthesis to form perchloric acid (HClO4) in the atmosphere, and the surface deposition and subsequent mineralization of HClO4 in the regolith to form surface perchlorates. To evaluate the viability of this mechanism, we employ a one-dimensional chemical model, examining chlorine chemistry in the context of Martian atmospheric chemistry. Considering the chlorine oxide, OClO, we find that an OClO flux as low as 3.2 × 107 molecules cm-2 s-1 sublimated into the atmosphere from the surface could produce sufficient HClO4 to explain the perchlorate concentration on Mars, assuming an accumulation depth of 30 cm and integrated over the Amazonian period. Radiolysis provides an efficient pathway for the oxidation of chlorine, bypassing the efficient Cl/HCl recycling mechanism that characterizes HClO4 formation mechanisms proposed for the Earth but not Mars.

  12. 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.

  13. Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.

    Science.gov (United States)

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos

    2012-12-21

    Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.

  14. Surface Acoustic WaveAmmonia Sensors Based on ST-cut Quartz under Periodic Al Structure

    Directory of Open Access Journals (Sweden)

    Ming-Yau Su

    2009-02-01

    Full Text Available Surface acoustic wave (SAW devices are key components for sensing applications. SAW propagation under a periodic grating was investigated in this work. The theoretical method used here is the space harmonic method. We also applied the results of SAW propagation studied in this work to design a two-port resonator with an Al grating on ST-cut quartz. The measured frequency responses of the resonator were similar to the simulation ones. Then, the chemical interface of polyaniline/WO3 composites was coated on the SAW sensor for ammonia detection. The SAW sensor responded to ammonia gas and could be regenerated using dry nitrogen.

  15. Creep of MDF panels under constant load and cyclic environmental conditions. Influence of surface coating

    OpenAIRE

    Fernández-Golfín Seco, J. I.; Díez Barra, M. Rafael

    1997-01-01

    Four different strategies of surface coating (based on 80 g m2 melamin impregnated papers) were used on 19 mm thick commercial MDF panels to assess its reological behaviour under cyclic humidity conditions (20ºC 30 % rh-20ºC 90 % rh). Three different levels of stress (20 %, 30 % and 40 %), based on the ultimate load in bending, were used. Tests were conducted by means of the three points load system. For the same stress level, the relative creep of MDF panels was higher than that in par...

  16. 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

  17. Preincubation of Penicillium commune conidia under modified atmosphere conditions: Influence on growth potential as determined by an impedimetric method

    DEFF Research Database (Denmark)

    Haasum, Iben; Nielsen, Per Væggemose

    1996-01-01

    The combined effect of preincubation time, relative humidity (r.h.), headspace carbon dioxide (CO2) and oxygen (O2) on subsequent growth potential of conidia from Penicillium commune was studied using Response Surface Modelling (RSM). Native conidia were preincubated under modified atmosphere...... conditions in sealed vials for 14, 35 and 56 d. Lag time and growth rates were determined using impedance microbiology on a Bactometer. Conidia survived and some swelling was observed during all experimental preincubation conditions. Regression analysis of the subsequent growth responses showed that relative...... humidity in the vials was the most significant factor affecting lag time of the conidia after preincubation for 14 and 35 d. Storage for 35 d extended lag times by 15 h when the level of r.h. was increased from 41% to 80%. After prolonged storage (56 d) r.h and CO2 levels elicited a significant effect...

  18. Tension moderation and fluctuation spectrum in simulated lipid membranes under an applied electric potential.

    Science.gov (United States)

    Loubet, Bastien; Lomholt, Michael Andersen; Khandelia, Himanshu

    2013-10-28

    We investigate the effect of an applied electric potential on the mechanics of a coarse grained POPC bilayer under tension. The size and duration of our simulations allow for a detailed and accurate study of the fluctuations. Effects on the fluctuation spectrum, tension, bending rigidity, and bilayer thickness are investigated in detail. In particular, the least square fitting technique is used to calculate the fluctuation spectra. The simulations confirm a recently proposed theory that the effect of an applied electric potential on the membrane will be moderated by the elastic properties of the membrane. In agreement with the theory, we find that the larger the initial tension the larger the effect of the electric potential. Application of the electric potential increases the amplitude of the long wavelength part of the spectrum and the bending rigidity is deduced from the short wavelength fluctuations. The effect of the applied electric potential on the bending rigidity is non-existent within error bars. However, when the membrane is stretched there is a point where the bending rigidity is lowered due to a decrease of the thickness of the membrane. All these effects should prove important for mechanosensitive channels and biomembrane mechanics in general.

  19. Bioavailability of the Nano-Unit 14C-Agrochemicals Under Various Water Potential.

    Science.gov (United States)

    Jung, S C; Kim, H G; Kuk, Y I; Ahn, H G; Senseman, S A; Lee, D J

    2015-08-01

    The study was conducted to investigate the effects of water potential on bioavailability of the nano-unit 14C-cafenstrole, 14C-pretilachlor, 14C-benfuresate, 14C-simetryn and 14C-oxyfluorfen applied with or without dimepiperate or daimuron under various water potential conditions. The highest bioavailable concentration in soil solution (BCSS) was found at 60% soil moisture, while the lowest occurred at 50% soil moisture for soil-applied alone or in combination. All water potential conditions differed significantly from each other with variations in total bioavailable amount in soil solution (TBSS) when either dimepiperate or daimuron were added to the soil, and changes were directly proportional to variations in water potential. Across all treatments, TBSS at 80% soil moisture was three to four times greater than that at 50% soil moisture when applied alone or in combination with dimepiperate or daimuron. Cafenstrole and simetryn had distribution coefficient (Kd) values <64 ml g-1 and a TBSS ranging from 10 to 44 ng g-1 soil, regardless of water potential conditions applied alone or in combination. Pretilachlor and benfuresate had Kd values <15 ml g-1 and a TBSS range of 38 to 255 ng g-1 soil when applied with or without dimepiperate or daimuron.

  20. Growing Pereskia aculeata under intermittent irrigation according to levels of matric potential reduction

    Directory of Open Access Journals (Sweden)

    Carla Regina Amorim dos Anjos Queiroz

    2015-03-01

    Full Text Available Pereskia aculeata Mill., popularly known in Brazil as “Ora-pro-nobis”, is an unconventional edible vegetable. Taking into account its potential for agronomic cultivation, this study aimed to evaluate the growth response of this plant under intermittent drought through controlled reductions in the substrate matric potential, in a greenhouse. Treatments consisted of adding to the pots a volume of water to raise the matric potential to -5 kPa, according to the water retention curve in the substrate, whenever the mean substrate matric potential reached values between -10 kPa and -70 kPa, depending on the treatment. At 140 days after transplanting, leaf area and dry mass of leaves, stems and roots were determined. The intermittent reduction of the matric potential in the root zone of “Ora-pro-nobis” affected less the dry mass accumulation in leaves (reduction of 21.4% than in stems (reduction of 48.1% and roots (reduction of 63.7%, and that is interesting because leaves are the main commercial product of this plant. The treatment also modified the proportionality of dry mass allocation among plant parts and reduced the photosynthetic efficiency of leaves, fact evidenced by the linear increase of the specific leaf area (0.63 cm2 g-1kPa-1 and leaf area ratio (0.39 cm-2 g-1kPa-1, although not affecting directly the leaf area.

  1. Germination of Winter Annual Grass Weeds under a Range of Temperatures and Water Potentials

    DEFF Research Database (Denmark)

    Scherner, Ananda; Melander, Bo; Jensen, Peter Kryger

    2017-01-01

    Silky windgrass and annual bluegrass are among the most troublesome weeds in northern European winter crops, while problems with rattail fescue have been especially linked to direct-drilling practices. This study investigated the germination patterns of silky windgrass, annual bluegrass, and ratt......Silky windgrass and annual bluegrass are among the most troublesome weeds in northern European winter crops, while problems with rattail fescue have been especially linked to direct-drilling practices. This study investigated the germination patterns of silky windgrass, annual bluegrass......, and rattail fescue in multiple water potentials and temperature regimes. Temperature and water potential effects were similar between silky windgrass and rattail fescue, but differed from annual bluegrass. The three grass weeds were able to germinate under low water potential (−1.0 MPa), although water...... potentials ≤−0.25 MPa strongly delayed their germination. Silky windgrass and rattail fescue seeds were able to germinate at 1 C, while the minimum temperature for annual bluegrass germination was 5 C. Germination of silky windgrass and rattail fescue was very similar across temperature and water potentials...

  2. 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

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

    Directory of Open Access Journals (Sweden)

    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.

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

    KAUST Repository

    Kar, Prasenjit

    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

  5. Interrogation of Chesapeake Bay sediment microbial communities for intrinsic alkane-utilizing potential under anaerobic conditions.

    Science.gov (United States)

    Johnson, Jamie M; Wawrik, Boris; Isom, Catherine; Boling, Wilford B; Callaghan, Amy V

    2015-02-01

    Based on the transient exposure of Chesapeake Bay sediments to hydrocarbons and the metabolic versatility of known anaerobic alkane-degrading microorganisms, it was hypothesized that distinct Bay sediment communities, governed by geochemical gradients, would have intrinsic alkane-utilizing potential under sulfate-reducing and/or methanogenic conditions. Sediment cores were collected along a transect of the Bay. Community DNA was interrogated via pyrosequencing of 16S rRNA genes, PCR of anaerobic hydrocarbon activation genes, and qPCR of 16S rRNA genes and genes involved in sulfate reduction/methanogenesis. Site sediments were used to establish microcosms amended with n-hexadecane under sulfate-reducing and methanogenic conditions. Sequencing of 16S rRNA genes indicated that sediments associated with hypoxic water columns contained significantly greater proportions of Bacteria and Archaea consistent with syntrophic degradation of organic matter and methanogenesis compared to less reduced sediments. Microbial taxa frequently associated with hydrocarbon-degrading communities were found throughout the Bay, and the genetic potential for hydrocarbon metabolism was demonstrated via the detection of benzyl-(bssA) and alkylsuccinate synthase (assA) genes. Although microcosm studies did not indicate sulfidogenic alkane degradation, the data suggested that methanogenic conversion of alkanes was occurring. These findings highlight the potential role that anaerobic microorganisms could play in the bioremediation of hydrocarbons in the Bay. © FEMS 2014. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  6. CO2 emissions mitigation potential of solar home systems under clean development mechanism in India

    International Nuclear Information System (INIS)

    Purohit, Pallav

    2009-01-01

    The Government of India has taken several initiatives for promotion of solar energy systems in the country during the last two decades. A variety of policy measures have been adopted which include provision of financial and fiscal incentives to the potential users of solar energy systems however, only 0.4 million solar home systems (SHSs) have been installed so far that is far below their respective potential. 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 (Annex-I) countries with an incentive to invest in emission reduction projects in developing (non-Annex-I) countries to achieve a reduction in carbon dioxide (CO 2 ) emissions at lowest cost that also promotes sustainable development in the host country. SHSs could be of interest under the CDM because they directly displace greenhouse gas (GHG) emissions while contributing to sustainable rural development, if developed correctly. In this study an attempt has been made to estimate the CO 2 mitigation potential of SHSs under CDM in India.

  7. Modeling the yield potential of dryland canola under current and future climates in California

    Science.gov (United States)

    George, N.; Kaffka, S.; Beeck, C.; Bucaram, S.; Zhang, J.

    2012-12-01

    Models predict that the climate of California will become hotter, drier and more variable under future climate change scenarios. This will lead to both increased irrigation demand and reduced irrigation water availability. In addition, it is predicted that most common Californian crops will suffer a concomitant decline in productivity. To remain productive and economically viable, future agricultural systems will need to have greater water use efficiency, tolerance of high temperatures, and tolerance of more erratic temperature and rainfall patterns. Canola (Brassica napus) is the third most important oilseed globally, supporting large and well-established agricultural industries in Canada, Europe and Australia. It is an agronomically useful and economically valuable crop, with multiple end markets, that can be grown in California as a dryland winter rotation with little to no irrigation demand. This gives canola great potential as a new crop for Californian farmers both now and as the climate changes. Given practical and financial limitations it is not always possible to immediately or widely evaluate a crop in a new region. Crop production models are therefore valuable tools for assessing the potential of new crops, better targeting further field research, and refining research questions. APSIM is a modular modeling framework developed by the Agricultural Production Systems Research Unit in Australia, it combines biophysical and management modules to simulate cropping systems. This study was undertaken to examine the yield potential of Australian canola varieties having different water requirements and maturity classes in California using APSIM. The objective of the work was to identify the agricultural regions of California most ideally suited to the production of Australian cultivars of canola and to simulate the production of canola in these regions to estimate yield-potential. This will establish whether the introduction and in-field evaluation of better

  8. Modeling of metal nanocluster growth on patterned substrates and surface pattern formation under ion bombardment

    Energy Technology Data Exchange (ETDEWEB)

    Numazawa, Satoshi

    2012-11-01

    This work addresses the metal nanocluster growth process on prepatterned substrates, the development of atomistic simulation method with respect to an acceleration of the atomistic transition states, and the continuum model of the ion-beam inducing semiconductor surface pattern formation mechanism. Experimentally, highly ordered Ag nanocluster structures have been grown on pre-patterned amorphous SiO{sub 2} surfaces by oblique angle physical vapor deposition at room temperature. Despite the small undulation of the rippled surface, the stripe-like Ag nanoclusters are very pronounced, reproducible and well-separated. The first topic is the investigation of this growth process with a continuum theoretical approach to the surface gas condensation as well as an atomistic cluster growth model. The atomistic simulation model is a lattice-based kinetic Monte-Carlo (KMC) method using a combination of a simplified inter-atomic potential and experimental transition barriers taken from the literature. An effective transition event classification method is introduced which allows a boost factor of several thousand compared to a traditional KMC approach, thus allowing experimental time scales to be modeled. The simulation predicts a low sticking probability for the arriving atoms, millisecond order lifetimes for single Ag monomers and {approx}1 nm square surface migration ranges of Ag monomers. The simulations give excellent reproduction of the experimentally observed nanocluster growth patterns. The second topic specifies the acceleration scheme utilized in the metallic cluster growth model. Concerning the atomistic movements, a classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements

  9. Nanoconfined water under electric field at constant chemical potential undergoes electrostriction

    Science.gov (United States)

    Vanzo, Davide; Bratko, D.; Luzar, Alenka

    2014-02-01

    Electric control of nanopore permeation by water and solutions enables gating in membrane ion channels and can be exploited for transient surface tuning of rugged substrates, to regulate capillary permeability in nanofluidics, and to facilitate energy absorption in porous hydrophobic media. Studies of capillary effects, enhanced by miniaturization, present experimental challenges in the nanoscale regime thus making molecular simulations an important complement to direct measurement. In a molecular dynamics (MD) simulation, exchange of water between the pores and environment requires modeling of coexisting confined and bulk phases, with confined water under the field maintaining equilibrium with the unperturbed environment. In the present article, we discuss viable methodologies for MD sampling in the above class of systems, subject to size-constraints and uncertainties of the barostat function under confinement and nonuniform-field effects. Smooth electric field variation is shown to avoid the inconsistencies of MD integration under abruptly varied field and related ambiguities of conventional barostatting in a strongly nonuniform interfacial system. When using a proper representation of the field at the border region of the confined water, we demonstrate a consistent increase in electrostriction as a function of the field strength inside the pore open to a field-free aqueous environment.

  10. Analytical modelling of acoustic emission from buried or surface-breaking cracks under stress

    International Nuclear Information System (INIS)

    Ben Khalifa, W; Jezzine, K; Hello, G; Grondel, S

    2012-01-01

    Acoustic emission (AE) is a non-destructive testing method used in various industries (aerospace, petrochemical and pressure-vessel industries in general, power generation, civil engineering, mechanical engineering, etc...) for the examination of large structures subjected to various stresses (e.g. mechanical loading).The energy released by a defect under stress (the AE phenomenon) can propagate as guided waves in thin structures or as surface Rayleigh waves in thick ones. Sensors (possibly permanently) are positioned at various locations on the structure under examination and are assumed to be sensitive to these waves. Then, post-processing tools typically based on signal processing and triangulation algorithms can be used to inverse these data, allowing one to estimate the position of the defect from which emanates the waves measured. The French Atomic Energy Commission is engaged in the development of tools for simulating AE examinations. These tools are based on specific models for the AE sources, for the propagation of guided or Rayleigh waves and for the behaviour of AE sensors. Here, the coupling of a fracture mechanics based model for AE source and surface/guided wave propagation models is achieved through an integral formulation relying on the elastodynamic reciprocity principle. As a first approximation, a simple piston-like model is used to predict the sensitivity of AE sensors. Predictions computed by our simulation tool are compared to results from the literature for validation purpose.

  11. Monte Carlo simulation of stress corrosion cracking on smooth surface under non-uniform stress condition

    International Nuclear Information System (INIS)

    Suzuki, Hiromitsu; Tohgo, Keiichiro; Shimamura, Yoshinobu; Nakayama, Guen; Hirano, Takashi

    2008-01-01

    A Monte Carlo simulation model for the process of stress corrosion cracking (SCC) in structural metal materials under non-uniform stress condition has been proposed. The possible number of crack initiations is set for given space and initiation times for all cracks are assigned random numbers based on exponential distributions depending on stress level. Sites and lengths of the cracks are assigned by random numbers based on uniform distribution and normal distribution, respectively. Coalescence of cracks and subcritical crack growth are determined based on the fracture mechanics concept. Through the SCC process in the model, the influence of semi-elliptical surface cracks is taken into consideration. SCC simulations were carried out on a smooth surface under two kinds of non-uniform stress conditions such as residual stress distribution around a weld line. Multiple parallel cracks and multiple cracks along narrow high stress region were obtained depending on the stress distributions, respectively. Simulation results exhibit the applicability of the model to describe the SCC behavior observed in real structures. (author)

  12. Robust design optimization method for centrifugal impellers under surface roughness uncertainties due to blade fouling

    Science.gov (United States)

    Ju, Yaping; Zhang, Chuhua

    2016-03-01

    Blade fouling has been proved to be a great threat to compressor performance in operating stage. The current researches on fouling-induced performance degradations of centrifugal compressors are based mainly on simplified roughness models without taking into account the realistic factors such as spatial non-uniformity and randomness of the fouling-induced surface roughness. Moreover, little attention has been paid to the robust design optimization of centrifugal compressor impellers with considerations of blade fouling. In this paper, a multi-objective robust design optimization method is developed for centrifugal impellers under surface roughness uncertainties due to blade fouling. A three-dimensional surface roughness map is proposed to describe the nonuniformity and randomness of realistic fouling accumulations on blades. To lower computational cost in robust design optimization, the support vector regression (SVR) metamodel is combined with the Monte Carlo simulation (MCS) method to conduct the uncertainty analysis of fouled impeller performance. The analyzed results show that the critical fouled region associated with impeller performance degradations lies at the leading edge of blade tip. The SVR metamodel has been proved to be an efficient and accurate means in the detection of impeller performance variations caused by roughness uncertainties. After design optimization, the robust optimal design is found to be more efficient and less sensitive to fouling uncertainties while maintaining good impeller performance in the clean condition. This research proposes a systematic design optimization method for centrifugal compressors with considerations of blade fouling, providing a practical guidance to the design of advanced centrifugal compressors.

  13. Surface reconstruction of GaAs(001) nitrided under the controlled As partial pressure [rapid communication

    Science.gov (United States)

    Imayoshi, Takahiro; Oigawa, Haruhiro; Shigekawa, Hidemi; Tokumoto, Hiroshi

    2003-08-01

    Under the controlled As partial pressure, the nitridation process of GaAs(0 0 1)-(2 × 4) surface was studied using a scanning tunneling microscope (STM) combined with an electron cyclotron resonance plasma-assisted molecular beam epitaxy system. With either prolonging the nitridation time or decreasing the As partial pressure, the previously reported (3 × 3) structure with two dimers per surface cell ((3 × 3)-2D) was found to progressively convert into a new (3 × 3) structure characterized by one dimer per surface cell ((3 × 3)-1D). Reversely the exposure to arsenic transformed the structure from (3 × 3)-1D to (3 × 3)-2D, suggesting that the topmost layer is composed of As 2-dimers. Based on these STM images together with the X-ray photoelectron spectroscopy data, we propose the new As 2-dimer coverage models to explain both (3 × 3)-1D and -2D structures involving the exchange reaction of arsenic with nitrogen in the subsurface region of GaAs.

  14. Longevity of Sclerotinia sclerotiorum sclerotia on the soil surface under field conditions

    Directory of Open Access Journals (Sweden)

    Ricardo Brustolin

    2016-06-01

    Full Text Available ABSTRACT The longevity of Sclerotinia sclerotiorum sclerotia was quantified in an experiment carried out in the field. Sclerotia naturally formed in soybean plants in an infested commercial field were collected in a grain-cleaning machine and those present in the stem pith, with c.a. 8 mm in length and 1.9 mm in diameter were selected. Fifty sclerotia were kept inside a white nylon mesh (0.25mm screen bag (25 x 25cm. Eighty bags were laid on the soil surface-simulating no till farming. At monthly intervals, four bags were taken and brought to the laboratory. Sclerotia were washed with tap water and surface desinfested with sodium hypochlorite and exposed to germinate on sterilized moist river sand in a growth chamber at 15oC and 12h photoperiod. After 12 months, sclerotia kept on the soil surface, lost their viability. It may be concluded that under no till, crop rotation with nonsusceptible crops, can reduce the sclerotia bank in the soil.

  15. Doping Evolution of the Underlying Fermi Surface in La_2−xSr_xCuO_4

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, T.

    2010-05-03

    We have performed a systematic doping dependent study of La{sub 2-x}Sr{sub x}CuO{sub 4} (LSCO) (0.03 {le} x {le} 0.3) by angle-resolved photoemission spectroscopy. In the entire doping range, the underlying 'Fermi surface' determined from the low energy spectral weight approximately satisfies Luttinger's theorem, even down to the lightly-doped region. This is in strong contrast to the result on Ca{sub 2-x}Na{sub x}CuO{sub 2}Cl{sub 2} (Na-CCOC), which shows a strong deviation from Luttinger's theorem. The differences between LSCO and Na-CCOC are correlated with the different behaviors of the chemical potential shift and spectral weight transfer induced by hole doping.

  16. Potential Risk Analysis of Tailings Dam under Preloading Condition and Its Countermeasures

    Directory of Open Access Journals (Sweden)

    Shuren Wang

    2015-01-01

    Full Text Available It is very important for mine production safety to ensure the stability of the tailings dam. Taking a flatland tailings pond as the background, a threedimensional computational model was built based on a tailings dam under mullock heap preloading condition. Considering the current operating water level conditions, a liquid-solid coupling analysis of the model was conducted.The deformation characteristics of the tailings dam were revealed during successive preloading at the front of the dam. The safety factor and the potential slide face of the tailings dam were calculated under different conditions using the strength reduction method. The results show that the tailings dam in its current condition is basically stable, but if the mullock heap continues to be heightened, the tailings dam will become unstable. Therefore, in order to limit the height of the mullock heap, establishing a monitor and early warning mechanism are put forward to ensure mine production safety.

  17. Potential effects of groundwater and surface water contamination in an urban area, Qus City, Upper Egypt

    Science.gov (United States)

    Abdalla, Fathy; Khalil, Ramadan

    2018-05-01

    The potential effects of anthropogenic activities, in particular, unsafe sewage disposal practices, on shallow groundwater in an unconfined aquifer and on surface water were evaluated within an urban area by the use of hydrogeological, hydrochemical, and bacteriological analyses. Physicochemical and bacteriological data was obtained from forty-five sampling points based on33 groundwater samples from variable depths and 12 surface water samples. The pollution sources are related to raw sewage and wastewater discharges, agricultural runoff, and wastewater from the nearby Paper Factory. Out of the 33 groundwater samples studied, 17 had significant concentrations of NO3-, Cl- and SO42-, and high bacteria counts. Most of the water samples from the wells contained high Fe, Mn, Pb, Zn, Cd, and Cr. The majority of surface water samples presented high NO3- concentrations and high bacteria counts. A scatter plot of HCO3- versus Ca indicates that 58% of the surface water samples fall within the extreme contamination zone, while the others are within the mixing zone; whereas 94% of groundwater samples showed evidence of mixing between groundwater and wastewater. The bacteriological assessment showed that all measured surface and groundwater samples contained Escherichia coli and total coliform bacteria. A risk map delineated four classes of contamination, namely, those sampling points with high (39.3%), moderate (36.3%), low (13.3%), and very low (11.1%) levels of contamination. Most of the highest pollution points were in the middle part of the urban area, which suffers from unmanaged sewage and industrial effluents. Overall, the results demonstrate that surface and groundwater in Qus City are at high risk of contamination by wastewater since the water table is shallow and there is a lack of a formal sanitation network infrastructure. The product risk map is a useful tool for prioritizing zones that require immediate mitigation and monitoring.

  18. Potential energy surface of triplet N{sub 2}O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G., E-mail: truhlar@umn.edu [Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States)

    2016-01-14

    We present a global ground-state triplet potential energy surface for the N{sub 2}O{sub 2} system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N{sub 2}, O{sub 2}, and nitric oxide (NO), the interaction of a triatomic molecule (N{sub 2}O and NO{sub 2}) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances.

  19. A New Method for Obtaining the Baryons Mass under the Killingbeck Plus Isotonic Oscillator Potentials

    Directory of Open Access Journals (Sweden)

    Nasrin Salehi

    2016-01-01

    Full Text Available The spectrum of ground state and excited baryons (N, Δ, Λ, Σ, Ξ, and Ω particles has been investigated by using nonrelativistic quantum mechanics under the Killingbeck plus isotonic oscillator potentials. Using the Jacobi coordinates, anzast method, and generalized Gürsey Radicati (GR mass formula the three-body-wave equation is solved to calculate the different states of the considered baryons. A comparison between our calculations and the available experimental data shows that the position of the Roper resonances of the nucleon, the ground states, and the excited multiplets up to three GeV are in general well reproduced. Also one can conclude that the interaction between the quark constituents of baryon resonances could be described adequately by using the combination of Killingbeck and isotonic oscillator potentials form.

  20. Potential-based and non-potential-based cohesive zone formulations under mixed-mode separation and over-closure-Part II: Finite element applications

    Science.gov (United States)

    Máirtín, Éamonn Ó.; Parry, Guillaume; Beltz, Glenn E.; McGarry, J. Patrick

    2014-02-01

    This paper, the second of two parts, presents three novel finite element case studies to demonstrate the importance of normal-tangential coupling in cohesive zone models (CZMs) for the prediction of mixed-mode interface debonding. Specifically, four new CZMs proposed in Part I of this study are implemented, namely the potential-based MP model and the non-potential-based NP1, NP2 and SMC models. For comparison, simulations are also performed for the well established potential-based Xu-Needleman (XN) model and the non-potential-based model of van den Bosch, Schreurs and Geers (BSG model). Case study 1: Debonding and rebonding of a biological cell from a cyclically deforming silicone substrate is simulated when the mode II work of separation is higher than the mode I work of separation at the cell-substrate interface. An active formulation for the contractility and remodelling of the cell cytoskeleton is implemented. It is demonstrated that when the XN potential function is used at the cell-substrate interface repulsive normal tractions are computed, preventing rebonding of significant regions of the cell to the substrate. In contrast, the proposed MP potential function at the cell-substrate interface results in negligible repulsive normal tractions, allowing for the prediction of experimentally observed patterns of cell cytoskeletal remodelling. Case study 2: Buckling of a coating from the compressive surface of a stent is simulated. It is demonstrated that during expansion of the stent the coating is initially compressed into the stent surface, while simultaneously undergoing tangential (shear) tractions at the coating-stent interface. It is demonstrated that when either the proposed NP1 or NP2 model is implemented at the stent-coating interface mixed-mode over-closure is correctly penalised. Further expansion of the stent results in the prediction of significant buckling of the coating from the stent surface, as observed experimentally. In contrast, the BSG model

  1. Anharmonic effective pair potentials of gold under high pressure and high temperature

    CERN Document Server

    Okube, M; Ohtaka, O; Fukui, H; Katayama, Y; Utsumi, W

    2002-01-01

    In order to examine the effect of pressure on the anharmonicity of Au, extended x-ray absorption fine-structure spectra near the Au L sub 3 edge were measured in the temperature range from 300 to 1100 K under pressures up to 14 GPa using large-volume high-pressure devices and synchrotron radiation. The anharmonic effective pair potentials of Au, V (u) = au sup 2 + bu sup 3 , at 0.1 MPa, 6 and 14 GPa have been calculated. The pressure dependence of the thermal expansion coefficients has also been evaluated. The reliability of the anharmonic correction proposed on the basis of the Anderson scale has been discussed.

  2. Predicting the potential distribution in China of Euwallacea fornicates (Eichhoff) under current and future climate conditions

    OpenAIRE

    Ge, Xuezhen; Jiang, Chao; Chen, Linghong; Qiu, Shuang; Zhao, Yuxiang; Wang, Tao; Zong, Shixiang

    2017-01-01

    Euwallacea fornicatus (Eichhoff) is an important forest pest that has caused serious damage in America and Vietnam. In 2014, it attacked forests of Acer trialatum in the Yunnan province of China, creating concern in China?s Forestry Bureau. We used the CLIMEX model to predict and compare the potential distribution for E. fornicates in China under current (1981?2010) and projected climate conditions (2011?2040) using one scenario (RCP8.5) and one global climate model (GCM), CSIRO-Mk3-6-0. Unde...

  3. Predicting hydrocarbon potential of an earth formation underlying a body of water

    International Nuclear Information System (INIS)

    Kaplan, I.R.; Demaison, G.J.

    1983-01-01

    A method for the on-site collection and examination of small concentrations of methane dissolved in water so as to predict hydrocarbon potential of an earth formation underlying a body of water, said formation being a source of said methane, comprises: (i) sampling the water; (ii) continuously vacuum separating said water into liquid and gas phases; (iii) quantitatively separating interfering gas species from methane; (iv) quantitatively oxidising said methane; (v) cryogenically trapping the resulting gaseous carbon dioxide and water vapor at a trapping station, and (vi) isotopically examining said trapped carbon dioxide and water vapour for carbon and deuterium distribution. (author)

  4. Global wheat production potentials and management flexibility under the representative concentration pathways

    Science.gov (United States)

    Balkovic, Juraj; van der Velde, Marijn; Skalsky, Rastislav; Xiong, Wei; Folberth, Christian; Khabarov, Nikolay; Smirnov, Alexey

    2014-05-01

    Global wheat production is strongly linked with food security as wheat is one of the main sources of human nutrition. Increasing or stabilizing wheat yields in response to climate change is therefore imperative. To do so will require agricultural management interventions that have different levels of flexibility at regional level. Climate change is expected to worsen wheat growing conditions in many places and thus negatively impact on future management opportunities for sustainable intensification. We quantified, in a spatially explicit manner, global wheat yield developments under the envelope of Representative Concentration Pathways (RCP 2.6, 4.5, 6.0 and 8.5) under current and alternative fertilization and irrigation management to estimate future flexibility to cope with climate change impacts. A large-scale implementation of the EPIC model was integrated with the most recent information on global wheat cultivation currently available, and it was used to simulate regional and global wheat yields and production under historical climate and the RCP-driven and bias-corrected HadGEM2-ES climate projections. Fertilization and irrigation management scenarios were designed to project actual and exploitable (under current irrigation infrastructure) yields as well as the climate- and water-limited yield potentials. With current nutrient and water management, and across all RCPs, the global wheat production at the end of the century decreased from 50 to 100 Mt - with RCP2.6 having the lowest and RCP8.5 the highest impact. Despite the decrease in global wheat production potential on current cropland, the exploitable and climatic production gap of respectively 350 and 580 Mt indicates a considerable flexibility to counteract negative climate change impacts across all RCPs. Agricultural management could increase global wheat production by approximately 30% through intensified fertilization and 50% through improved fertilization and extended irrigation if nutrients or water

  5. Evaluating the Energy Recovery Potential of Nigerian Coals under Non-Isothermal Thermogravimetry

    Science.gov (United States)

    Bevan Nyakuma, Bemgba; Oladokun, Olagoke; Jauro, Aliyu; Damian Nyakuma, Denen

    2017-07-01

    This study investigated the fuel properties and energy recovery potential of two coal samples from Ihioma (IHM) and Ogboligbo (OGB) environs in Nigeria. The ultimate, proximate, and bomb calorimetric analyses of the coal were examined. Next, the rank classification and potential application of the coals were evaluated according to the ASTM standard D388. Lastly, thermal decomposition behaviour was examined by non-isothermal thermogravimetry (TG) under pyrolysis conditions from 30 - 900 °C. The results indicated IHM and OGB contain high proportions of combustible elements for potential thermal conversion. The higher heating value (HHV) of IHM was 20.37 MJ/kg whereas OGB was 16.33 MJ/kg. TG analysis revealed 55% weight loss for OGB and 76% for IHM. The residual mass was 23% for IHM and 44% for OGB. Based on the temperature profile characteristics (TPCs); Ton , Tmax , and Toff , IHM was more reactive than OGB due to its higher volatile matter (VM). Overall, results revealed the coals are Lignite (Brown) low-rank coals (LRCs) with potential for electric power generation.

  6. Cellulolytic potential under environmental changes in microbial communities from grassland litter

    Directory of Open Access Journals (Sweden)

    Renaud eBerlemont

    2014-11-01

    Full Text Available In many ecosystems, global changes are likely to profoundly affect microorganisms. In Southern California, changes in precipitation and nitrogen deposition may influence the composition and functional potential of microbial communities and their resulting ability to degrade plant material. To test whether environmental changes impact the distribution of functional groups involved in leaf litter degradation, we determined how the genomic diversity of microbial communities in a semi-arid grassland ecosystem changed under reduced precipitation or increased N deposition. We monitored communities seasonally over a period of two years to place environmental change responses into the context of natural variation. Fungal and bacterial communities displayed strong seasonal patterns, Fungi being mostly detected during the dry season whereas Bacteria were common during wet periods. Most putative cellulose degraders were associated with 33 bacterial genera and constituted ~18.2% of the microbial community. Precipitation reduction reduced bacterial abundance and cellulolytic potential whereas nitrogen addition did not affect the cellulolytic potential of the microbial community. Finally, we detected a strong correlation between the frequencies of genera putative cellulose degraders and cellulase genes. Thus, microbial taxonomic composition was predictive of cellulolytic potential. This work provides a framework for how environmental changes affect microorganisms responsible for plant litter deconstruction.

  7. 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

  8. Gases Emission From Surface Layers of Sand Moulds and Cores Stored Under the Humid Air Conditions

    Directory of Open Access Journals (Sweden)

    Kaźnica N.

    2017-12-01

    Full Text Available A large number of defects of castings made in sand moulds is caused by gases. There are several sources of gases: gases emitted from moulds, cores or protective coatings during pouring and casting solidification; water in moulding sands; moisture adsorbed from surroundings due to atmospheric conditions changes. In investigations of gas volumetric emissions of moulding sands amounts of gases emitted from moulding sand were determined - up to now - in dependence of the applied binders, sand grains, protective coatings or alloys used for moulds pouring. The results of investigating gas volumetric emissions of thin-walled sand cores poured with liquid metal are presented in the hereby paper. They correspond to the surface layer in the mould work part, which is decisive for the surface quality of the obtained castings. In addition, cores were stored under conditions of a high air humidity, where due to large differences in humidity, the moisture - from surroundings - was adsorbed into the surface layer of the sand mould. Due to that, it was possible to asses the influence of the adsorbed moisture on the gas volumetric emission from moulds and cores surface layers by means of the new method of investigating the gas emission kinetics from thin moulding sand layers heated by liquid metal. The results of investigations of kinetics of the gas emission from moulding sands with furan and alkyd resins as well as with hydrated sodium silicate (water glass are presented. Kinetics of gases emissions from these kinds of moulding sands poured with Al-Si alloy were compared.

  9. Excitation of plane Lamb wave in plate-like structures under applied surface loading

    Science.gov (United States)

    Zhou, Kai; Xu, Xinsheng; Zhao, Zhen; Yang, Zhengyan; Zhou, Zhenhuan; Wu, Zhanjun

    2018-02-01

    Lamb waves play an important role in structure health monitoring (SHM) systems. The excitation of Lamb waves has been discussed for a long time with absorbing results. However, little effort has been made towards the precise characterization of Lamb wave excitation by various transducer models with mathematical foundation. In this paper, the excitation of plane Lamb waves with plane strain assumption in isotropic plate structures under applied surface loading is solved with the Hamiltonian system. The response of the Lamb modes excited by applied loading is expressed analytically. The effect of applied loading is divided into the product of two parts as the effect of direction and the effect of distribution, which can be changed by selecting different types of transducer and the corresponding transducer configurations. The direction of loading determines the corresponding displacement of each mode. The effect of applied loading on the in-plane and normal directions depends on the in-plane and normal displacements at the surface respectively. The effect of the surface loading distribution on the Lamb mode amplitudes is mainly reflected by amplitude versus frequency or wavenumber. The frequencies at which the maxima and minima of the S0 or A0 mode response occur depend on the distribution of surface loading. The numerical results of simulations conducted on an infinite aluminum plate verify the theoretical prediction of not only the direction but also the distribution of applied loading. A pure S0 or A0 mode can be excited by selecting the appropriate direction and distribution at the corresponding frequency.

  10. Microscopic degradation mechanism of polyimide film caused by surface discharge under bipolar continuous square impulse voltage

    Science.gov (United States)

    Luo, Yang; Wu, Guang-Ning; Liu, Ji-Wu; Peng, Jia; Gao, Guo-Qiang; Zhu, Guang-Ya; Wang, Peng; Cao, Kai-Jiang

    2014-02-01

    Polyimide (PI) film is an important type of insulating material used in inverter-fed motors. Partial discharge (PD) under a sequence of high-frequency square impulses is one of the key factors that lead to premature failures in insulation systems of inverter-fed motors. In order to explore the damage mechanism of PI film caused by discharge, an aging system of surface discharge under bipolar continuous square impulse voltage (BCSIV) is designed based on the ASTM 2275 01 standard and the electrical aging tests of PI film samples are performed above the partial discharge inception voltage (PDIV). The chemical bonds of PI polymer chains are analyzed through Fourier transform infrared spectroscopy (FTIR) and the dielectric properties of unaged and aged PI samples are investigated by LCR testers HIOKI 3532-50. Finally, the micro-morphology and micro-structure changes of PI film samples are observed through scanning electron microscopy (SEM). The results show that the physical and chemical effects of discharge cut off the chemical bonds of PI polymer chains. The fractures of ether bond (C—O—C) and imide ring (C—N—C) on the backbone of a PI polymer chain leads to the decrease of molecular weight, which results in the degradation of PI polymers and the generation of new chemical groups and materials, like carboxylic acid, ketone, aldehydes, etc. The variation of microscopic structure of PI polymers can change the orientation ability of polarizable units when the samples are under an AC electric field, which would cause the dielectric constant ɛ to increase and dielectric loss tan δ to decrease. The SEM images show that the degradation path of PI film is initiated from the surface and then gradually extends to the interior with continuous aging. The injection charge could result in the PI macromolecular chain degradation and increase the trap density in the PI polymer bulk.

  11. Persistent and automatic intraoperative 3D digitization of surfaces under dynamic magnifications of an operating microscope.

    Science.gov (United States)

    Kumar, Ankur N; Miga, Michael I; Pheiffer, Thomas S; Chambless, Lola B; Thompson, Reid C; Dawant, Benoit M

    2015-01-01

    One of the major challenges impeding advancement in image-guided surgical (IGS) systems is the soft-tissue deformation during surgical procedures. These deformations reduce the utility of the patient's preoperative images and may produce inaccuracies in the application of preoperative surgical plans. Solutions to compensate for the tissue deformations include the acquisition of intraoperative tomographic images of the whole organ for direct displacement measurement and techniques that combines intraoperative organ surface measurements with computational biomechanical models to predict subsurface displacements. The later solution has the advantage of being less expensive and amenable to surgical workflow. Several modalities such as textured laser scanners, conoscopic holography, and stereo-pair cameras have been proposed for the intraoperative 3D estimation of organ surfaces to drive patient-specific biomechanical models for the intraoperative update of preoperative images. Though each modality has its respective advantages and disadvantages, stereo-pair camera approaches used within a standard operating microscope is the focus of this article. A new method that permits the automatic and near real-time estimation of 3D surfaces (at 1 Hz) under varying magnifications of the operating microscope is proposed. This method has been evaluated on a CAD phantom object and on full-length neurosurgery video sequences (∼1 h) acquired intraoperatively by the proposed stereovision system. To the best of our knowledge, this type of validation study on full-length brain tumor surgery videos has not been done before. The method for estimating the unknown magnification factor of the operating microscope achieves accuracy within 0.02 of the theoretical value on a CAD phantom and within 0.06 on 4 clinical videos of the entire brain tumor surgery. When compared to a laser range scanner, the proposed method for reconstructing 3D surfaces intraoperatively achieves root mean square

  12. Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 1. Adiabatic and diabatic potential surfaces

    NARCIS (Netherlands)

    Fishchuk, A.V.; Merritt, J.M.; Avoird, A. van der

    2007-01-01

    The three adiabatic potential surfaces of the Br(P-2)-HCN complex that correlate to the P-2 ground state of the Br atom were calculated ab initio. With the aid of a geometry-dependent diabatic mixing angle, also calculated ab initio, these adiabatic potential surfaces were transformed into a set of

  13. 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

  14. Potential sputtering of target ions by Ar q+, Pb q+ projectiles from a silicon surface

    International Nuclear Information System (INIS)

    Wang, T.S.; Zhao, Y.T.; Peng, H.B.; Wang, S.W.; Fang, Y.; Ding, D.J.; Xiao, G.Q.

    2007-01-01

    Highly charged ions have been expected to be a powerful tool for the surface modification in nano-scale. The potential sputtering of highly charged ions on semi-conductors has the potential to be applied in the micro electronics and nano-technology. In this work, the Ar q+ and Pb q+ ions produced by an electron cyclotron resonance ion source have been used as projectiles to study their potential sputtering on silicon surface. The relative sputtering ion yield is measured with a micro-channel plate, correlated to the incidence angle, charge state and velocity of ions. The experimental results show evidently charge dependence and velocity dependence. The yield induced by the ions changes steeply with the incidence angle, which is much larger than the impact of single charged ion with the same velocity. In the case of Pb 36+ impact, a significant enhancement of the yield has been observed, while the q > 20. At the same time, the yield increases proportionally with the ion velocity. However, in the case of Ar 16+ , the yield decreases versus the increase of the velocity

  15. Multiparametric Kelvin Probe Force Microscopy for the Simultaneous Mapping of Surface Potential and Nanomechanical Properties.

    Science.gov (United States)

    Xie, Hui; Zhang, Hao; Hussain, Danish; Meng, Xianghe; Song, Jianmin; Sun, Lining

    2017-03-21

    We report high-resolution multiparametric kelvin probe force microscopy (MP-KPFM) measurements for the simultaneous quantitative mapping of the contact potential difference (CPD) and nanomechanical properties of the sample in single-pass mode. This method combines functionalities of the force-distance-based atomic force microscopy and amplitude-modulation (AM) KPFM to perform measurements in single-pass mode. During the tip-sample approach-and-retract cycle, nanomechanical measurements are performed for the retract part of nanoindentation, and the CPD is measured by the lifted probe with a constant tip-sample distance. We compare the performance of the proposed method with the conventional KPFMs by mapping the CPD of multilayer graphene deposited on n-doped silicon, and the results demonstrate that MP-KPFM has comparable performance to AM-KPFM. In addition, the experimental results of a custom-fabricated polymer grating with heterogeneous surfaces validate the multiparametric imaging capability of the MP-KPFM. This method can have potential applications in finding the inherent link between nanomechanical properties and the surface potential of the materials, such as the quantification of the electromechanical response of the deformed piezoelectric materials.

  16. CASSCF/CI calculations of electronic states and potential energy surfaces of PtH2

    International Nuclear Information System (INIS)

    Balasubramanian, K.

    1987-01-01

    Complete active space MCSCF followed by MRSDCI (multireference singles and doubles configuration interaction) calculations are carried out on the electronic states of PtH 2 . Spin--orbit interaction is introduced using a relativistic configuration interaction scheme on PtH + whose d orbital Mulliken population is close to that of the d population of PtH 2 and thus enables calculation of spin--orbit splittings for the electronic states of PtH 2 . The bending potential energy surfaces of the 1 A 1 and 3 A 1 states are obtained. The 1 A 1 surface has a bent minimum and dissociates almost without a barrier into Pt( 1 S 0 ) and H 2 , while the 3 A 1 state has a large (--55 kcal/mol) barrier to dissociation into Pt( 3 D 3 )+H 2 . The ground state of PtH 2 is a bent 1 A 1 state (θ = 85 0 )

  17. Rotational Energy Transfer of N2 Determined Using a New Ab Initio Potential Energy Surface

    Science.gov (United States)

    Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

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

    Directory of Open Access Journals (Sweden)

    Yi-Min Wang

    2014-12-01

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

  19. A nonlinear electrostatic potential change in the T-system of skeletal muscle detected under passive recording conditions using potentiometric dyes.

    Science.gov (United States)

    Heiny, J A; Jong, D S

    1990-01-01

    Voltage-sensing dyes were used to examine the electrical behavior of the T-system under passive recording conditions similar to those commonly used to detect charge movement. These conditions are designed to eliminate all ionic currents and render the T-system potential linear with respect to the command potential applied at the surface membrane. However, we found an unexpected nonlinearity in the relationship between the dye signal from the T-system and the applied clamp potential. An additional voltage- and time-dependent optical signal appears over the same depolarizing range of potentials where change movement and mechanical activation occur. This nonlinearity is not associated with unblocked ionic currents and cannot be attributed to lack of voltage clamp control of the T-system, which appears to be good under these conditions. We propose that a local electrostatic potential change occurs in the T-system upon depolarization. An electrostatic potential would not be expected to extend beyond molecular distances of the membrane and therefore would be sensed by a charged dye in the membrane but not by the voltage clamp, which responds solely to the potential of the bulk solution. Results obtained with different dyes suggest that the location of the phenomena giving rise to the extra absorbance change is either intramembrane or at the inner surface of the T-system membrane.

  20. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wetterling, F; Liehr, M; Haueisen, J [Biomagnetic Center, Department of Neurology, Friedrich Schiller University Jena, Jena (Germany); Schimpf, P [Department of Computer Science, Eastern Washington University, Cheney, WA (United States); Liu, H [Massachusetts General Hospital, Massachusetts Institute of Technology and Harvard Medical School, Boston, MA (United States)], E-mail: wetterlf@tcd.ie

    2009-09-21

    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.

  2. 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.

  3. Theoretical characterization of the potential energy surface for H + O2 yields HO2(asterisk) yields HO + O. II - The potential for H atom exchange in HO2

    Science.gov (United States)

    Walch, Stephen P.; Rohlfing, Celeste Mcmichael

    1989-01-01

    The results of CASSCF multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO2 potential-energy surface. The saddle point for H atom exchange is about 13 kcal/mol below the energy of H + O2; therefore, this region of the surface should be accessible during H + O2 recombination and methathesis reactions.

  4. Health risk implications of potentially toxic metals in street dust and surface soil of Tehran, Iran.

    Science.gov (United States)

    Dehghani, Sharareh; Moore, Farid; Keshavarzi, Behnam; Hale, Beverley A

    2017-02-01

    In this study a total of 30 street dusts and 10 surface soils were collected in the central district of Tehran and analyzed for major potentially toxic metals. Street dust was found to be greatly enriched in Sb, Pb, Cu and Zn and moderately enriched in Cr, Mn, Mo and Ni. Contamination of Cu, Sb, Pb and Zn was clearly related to anthropogenic sources such as brake wear, tire dust, road abrasion and fossil fuel combustion. Spatial distribution of pollution load index in street dust suggested that industries located south-west of the city intensify street dust pollution. Microscopic studies revealed six dominant group of morphological structures in calculation of the exposurethe street dusts and surface soils, with respect to different geogenic and anthropogenic sources. The BCR (the European Community Bureau of Reference) sequential extraction results showed that Sb, Ni, Mo, As and Cr bonded to silicates and sulfide minerals were highly resistant to dissolution. In contrast, Zn, Cd, and Mn were mostly associated with the exchangeable phase and thus would be easily mobilized in the environment. Cu was the most abundant metal in the reducible fraction, indicating its adsorption to iron and manganese oxy-hydroxides. Pb was equally extracted from exchangeable and reducible fractions. Anthropogenic sources related to traffic apparently play a small role in Cr, Ni and Mo contamination and dispersed them as bioavailable forms but with reduced mobility and bioavailablity due to high potential of complexation and adsorption to organic matter and iron and manganese oxy-hydroxides. Calculated Hazard Index (HI) suggests ingestion as the most important pathway for the majority of PTMs in children and dermal contact as the main exposure route for Cr, Cd and Sb for adults. The HIs and fractionation pattern of elements revealed Pb as the sole element that bears potential health risk in street dust and surface soil. Copyright © 2016 Elsevier Inc. All rights reserved.

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

    Directory of Open Access Journals (Sweden)

    McCullagh Paul J

    2005-09-01

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

  6. Identifying Key Issues and Potential Solutions for Integrated Arrival, Departure, Surface Operations by Surveying Stakeholder Preferences

    Science.gov (United States)

    Aponso, Bimal; Coppenbarger, Richard A.; Jung, Yoon; Quon, Leighton; Lohr, Gary; O’Connor, Neil; Engelland, Shawn

    2015-01-01

    NASA's Aeronautics Research Mission Directorate (ARMD) collaborates with the FAA and industry to provide concepts and technologies that enhance the transition to the next-generation air-traffic management system (NextGen). To facilitate this collaboration, ARMD has a series of Airspace Technology Demonstration (ATD) sub-projects that develop, demonstrate, and transitions NASA technologies and concepts for implementation in the National Airspace System (NAS). The second of these sub-projects, ATD-2, is focused on the potential benefits to NAS stakeholders of integrated arrival, departure, surface (IADS) operations. To determine the project objectives and assess the benefits of a potential solution, NASA surveyed NAS stakeholders to understand the existing issues in arrival, departure, and surface operations, and the perceived benefits of better integrating these operations. NASA surveyed a broad cross-section of stakeholders representing the airlines, airports, air-navigation service providers, and industry providers of NAS tools. The survey indicated that improving the predictability of flight times (schedules) could improve efficiency in arrival, departure, and surface operations. Stakeholders also mentioned the need for better strategic and tactical information on traffic constraints as well as better information sharing and a coupled collaborative planning process that allows stakeholders to coordinate IADS operations. To assess the impact of a potential solution, NASA sketched an initial departure scheduling concept and assessed its viability by surveying a select group of stakeholders for a second time. The objective of the departure scheduler was to enable flights to move continuously from gate to cruise with minimal interruption in a busy metroplex airspace environment using strategic and tactical scheduling enhanced by collaborative planning between airlines and service providers. The stakeholders agreed that this departure concept could improve schedule

  7. Potential and Actual impacts of deforestation and afforestation on land surface temperature

    Science.gov (United States)

    Li, Yan; Zhao, Maosheng; Mildrexler, David J.; Motesharrei, Safa; Mu, Qiaozhen; Kalnay, Eugenia; Zhao, Fang; Li, Shuangcheng; Wang, Kaicun

    2016-12-01

    Forests are undergoing significant changes throughout the globe. These changes can modify water, energy, and carbon balance of the land surface, which can ultimately affect climate. We utilize satellite data to quantify the potential and actual impacts of forest change on land surface temperature (LST) from 2003 to 2013. The potential effect of forest change on temperature is calculated by the LST difference between forest and nearby nonforest land, whereas the actual impact on temperature is quantified by the LST trend difference between deforested (afforested) and nearby unchanged forest (nonforest land) over several years. The good agreement found between potential and actual impacts both at annual and seasonal levels indicates that forest change can have detectable impacts on surface temperature trends. That impact, however, is different for maximum and minimum temperatures. Overall, deforestation caused a significant warming up to 0.28 K/decade on average temperature trends in tropical regions, a cooling up to -0.55 K/decade in boreal regions, a weak impact in the northern temperate regions, and strong warming (up to 0.32 K/decade) in the southern temperate regions. Afforestation induced an opposite impact on temperature trends. The magnitude of the estimated temperature impacts depends on both the threshold and the data set (Moderate Resolution Imaging Spectroradiometer and Landsat) by which forest cover change is defined. Such a latitudinal pattern in temperature impact is mainly caused by the competing effects of albedo and evapotranspiration on temperature. The methodology developed here can be used to evaluate the temperature change induced by forest cover change around the globe.

  8. Global potential distribution of an invasive species, the yellow crazy ant (Anoplolepis gracilipes) under climate change.

    Science.gov (United States)

    Chen, Youhua

    2008-09-01

    Changes to the Earth's climate may affect the distribution of countless species. Understanding the potential distribution of known invasive species under an altered climate is vital to predicting impacts and developing management policy. The present study employs ecological niche modeling to construct the global potential distribution range of the yellow crazy ant (Anoplolepis gracilipes) using past, current and future climate scenarios. Three modeling algorithms, GARP, BioClim and Environmental Distance, were used in a comparative analysis. Output from the models suggest firstly that this insect originated from south Asia, expanded into Europe and then into Afrotropical regions, after which it formed its current distribution. Second, the invasive risk of A. gracilipes under future climatic change scenarios will become greater because of an extension of suitable environmental conditions in higher latitudes. Third, when compared to the GARP model, BioClim and Environmental Distance models were better at modeling a species' ancestral distribution. These findings are discussed in light of the predictive accuracy of these models. © 2008 ISZS, Blackwell Publishing and IOZ/CAS.

  9. Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

    Science.gov (United States)

    Lu, Dandan; Zhang, Ying; Li, Jun

    2018-02-01

    A full-dimensional electronic ground state potential energy surface for the hydrogen abstraction reaction F + HCl → HF + Cl is developed by using the permutation invariant polynomial neural network approach based on 6509 points computed at the level of CCSD(T)-F12a/AVTZ. Spin-orbit correction is also taken into account at the complete active space self-consistent field level. Theoretical thermal rate coefficients determined by the ring polymer molecular dynamics (RPMD) approach agree well with experiment, validating the accuracy of the PES. Kinetic isotope effect is also investigated.

  10. A New Potential Energy Surface for N+O2: Is There an NOO Minimum?

    Science.gov (United States)

    Walch, Stephen P.

    1995-01-01

    We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.

  11. 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.

  12. Critical points of the conformational potential energy surface of carbonic acid: H 2CO 3

    Science.gov (United States)

    Janoschek, Rudolf; Csizmadia, Imre G.

    1993-12-01

    The conformational potential energy surface E  E( T1, T2) of H 2CO 3, where T1 is the torsional angle for HO 1CO 2 and T2 is the torsional angle for O 1CO 2H, revealed that the anti—anti conformation is the global minimum. Additional local minima were also found. The next higher energy conformation was the syn—anti conformation, and a degenerate pair of right handed and left handed helical conformations were the highest on the energy scale. The syn—syn conformation turned out to be a transition structure sandwiched between the two helical conformation.

  13. An algorithm to use higher order invariants for modelling potential energy surface of nanoclusters

    Science.gov (United States)

    Jindal, Shweta; Bulusu, Satya S.

    2018-02-01

    In order to fit potential energy surface (PES) of gold nanoclusters, we have integrated bispectrum features with artificial neural network (ANN) learning technique in this work. We have also devised an algorithm for selecting the frequencies that need to be coupled for extracting the phase information between different frequency bands. We have found that higher order invariant like bispectrum is highly efficient in exploring the PES as compared to other invariants. The sensitivity of bispectrum can also be exploited in acting as an order parameter for calculating many thermodynamic properties of nanoclusters.

  14. Potential of surface-eroding poly(ethylene carbonate) for drug delivery to macrophages

    DEFF Research Database (Denmark)

    Bohr, Adam; Water, Jorrit J; Wang, Yingya

    2016-01-01

    Films composed of poly(ethylene carbonate) (PEC), a biodegradable polymer, were compared with poly(lactide-co-glycolide) (PLGA) films loaded with and without the tuberculosis drug rifampicin to study the characteristics and performance of PEC as a potential carrier for controlled drug delivery...... surface erosion (by cholesterol esterase). Drug release studies performed with polymer films indicated a diffusion/erosion dependent delivery behavior for PLGA while an almost zero-order drug release profile was observed from PEC due to the controlled polymer degradation process. When exposed to polymer...... for controlled drug release and could provide superior performance to PLGA for some drug delivery applications including the treatment of macrophage infections....

  15. Potential Energy Surfaces of the Even-Even 230-238 U Isotopes

    Directory of Open Access Journals (Sweden)

    Sohair M. Diab

    2008-07-01

    Full Text Available Nuclear structure of 230-238 U isotopes hav been studied in the frame work of the interacting boson approximation model (IBM-1. The contour plot of the potential energy surfaces, $V(eta,gamma$, shows that all nuclei are deformed and have rotational characters, $SU(3$. Levels energy spectra belonging to the $gsb$, $eta $, $gamma $ bands, electromagnetic transition rates $B(E1$ and $ B(E2$, quadrupole moment $Q_0 $, deformation parameter are $eta_2$ and the strength of the electric monopole transitions $X(E0/E2$ are calculated. The calculated values are compared with the available theoretical and experimental data and show reasonable agreement.

  16. Potential Energy Surfaces of the Even-Even 230-238 U Isotopes

    Directory of Open Access Journals (Sweden)

    Diab S. M.

    2008-07-01

    Full Text Available Nuclear structure of 230 - 238 U isotopes have been studied in the frame work of the in- teracting boson approximation model (IBM-I. The contour plot of the potential energy surfaces, V ( ; , shows that all nuclei are deformed and have rotational char- acters, SU (3 . Levels energy spectra belonging to the gsb , , bands, electromagnetic transition rates B ( E 1 and B ( E 2 , quadrupole moment Q 0 , deformation parameterare 2 and the strength of the electric monopole transitions X ( E 0 =E 2 are calculated. The calculated values are compared with the available theoretical and experimental data and show reasonable agreement.

  17. Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields

    Directory of Open Access Journals (Sweden)

    Pietro Ballone

    2013-12-01

    Full Text Available Explicit or implicit expressions of potential energy surfaces (PES represent the basis of our ability to simulate condensed matter systems, possibly understanding and sometimes predicting their properties by purely computational methods. The paper provides an outline of the major approaches currently used to approximate and represent PESs and contains a brief discussion of what still needs to be achieved. The paper also analyses the relative role of empirical and ab initio methods, which represents a crucial issue affecting the future of modeling in chemical physics and materials science.

  18. 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

  19. The potential distribution of bioenergy crops in Europe under present and future climate

    International Nuclear Information System (INIS)

    Tuck, Gill; Glendining, Margaret J.; Smith, Pete; Wattenbach, Martin; House, Jo I.

    2006-01-01

    We have derived maps of the potential distribution of 26 promising bioenergy crops in Europe, based on simple rules for suitable climatic conditions and elevation. Crops suitable for temperate and Mediterranean climates were selected from four groups: oilseeds (e.g. oilseed rape, sunflower), starch crops (e.g. potatoes), cereals (e.g. barley) and solid biofuel crops (e.g. sorghum, Miscanthus). The impact of climate change under different scenarios and GCMs on the potential future distribution of these crops was determined, based on predicted future climatic conditions. Climate scenarios based on four IPCC SRES emission scenarios, A1FI, A2, B1 and B2, implemented by four global climate models, HadCM3, CSIRO2, PCM and CGCM2, were used. The potential distribution of temperate oilseeds, cereals, starch crops and solid biofuels is predicted to increase in northern Europe by the 2080s, due to increasing temperatures, and decrease in southern Europe (e.g. Spain, Portugal, southern France, Italy, and Greece) due to increased drought. Mediterranean oil and solid biofuel crops, currently restricted to southern Europe, are predicted to extend further north due to higher summer temperatures. Effects become more pronounced with time and are greatest under the A1FI scenario and for models predicting the greatest climate forcing. Different climate models produce different regional patterns. All models predict that bioenergy crop production in Spain is especially vulnerable to climate change, with many temperate crops predicted to decline dramatically by the 2080s. The choice of bioenergy crops in southern Europe will be severely reduced in future unless measures are taken to adapt to climate change. (author)

  20. Bio-energy retains its mitigation potential under elevated CO2.

    Directory of Open Access Journals (Sweden)

    Marion Liberloo

    Full Text Available BACKGROUND: If biofuels are to be a viable substitute for fossil fuels, it is essential that they retain their potential to mitigate climate change under future atmospheric conditions. Elevated atmospheric CO2 concentration [CO2] stimulates plant biomass production; however, the beneficial effects of increased production may be offset by higher energy costs in crop management. METHODOLOGY/MAIN FINDINGS: We maintained full size poplar short rotation coppice (SRC systems under both current ambient and future elevated [CO2] (550 ppm and estimated their net energy and greenhouse gas balance. We show that a poplar SRC system is energy efficient and produces more energy than required for coppice management. Even more, elevated [CO2] will increase the net energy production and greenhouse gas balance of a SRC system with 18%. Managing the trees in shorter rotation cycles (i.e., 2 year cycles instead of 3 year cycles will further enhance the benefits from elevated [CO2] on both the net energy and greenhouse gas balance. CONCLUSIONS/SIGNIFICANCE: Adapting coppice management to the future atmospheric [CO2] is necessary to fully benefit from the climate mitigation potential of bio-energy systems. Further, a future increase in potential biomass production due to elevated [CO2] outweighs the increased production costs resulting in a northward extension of the area where SRC is greenhouse gas neutral. Currently, the main part of the European terrestrial carbon sink is found in forest biomass and attributed to harvesting less than the annual growth in wood. Because SRC is intensively managed, with a higher turnover in wood production than conventional forest, northward expansion of SRC is likely to erode the European terrestrial carbon sink.

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

    Directory of Open Access Journals (Sweden)

    s. nazaryan

    2016-02-01

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

  2. Review of singular potential integrals for method of moments solutions of surface integral equations

    Directory of Open Access Journals (Sweden)

    A. Tzoulis

    2004-01-01

    Full Text Available Accurate evaluation of singular potential integrals is essential for successful method of moments (MoM solutions of surface integral equations. In mixed potential formulations for metallic and dielectric scatterers, kernels with 1/R and r1/R singularities must be considered. Several techniques for the treatment of these singularities will be reviewed. The most common approach solves the MoM source integrals analytically for specific observation points, thus regularizing the integral. However, in the case of r1/R a logarithmic singularity remains for which numerical evaluation of the testing integral is still difficult. A recently by Yl¨a-Oijala and Taskinen proposed remedy to this issue is discussed and evaluated within a hybrid finite element – boundary integral technique. Convergence results for the MoM coupling integrals are presented where also higher-order singularity extraction is considered.

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

    Directory of Open Access Journals (Sweden)

    J. Espinosa-Garcia

    2012-01-01

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

  4. Determination of the potential energy surfaces of refrigerant mixtures and their gas transport coefficients

    Directory of Open Access Journals (Sweden)

    Song Bo

    2017-01-01

    Full Text Available In this work, the inversion scheme was used to determine the potential energy surfaces of five polar refrigerant mixtures. The systems studied here are R123-R134a, R123-R142b, R123-R152a, R142b-R134a, and R142b-R152a. The low density transport coefficients of the refrigerant mixtures were calculated from the new invert potentials by the classical kinetic theory. The viscosity coefficient, binary diffusion coefficient, and thermal diffusion factor were computed for the temperature range from 313.15-973.15 K. The agreement with the NIST viscosity data demonstrates that the present calculated values are accurate enough to supplement experimental data over an extended temperature range. Correlations of the transport properties were also provided for the refrigerant mixtures at equimolar ratios.

  5. Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol.

    Science.gov (United States)

    Xu, Xuefei; Yang, Ke R; Truhlar, Donald G

    2013-08-13

    Complete-active-space self-consistent-field (CASSCF) calculations provide useful reference wave functions for configuration interaction or perturbation theory calculations of excited-state potential energy surfaces including dynamical electron correlation. However, the canonical molecular orbitals (MOs) of CASSCF calculations usually have mixed character in regions of strong interaction of two or more electronic states; therefore, they are unsuitable for diabatization using the configurational uniformity approach. Here, CASSCF diabatic MOs for phenol have been obtained by the 4-fold way, and comparison to the CASSCF canonical MOs shows that they are much smoother. Using these smooth CASSCF diabatic MOs, we performed direct diabatization calculations for the three low-lying states ((1)ππ, (1)ππ*, and (1)πσ*) and their diabatic (scalar) couplings at the dynamically correlated multiconfiguration quasidegenerate perturbation theory (MC-QDPT) level. We present calculations along the O-H stretching and C-C-O-H torsion coordinates for the nonadiabatic photodissociation of phenol to the phenoxyl radical and hydrogen atom. The seams of (1)ππ*/(1)πσ* and (1)ππ/(1)πσ* diabatic crossings are plotted as functions of these coordinates. We also present diabatization calculations for displacements along the out-of-plane ring distortion modes 16a and 16b of the phenyl group. The dominant coupling modes of the two conical intersections ((1)ππ*/(1)πσ* and (1)ππ/(1)πσ*) are discussed. The present diabatization method is confirmed to be valid even for significantly distorted ring structures by diabatization calculations along a reaction path connecting the planar equilibrium geometry of phenol to its strongly distorted prefulvenic form. The present work provides insight into the mode specificity of phenol photodissociation and shows that diabatization at the MC-QDPT level employing CASSCF diabatic MOs can be a good starting point for multidimensional dynamics

  6. Beat-to-beat variability of cardiac action potential duration: underlying mechanism and clinical implications.

    Science.gov (United States)

    Nánási, Péter P; Magyar, János; Varró, András; Ördög, Balázs

    2017-10-01

    Beat-to-beat variability of cardiac action potential duration (short-term variability, SV) is a common feature of various cardiac preparations, including the human heart. Although it is believed to be one of the best arrhythmia predictors, the underlying mechanisms are not fully understood at present. The magnitude of SV is basically determined by the intensity of cell-to-cell coupling in multicellular preparations and by the duration of the action potential (APD). To compensate for the APD-dependent nature of SV, the concept of relative SV (RSV) has been introduced by normalizing the changes of SV to the concomitant changes in APD. RSV is reduced by I Ca , I Kr , and I Ks while increased by I Na , suggesting that ion currents involved in the negative feedback regulation of APD tend to keep RSV at a low level. RSV is also influenced by intracellular calcium concentration and tissue redox potential. The clinical implications of APD variability is discussed in detail.

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

    Science.gov (United States)

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

    2017-10-31

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

  8. Solitary waves of surface plasmon polariton via phase shifts under Doppler broadening and Kerr nonlinearity

    Science.gov (United States)

    Ahmad, S.; Ahmad, A.; Bacha, B. A.; Khan, A. A.; Abdul Jabar, M. S.

    2017-12-01

    Surface Plasmon Polaritons (SPPs) are theoretically investigated at the interface of a dielectric metal and gold. The output pulse from the dielectric is used as the input pulse for the generation of SPPs. The SPPs show soliton-like behavior at the interface. The solitary form of a SPP is maintained under the effects of Kerr nonlinearity, Doppler broadening and Fresnel dragging whereas its phase shift is significantly modified. A 0.3radian phase shift is calculated in the presence of both Kerr nonlinearity and Fresnel dragging in the absence of plasma motion. The phase shift is enhanced to 60radian due to the combined effect of Doppler broadening, Kerr nonlinearity and Fresnel dragging. The results may have significant applications in nano-photonics, optical tweezers, photovoltaic devices, plasmonster and sensing technology.

  9. Single- and multi-pulse formation of surface structures under static femtosecond irradiation

    Science.gov (United States)

    Guillermin, M.; Garrelie, F.; Sanner, N.; Audouard, E.; Soder, H.

    2007-07-01

    Femtosecond surface structure modifications are investigated under irradiation with laser pulses of 150 fs at 800 nm, on copper and silicon. We report sub-wavelength periodic structures formation (ripples) with a periodicity of 500 nm for both materials. These ripples are perpendicular to the laser polarization and can be obtained with only one pulse. The formation of these ripples corresponds to a fluence threshold of 1 J/cm 2 for copper and 0.15 J/cm 2 for silicon. We find several morphologies when more pulses are applied: larger ripples parallel to the polarization are formed with a periodicity of 1 μm and degenerate into a worm-like morphology with a higher number of pulses. In addition, walls of deep holes also show sub-wavelength and large ripples.

  10. 3D Imaging of Dielectric Objects Buried under a Rough Surface by Using CSI

    Directory of Open Access Journals (Sweden)

    Evrim Tetik

    2015-01-01

    Full Text Available A 3D scalar electromagnetic imaging of dielectric objects buried under a rough surface is presented. The problem has been treated as a 3D scalar problem for computational simplicity as a first step to the 3D vector problem. The complexity of the background in which the object is buried is simplified by obtaining Green’s function of its background, which consists of two homogeneous half-spaces, and a rough interface between them, by using Buried Object Approach (BOA. Green’s function of the two-part space with planar interface is obtained to be used in the process. Reconstruction of the location, shape, and constitutive parameters of the objects is achieved by Contrast Source Inversion (CSI method with conjugate gradient. The scattered field data that is used in the inverse problem is obtained via both Method of Moments (MoM and Comsol Multiphysics pressure acoustics model.

  11. On the formation of nanostructures on a CdTe surface, stimulated by surface acoustic waves under nanosecond laser irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Vlasenko, A. I.; Baidullaeva, A.; Veleschuk, V. P., E-mail: vvvit@ukr.net; Mozol, P. E.; Boiko, N. I.; Litvin, O. S. [National Academy of Sciences of Ukraine, Lashkaryov Institute of Semiconductors Physics (Ukraine)

    2015-02-15

    The formation of nanoscale structures in the unirradiated part of a p-CdTe crystal surface irradiated by a nanosecond ruby laser is revealed and investigated. It is shown that their formation is caused by the effect of the long-range action of a laser pulse with an intensity of I = 20 MW/cm{sup 2}. Nanoscale-structure formation is explained by the influence of the pressure gradient of the surface acoustic wave, in particular, within the “vacancy-pump” mechanism on the surface.

  12. Measured and Monte Carlo simulated surface dose reduction for superficial X-rays incident on tissue with underlying air or bone.

    Science.gov (United States)

    Baines, John; Zawlodzka, Sylwia; Markwell, Tim; Chan, Millicent

    2018-02-01

    Measurement of surface dose reduction effects for superficial x-rays incident on tissue with underlying air or bone and comparison with Monte Carlo simulations of such effects. Further to investigate the correlation between surface dose reduction and changes in Compton backscatter spectra with tissue-bone separation. An Advanced Markus chamber with entrance window facing downstream on the surface of a solid water phantom was used to investigate changes in surface dose with an underlying air or bone interface located at various depths below the surface. Chamber readings were obtained for interface depths ranging from 1 to 100 mm using the 50 kV, 100 kV and 150 kV beams of an Xstrahl 150 x-ray unit, with field diameters (ϕ) = 2.5 cm and 5 cm. For each beam quality and field size the dose correction factor, DCF(t), namely the ratio of measured dose (t) to dose (t = 100 mm) was determined. Monte Carlo simulations of DCF(t) for air and bone interfaces in tissue are used to validate corresponding measured data. For a given beam and field size, the difference between simulated spectra with an air or bone interface at t = 3 mm was used to determine the Compton backscatter from bone at the surface. For air, DCF(t tube potentials corresponding factors, ϕ = 2.5 cm, for air(bone) are 0.94(0.96) and 0.92(0.99). Calculated DCF(t) based on Monte Carlo simulations are consistent with experimental observations to within 2%. Monte Carlo simulations of x-ray spectra demonstrate the presence of Compton backscatter from underlying bone in tissue. With bone at 3 mm depth calculated backscatter spectra at the tissue surface suggest that surface dose is influenced by the proximity of bone and that this effect depends on beam quality. This work demonstrates the feasibility of using an Advanced Markus chamber with entrance window facing downstream to investigate surface dose reduction with underlying air or bone in tissue. As the field size decreases and beam quality increases surface

  13. Tissue breathing and topology of rats thymocytes surface under acute total γ-irradiation.

    Science.gov (United States)

    Nikitina, I A; Gritsuk, A I

    2017-12-01

    Assessment of the effect of single total γ irradiation to the parameters of mitochondrial oxidation and the topology of the thymocyte surface. The study was performed in sexually mature white outbreeding male rats divided into three groups: two experimental and one control. The states of energy metabolism were determined by the rate of oxygen consumption by the thymus tissues on endogenous substrates at the presence of 2,4 dinitrophenol, uncoupler of a tissue breathing (TB) and oxidative phosphorylation (OP) after a single total γ irradiation at a dose of 1.0 Gy at 3, 10, 40 and 60 days. The topology of thymus cells was assessed using atomic force microscopy (AFM) and scanning electron microscopy (SEM). On the 3rd and 10th days after total gamma irradiation at a dose of 1.0 Gy, a significant decrease in respira tory activity was determined in thymus tissues on endogenous substrates. Simultaneously, on the 3rd day, pro nounced changes in the morphological parameters of thymocytes (height, volume, area of contact with the sub strate) and the topology of their surface were also observed. On the 10th day after irradiation, most of the morpho logical parameters of thymocytes, except for their volume, were characterized by restoration to normal. In the long term (on the 30th and 60th days after exposure), a gradual but not complete recovery of the respiratory activity of thymocytes was observed, accompanied by an increase in the degree of dissociation of TD and OP. The obtained data reflect and refine mechanisms of post radiation repair of lymphopoiesis, showing the presence of conjugated changes in the parameters of aerobic energy metabolism of thymocytes, morphology and topology of their surface. The synchronism of changes in the parameters under study is a reflection of the state of the cytoskeleton, the functional activity of which largely depends on the level and efficiency of mitochondrial oxidation. І. A. Nikitina, A. I. Gritsuk.

  14. Evaluation of Antioxidant and Antibacterial Potentials of Nigella sativa L. Suspension Cultures under Elicitation

    Directory of Open Access Journals (Sweden)

    Hera Chaudhry

    2015-01-01

    Full Text Available Nigella sativa L. (family Ranunculaceae is an annual herb of immense medicinal properties because of its major active components (i.e., thymoquinone (TQ, thymohydroquinone (THQ, and thymol (THY. Plant tissue culture techniques like elicitation, Agrobacterium mediated transformation, hairy root culture, and so on, are applied for substantial metabolite production. This study enumerates the antibacterial and antioxidant potentials of N. sativa epicotyl suspension cultures under biotic and abiotic elicitation along with concentration optimization of the elicitors for enhanced TQ and THY production. Cultures under different concentrations of pectin and manganese chloride (MnCl2 elicitation (i.e., 5 mg/L, 10 mg/L, and 15 mg/L showed that the control, MnCl2 10 mg/L, and pectin 15 mg/L suspension extracts greatly inhibited the growth of E. coli, S. typhimurium, and S. aureus (MIC against E. coli, i.e., 2.35±0.8, 2.4±0.2, and 2.46±0.5, resp.. Elicitation decreased SOD enzyme activity whereas CAT enzyme activity increased remarkably under MnCl2 elicitation. MnCl2 10 mg/L and pectin 15 mg/L elicitation enhanced the DPPH radical inhibition ability, but ferric scavenging activity was comparable to the control. TQ and THY were quantified by LC-MS/MS in the cultures with high bioactive properties revealing maximum content under MnCl2 10 mg/L elicitation. Therefore, MnCl2 elicitation can be undertaken on large scale for sustainable metabolite production.

  15. Potential distribution of pine wilt disease under future climate change scenarios.

    Directory of Open Access Journals (Sweden)

    Akiko Hirata

    Full Text Available Pine wilt disease (PWD constitutes a serious threat to pine forests. Since development depends on temperature and drought, there is a concern that future climate change could lead to the spread of PWD infections. We evaluated the risk of PWD in 21 susceptible Pinus species on a global scale. The MB index, which represents the sum of the difference between the mean monthly temperature and 15 when the mean monthly temperatures exceeds 15°C, was used to determine current and future regions vulnerable to PWD (MB ≥ 22. For future climate conditions, we compared the difference in PWD risks among four different representative concentration pathways (RCPs 2.6, 4.5, 6.0, and 8.5 and two time periods (2050s and 2070s. We also evaluated the impact of climate change on habitat suitability for each Pinus species using species distribution models. The findings were then integrated and the potential risk of PWD spread under climate change was discussed. Within the natural Pinus distribution area, southern parts of North America, Europe, and Asia were categorized as vulnerable regions (MB ≥ 22; 16% of the total Pinus distribution area. Representative provinces in which PWD has been reported at least once overlapped with the vulnerable regions. All RCP scenarios showed expansion of vulnerable regions in northern parts of Europe, Asia, and North America under future climate conditions. By the 2070s, under RCP 8.5, an estimated increase in the area of vulnerable regions to approximately 50% of the total Pinus distribution area was revealed. In addition, the habitat conditions of a large portion of the Pinus distribution areas in Europe and Asia were deemed unsuitable by the 2070s under RCP 8.5. Approximately 40% of these regions overlapped with regions deemed vulnerable to PWD, suggesting that Pinus forests in these areas are at risk of serious damage due to habitat shifts and spread of PWD.

  16. Potential distribution of pine wilt disease under future climate change scenarios.

    Science.gov (United States)

    Hirata, Akiko; Nakamura, Katsunori; Nakao, Katsuhiro; Kominami, Yuji; Tanaka, Nobuyuki; Ohashi, Haruka; Takano, Kohei Takenaka; Takeuchi, Wataru; Matsui, Tetsuya

    2017-01-01

    Pine wilt disease (PWD) constitutes a serious threat to pine forests. Since development depends on temperature and drought, there is a concern that future climate change could lead to the spread of PWD infections. We evaluated the risk of PWD in 21 susceptible Pinus species on a global scale. The MB index, which represents the sum of the difference between the mean monthly temperature and 15 when the mean monthly temperatures exceeds 15°C, was used to determine current and future regions vulnerable to PWD (MB ≥ 22). For future climate conditions, we compared the difference in PWD risks among four different representative concentration pathways (RCPs 2.6, 4.5, 6.0, and 8.5) and two time periods (2050s and 2070s). We also evaluated the impact of climate change on habitat suitability for each Pinus species using species distribution models. The findings were then integrated and the potential risk of PWD spread under climate change was discussed. Within the natural Pinus distribution area, southern parts of North America, Europe, and Asia were categorized as vulnerable regions (MB ≥ 22; 16% of the total Pinus distribution area). Representative provinces in which PWD has been reported at least once overlapped with the vulnerable regions. All RCP scenarios showed expansion of vulnerable regions in northern parts of Europe, Asia, and North America under future climate conditions. By the 2070s, under RCP 8.5, an estimated increase in the area of vulnerable regions to approximately 50% of the total Pinus distribution area was revealed. In addition, the habitat conditions of a large portion of the Pinus distribution areas in Europe and Asia were deemed unsuitable by the 2070s under RCP 8.5. Approximately 40% of these regions overlapped with regions deemed vulnerable to PWD, suggesting that Pinus forests in these areas are at risk of serious damage due to habitat shifts and spread of PWD.

  17. Standard test method for damage to contacting solid surfaces under fretting conditions

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2010-01-01

    1.1 This test method covers the studying or ranking the susceptibility of candidate materials to fretting corrosion or fretting wear for the purposes of material selection for applications where fretting corrosion or fretting wear can limit serviceability. 1.2 This test method uses a tribological bench test apparatus with a mechanism or device that will produce the necessary relative motion between a contacting hemispherical rider and a flat counterface. The rider is pressed against the flat counterface with a loading mass. The test method is intended for use in room temperature air, but future editions could include fretting in the presence of lubricants or other environments. 1.3 The purpose of this test method is to rub two solid surfaces together under controlled fretting conditions and to quantify the damage to both surfaces in units of volume loss for the test method. 1.4 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard. 1.5...

  18. Is splash erosion potential species specific? Measuring of splash erosion potential under forest in different succession stages along a biodiversity gradient in the humid subtropics

    Science.gov (United States)

    Geißler, C.; Kühn, P.; Scholten, T.

    2009-04-01

    is 2.5 times higher than in open field despite the fact that only 60 percent of open field rainfall reaches the ground. The results also indicate that sand loss is a function of the age of the specific forest stand and the variability of sand loss under different species with respect to space and time. These and future results will help managing afforestation projects in giving implications which of the species (resp. species compositions) may reduce most effectively potential splash erosion. References: Brandt, C. J. (1989): The size distribution of throughfall drops under vegetation canopies. Catena 16, p. 507-524. Calder, I. R. (2001): Canopy processes: implications for transpiration, interception and splash induced erosion, ultimately for forest management and water resources. Plant Ecology 153, p. 203-214. Ellison, W. D. (1947): Soil Erosion Studies - Part II. Soil Detachment Hazard by Raindrop Splash. Agricultural Engineering 28, p. 197-201. Foot, K.; Morgan, R. P. C. (2005): The role of leaf inclination, leaf orientation and plant canopy architecture in soil particle detachment by raindrops. Earth Surface Processes and Landforms 30, p. 1509-1520. Nanko, K.; Hotta, N. & Suzuki, M. (2006): Evaluating the influence of canopy species and meteorological factors on throughfall drop size distribution. Journal of Hydrology 329, p. 422-431. Vis, M. (1986): Interception, drop size distributions and rainfall kinetic energy in four colombian forest ecosystems. Earth Surface Processes and Landforms 11, p. 591-603.

  19. Exercise body surface potential mapping in single and multiple coronary artery disease

    International Nuclear Information System (INIS)

    Montague, T.J.; Witkowski, F.X.; Miller, R.M.; Johnstone, D.E.; MacKenzie, R.B.; Spencer, C.A.; Horacek, B.M.

    1990-01-01

    Body surface ST integral maps were recorded in 36 coronary artery disease (CAD) patients at: rest; peak, angina-limited exercise; and, 1 and 5 min of recovery. They were compared to maps of 15 CAD patients who exercised to fatigue, without angina, and eight normal subjects. Peak exercise heart rates were similar (NS) in all groups. With exercise angina, patients with two and three vessel CAD had significantly (p less than 0.05) greater decrease in the body surface sum of ST integral values than patients with single vessel CAD. CAD patients with exercise fatigue, in the absence of angina, had decreased ST integrals similar (NS) to patients with single vessel CAD who manifested angina and the normal control subjects. There was, however, considerable overlap among individuals; some patients with single vessel CAD had as much exercise ST integral decrease as patients with three vessel CAD. All CAD patients had persistent ST integral decreases at 5 min of recovery and there was a direct correlation of the recovery and peak exercise ST changes. Exercise ST changes correlated, as well, with quantitative CAD angiographic scores, but not with thallium perfusion scores. These data suggest exercise ST integral body surface mapping allows quantitation of myocardium at ischemic risk in patients with CAD, irrespective of the presence or absence of ischemic symptoms during exercise. A major potential application of this technique is selection of CAD therapy guided by quantitative assessment of ischemic myocardial risk

  20. Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!

    Science.gov (United States)

    Varadwaj, Arpita; Varadwaj, Pradeep R; Yamashita, Koichi

    2018-03-15

    Coulomb's law states that like charges repel, and unlike charges attract. However, it has recently been theoretically revealed that two similarly charged conducting spheres will almost always attract each other when both are in close proximity. Using multiscale first principles calculations, we illustrate practical examples of several intermolecular complexes that are formed by the consequences of attraction between positive atomic sites of similar or dissimilar electrostatic surface potential on interacting molecules. The results of the quantum theory of atoms in molecules and symmetry adapted perturbation theory support the attraction between the positive sites, characterizing the F•••X (X = F, Cl, Br) intermolecular interactions in a series of 20 binary complexes as closed-shell type, although the molecular electrostatic surface potential approach does not (a failure!). Dispersion that has an r -6 dependence, where r is the equilibrium distance of separation, is found to be the sole driving force pushing the two positive sites to attract. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  1. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    Science.gov (United States)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  2. 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

  3. Stability of bovine coronavirus on lettuce surfaces under household refrigeration conditions.

    Science.gov (United States)

    Mullis, Lisa; Saif, Linda J; Zhang, Yongbin; Zhang, Xuming; Azevedo, Marli S P

    2012-05-01

    Fecal suspensions with an aerosol route of transmission were responsible for a cluster of severe acute respiratory syndrome (SARS) cases in 2003 in Hong Kong. Based on that event, the World Health Organization recommended that research be implemented to define modes of transmission of SARS coronavirus through sewage, feces, food and water. Environmental studies have shown that animal coronaviruses remain infectious in water and sewage for up to a year depending on the temperature and humidity. In this study, we examined coronavirus stability on lettuce surfaces. A cell culture adapted bovine coronavirus, diluted in growth media or in bovine fecal suspensions to simulate fecal contamination was used to spike romaine lettuce. qRT-PCR detected viral RNA copy number ranging from 6.6 × 10⁴ to 1.7 × 10⁶ throughout the experimental period of 30 days. Whereas infectious viruses were detected for at least 14 days, the amount of infectious virus varied, depending upon the diluent used for spiking the lettuce. UV and confocal microscopic observation indicated attachment of residual labeled virions to the lettuce surface after the elution procedure, suggesting that rates of inactivation or detection of the virus may be underestimated. Thus, it is possible that contaminated vegetables may be potential vehicles for coronavirus zoonotic transmission to humans. Published by Elsevier Ltd.

  4. Control of Relative Air Humidity as a Potential Means to Improve Hygiene on Surfaces: A Preliminary Approach with Listeria monocytogenes.

    Science.gov (United States)

    Zoz, Fiona; Iaconelli, Cyril; Lang, Emilie; Iddir, Hayet; Guyot, Stéphane; Grandvalet, Cosette; Gervais, Patrick; Beney, Laurent

    2016-01-01

    Relative air humidity fluctuations could potentially affect the development and persistence of pathogenic microorganisms in their environments. This study aimed to characterize the impact of relative air humidity (RH) variations on the survival of Listeria monocytogenes, a bacterium persisting on food processing plant surfaces. To assess conditions leading to the lowest survival rate, four strains of L. monocytogenes (EGDe, CCL500, CCL128, and LO28) were exposed to different RH conditions (75%, 68%, 43% and 11%) with different drying kinetics and then rehydrated either progressively or instantaneously. The main factors that affected the survival of L. monocytogenes were RH level and rehydration kinetics. Lowest survival rates between 1% and 0.001% were obtained after 3 hours of treatment under optimal conditions (68% RH and instantaneous rehydration). The survival rate was decreased under 0.001% after prolonged exposure (16h) of cells under optimal conditions. Application of two successive dehydration and rehydration cycles led to an additional decrease in survival rate. This preliminary study, performed in model conditions with L. monocytogenes, showed that controlled ambient RH fluctuations could offer new possibilities to control foodborne pathogens in food processing environments and improve food safety.

  5. Control of Relative Air Humidity as a Potential Means to Improve Hygiene on Surfaces: A Preliminary Approach with Listeria monocytogenes.

    Directory of Open Access Journals (Sweden)

    Fiona Zoz

    Full Text Available Relative air humidity fluctuations could potentially affect the development and persistence of pathogenic microorganisms in their environments. This study aimed to characterize the impact of relative air humidity (RH variations on the survival of Listeria monocytogenes, a bacterium persisting on food processing plant surfaces. To assess conditions leading to the lowest survival rate, four strains of L. monocytogenes (EGDe, CCL500, CCL128, and LO28 were exposed to different RH conditions (75%, 68%, 43% and 11% with different drying kinetics and then rehydrated either progressively or instantaneously. The main factors that affected the survival of L. monocytogenes were RH level and rehydration kinetics. Lowest survival rates between 1% and 0.001% were obtained after 3 hours of treatment under optimal conditions (68% RH and instantaneous rehydration. The survival rate was decreased under 0.001% after prolonged exposure (16h of cells under optimal conditions. Application of two successive dehydration and rehydration cycles led to an additional decrease in survival rate. This preliminary study, performed in model conditions with L. monocytogenes, showed that controlled ambient RH fluctuations could offer new possibilities to control foodborne pathogens in food processing environments and improve food safety.

  6. A STUDY OF DEAD-RECKONING ALGORITHM FOR MECANUM WHEEL BASED MOBILE ROBOT UNDER VARIOUS TYPES OF ROAD SURFACE

    OpenAIRE

    上町, 亮介; KAMMACHI, Ryosuke

    2015-01-01

    In this paper, we describe about a study of dead-reckoning algorithm for mecanum wheel based mobile robot under various types of road surface. Because of mecanum wheel based mobile robot can move omni-direction by utilizing tire-road surface friction. Therefore depending on road surface condition, it is difficult to estimate accurate self-position by applying conventional dead-reckoning method. In order to overcome inaccuracy of conventional dead-reckoning method for mecanum wheel based mobil...

  7. Response of tungsten surfaces to helium and hydrogen plasma exposure under ITER relevant steady state and repetitive transient conditions

    NARCIS (Netherlands)

    Buzi, L.; De Temmerman, G.; Huisman, A. E.; Bardin, S.; Morgan, T. W.; Rasinski, M.; Pitts, R. A.; Van Oost, G.

    2017-01-01

    The effect of helium (He) plasma exposure, and associated surface modifications, on the thermal shock resistance of tungsten (W) under ITER relevant steady state and transient heat and particle loads was studied. W samples were exposed to steady state and pulsed He plasmas at surface base

  8. 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.

  9. Effect of superhydrophobicity on surface damage of silicone rubber under AC voltage

    Directory of Open Access Journals (Sweden)

    Yufeng Li

    2018-03-01

    Full Text Available In this paper, the influence of superhydrophobicity on the surface damage of silicone rubber is studied. On a common silicone rubber surface, a droplet can become elongated, and arc discharge induced by the droplet can cause tracking on the silicone rubber surface. However, for a superhydrophobic silicone rubber surface, a droplet can leave the silicone rubber due to the low adhesion of the superhydrophobic surface. Accordingly, arc discharge caused by the droplet does not occur, and the surface of the silicone rubber is not affected. Results demonstrate that using a superhydrophobic surface has a significant effect on limiting the surface damage of silicone rubber.

  10. Surface (glyco-)proteins: primary structure and crystallization under microgravity conditions

    Science.gov (United States)

    Claus, H.; Akca, E.; Schultz, N.; Karbach, G.; Schlott, B.; Debaerdemaeker, T.; De Clercq, J.-P.; König, H.

    2001-08-01

    The Archaea comprise microorganisms that live under environmental extremes, like high temperature, low pH value or high salt concentration. Their cells are often covered by a single layer of (glyco)protein subunits (S-layer) in hexagonal arrangement. In order to get further hints about the molecular mechanisms of protein stabilization we compared the primary and secondary structures of archaeal S-layer (glyco)proteins. We found an increase of charged amino acids in the S-layer proteins of the extreme thermophilic species compared to their mesophilic counterparts. Our data and those of other authors suggest that ionic interactions, e.g., salt bridges seem to be played a major role in protein stabilization at high temperatures. Despite the differences in the growth optima and the predominance of some amino acids the primary structures of S-layers revealed also a significant degree of identity between phylogenetically related archaea. These obervations indicate that protein sequences of S-layers have been conserved during the evolution from extremely thermophilic to mesophilic life. To support these findings the three-dimensional structure of the S-layer proteins has to be elucidated. Recently, we described the first successful crystallization of an extreme thermophilic surface(glyco)protein under microgravity conditions.

  11. Potential Release of Manufactured Nano Objects During Sanding of Nano-Coated Wood Surfaces.

    Science.gov (United States)

    Fransman, Wouter; Bekker, Cindy; Tromp, Peter; Duis, Willem B

    2016-08-01

    Increasing production and applications of manufactured nano objects (MNOs) have become a source for human exposure and therefore raise concerns and questions about the possible health effects. In this study, the potential release of nano objects, their agglomerates, and aggregates (NOAA) as a result of sanding of hardwood treated with MNOs-containing coating was examined. Two types of MNO-containing coating were compared with untreated hardwood that allowed the evaluation of the influence of the chemical composition on the release of particles. Furthermore, the rotation speed of the sander and the grit size of the sanding paper were varied in order to assess their influence on the release of particles.Measurements were conducted in a gas-tight chamber with a volume of 19.5 m(3) in which ventilation was minimized during experiments. Particle size distributions were assessed by scanning mobility particle sizer , aerodynamic particle sizer, and electrical low pressure impactor. Furthermore, aerosol number concentrations (Nanotracer), active surface area (LQ1), and fractionated mass (Cascade Impactor) were measured before, during, and after sanding. Scanning electron microscope/energy dispersive X-ray (SEM/EDX) analysis was performed to adequately characterize the morphology, size, and chemical composition of released particles.SEM/EDX analysis indicated that sanding surfaces treated with MNO-containing coating did not release the designated MNO as free primary particles. In both coatings, clusters of MNO were perceived embedded in and attached to micro-sized wood and/or coating particles created by sanding the coated surface. Real-time measurements indicated a lower release of micro-sized particles from sanding of surfaces treated with Coating I than from sanding untreated surfaces or surfaces treated with Coating II. A substantial increase in nanosized and a slight increase in micro-sized particles was perceived as the rotation speed of the sander increased. However

  12. The maternal brain under stress: Consequences for adaptive peripartum plasticity and its potential functional implications.

    Science.gov (United States)

    Slattery, David A; Hillerer, Katharina M

    2016-04-01

    The peripartum period represents a time during which all mammalian species undergo substantial physiological and behavioural changes, which prepare the female for the demands of motherhood. In addition to behavioural and physiological alterations, numerous brain regions, such as the medial prefrontal cortex, olfactory bulb, medial amygdala and hippocampus are subject to substantial peripartum-associated neuronal, dendritic and synaptic plasticity. These changes, which are temporally- and spatially-distinct, are strongly influenced by gonadal and adrenal hormones, such as estrogen and cortisol/corticosterone, which undergo dramatic fluctuations across this period. In this review, we describe our current knowledge regarding these plasticity changes and describe how stress affects such normal adaptations. Finally, we discuss the mechanisms potentially underlying these neuronal, dendritic and synaptic changes and their functional relevance for the mother and her offspring. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. Condition of the ratchet effect of a magnetic domain wall motion under an asymmetric potential energy

    Science.gov (United States)

    Piao, Hong-Guang; Zhang, Xiaozhong; Choi, Hyeok-Cheol; Kim, Dong-Hyun; You, Chun-Yeol

    2012-04-01

    We have investigated the ratchet effect of magnetic domain wall (DW) motion in a straight ferromagnetic nanowire under ac magnetic field by means of micromagnetic simulation. A structure-stable DW ratchet effect along the ferromagnetic nanowire is observed utilizing an asymmetric potential produced by a nonuniform magnetostatic stray field from an array of a periodic non-contact trapezoidal stubs. A diode-like consecutive operation process for a transverse DW motion is examined with variation of the ac field frequency and amplitude, where the necessary conditions for the DW ratchet effect are systematically examined. We have also obtained the empirical relation between a DW velocity of the ratchet effect and the ac field frequency and amplitude.

  14. 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)

  15. Surface modifications of chalcopyrite CuInS2 thin films for photochatodes in photoelectrochemical water splitting under sunlight irradiation

    Science.gov (United States)

    Gunawan; Haris, A.; Widiyandari, H.; Septina, W.; Ikeda, S.

    2017-02-01

    Copper chalcopyrite semiconductors include a wide range of compounds that are of interest for photoelectrochemical water splitting which enables them to be used as photochatodes for H2 generation. Among them, CuInS2 is one of the most important materials due to its optimum band gap energy for sunlight absorption. In the present study, we investigated the application of CuInS2 fabricated by electrodeposition as photochatodes for water splitting. Thin film of CuInS2 chalcopyrite was formed on Mo-coated glass substrate by stacked electrodeposition of copper and indium followed by sulfurization under H2S flow. The films worked as a H2 liberation electrode under cathodic polarization from a solution containing Na2SO4 after loading Pt deposits on the film. Introduction of an n-type CdS layer by chemical bath deposition on the CuInS2 surface before the Pt loading resulted appreciable improvements of H2 liberation efficiency and a higher photocurrent onset potential. Moreover, the use of In2S3 layer as an alternative n-type layer to the CdS significantly improved the H2 liberation performance: the CuInS2 film modified with In2S3 and Pt deposits worked as an efficient photocathode for photoelectrochemical water splitting.

  16. 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.

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

    Science.gov (United States)

    Claes, Nathalie; Yadav, Anupam; Bals, Sara

    2018-01-01

    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. PMID:29316728

  18. Potential of wind turbines to elicit seizures under various meteorological conditions.

    Science.gov (United States)

    Smedley, Andrew R D; Webb, Ann R; Wilkins, Arnold J

    2010-07-01

    To determine the potential risk of epileptic seizures from wind turbine shadow flicker under various meteorologic conditions. We extend a previous model to include attenuation of sunlight by the atmosphere using the libradtran radiative transfer code. Under conditions in which observers look toward the horizon with their eyes open we find that there is risk when the observer is closer than 1.2 times the total turbine height when on land, and 2.8 times the total turbine height in marine environments, the risk limited by the size of the image of the sun's disc on the retina. When looking at the ground, where the shadow of the blade is cast, observers are at risk only when at a distance turbines rotate at a rate below that at which the flicker is likely to present a risk, although there is a risk from smaller turbines that interrupt sunlight more than three times per second. For the scenarios considered, we find the risk is negligible at a distance more than about nine times the maximum height reached by the turbine blade, a distance similar to that in guidance from the United Kingdom planning authorities.

  19. GROWTH CAPACITY OF BACILLUS POTENTIAL STARTER STRAINS ISOLATED FROM COCOA BEANS FERMENTATION UNDER CULTURE STRESS CONDITIONS

    Directory of Open Access Journals (Sweden)

    WILFRIED YAO

    2017-06-01

    Full Text Available The study investigates the growth capacity of Bacillus with pectinolytic activity, acidifying and citrate metabolism capacities under culture stress conditions. Spontaneous heaps fermentation was conducted from cocoa of six producing regions of Côte d’Ivoire. Bacillus isolated using plate agar on nutrient medium were analyzed for pectinolytic enzymes production, citric acid breakdown, acidification and growth capacity under different stress conditions. A total of 970 Bacillus strains were isolated and 44.53 % of them produced pectinolytic activity. Among pectinolytic strains, 163 (37.73 % exhibited acidifying and citrate metabolism capacity. Five (5 of these strains exhibited a strong thermotolerance at 50 ºC with the optimal growth at 35 ºC and a good capacity to grow at pH 4 to pH 8. Moreover, sugar concentrations ranged 5 to 25 % showed low effect on all tested strains growth with a maximum growth at 5 % fructose and sucrose concentration and at 15% glucose concentration. However, ethanol stress conditions (up to 8 % repress strongly growth capacity of the strains analyzed. This study indicates that Bacillus strains involved in Ivorian cocoa fermentation possess some properties essential for a well-fermented cocoa. Therefore, these results show that Bacillus studied should be potential candidate as starter for cocoa beans fermentation control.

  20. Potential impacts of agricultural drought on crop yield variability under a changing climate in Texas

    Science.gov (United States)

    Lee, K.; Leng, G.; Huang, M.; Sheffield, J.; Zhao, G.; Gao, H.

    2017-12-01

    Texas has the largest farm area in the U.S, and its revenue from crop production ranks third overall. With the changing climate, hydrological extremes such as droughts are becoming more frequent and intensified, causing significant yield reduction in rainfed agricultural systems. The objective of this study is to investigate the potential impacts of agricultural drought on crop yields (corn, sorghum, and wheat) under a changing climate in Texas. The Variable Infiltration Capacity (VIC) model, which is calibrated and validated over 10 major Texas river basins during the historical period, is employed in this study.The model is forced by a set of statistically downscaled climate projections from Coupled Model Intercomparison Project Phase 5 (CMIP5) model ensembles at a spatial resolution of 1/8°. The CMIP5 projections contain four Representative Concentration Pathways (RCP) that represent different greenhouse gas concentration (4.5 and 8.5 w/m2 are selected in this study). To carry out the analysis, VIC simulations from 1950 to 2099 are first analyzed to investigate how the frequency and severity of agricultural droughts will be altered in Texas (under a changing climate). Second, future crop yields are projected using a statistical crop model. Third, the effects of agricultural drought on crop yields are quantitatively analyzed. The results are expected to contribute to future water resources planning, with a goal of mitigating the negative impacts of future droughts on agricultural production in Texas.