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Sample records for surface charge model

  1. Modeling the Electric Potential and Surface Charge Density Near Charged Thunderclouds

    Science.gov (United States)

    Neel, Matthew Stephen

    2018-03-01

    Thundercloud charge separation, or the process by which the bottom portion of a cloud gathers charge and the top portion of the cloud gathers the opposite charge, is still not thoroughly understood. Whatever the mechanism, though, a charge separation definitely exists and can lead to electrostatic discharge via cloud-to-cloud lightning and cloud-to-ground lightning. We wish to examine the latter form, in which upward leaders from Earth connect with downward leaders from the cloud to form a plasma channel and produce lightning. Much of the literature indicates that the lower part of a thundercloud becomes negatively charged while the upper part becomes positively charged via convective charging, although the opposite polarity can certainly exist along with various, complex intra-cloud currents. It is estimated that >90% of cloud-to-ground lightning is "negative lightning," or the flow of charges from the bottom of the cloud, while the remaining the flow of charges from the top of the cloud. We wish to understand the electric potential surrounding charged thunderclouds as well as the resulting charge density on the surface of Earth below them. In this paper we construct a simple and adaptable model that captures the very basic features of the cloud/ground system and that exhibits conditions favorable for both forms of lightning. In this way, we provide a practical application of electrostatic dipole physics as well as the method of images that can serve as a starting point for further modeling and analysis by students.

  2. A surface diffuse scattering model for the mobility of electrons in surface charge coupled devices

    International Nuclear Information System (INIS)

    Ionescu, M.

    1977-01-01

    An analytical model for the mobility of electrons in surface charge coupled devices is studied on the basis of the results previously obtained, considering a surface diffuse scattering; the importance of the results obtained for a better understanding of the influence of the fringing field in surface charge coupled devices is discussed. (author)

  3. Screening model for nanowire surface-charge sensors in liquid

    DEFF Research Database (Denmark)

    Sørensen, Martin Hedegård; Mortensen, Asger; Brandbyge, Mads

    2007-01-01

    The conductance change of nanowire field-effect transistors is considered a highly sensitive probe for surface charge. However, Debye screening of relevant physiological liquid environments challenge device performance due to competing screening from the ionic liquid and nanowire charge carriers....

  4. Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

    Science.gov (United States)

    Merlet, Céline; Péan, Clarisse; Rotenberg, Benjamin; Madden, Paul A; Simon, Patrice; Salanne, Mathieu

    2013-01-17

    Supercapacitors based on an ionic liquid electrolyte and graphite or nanoporous carbon electrodes are simulated using molecular dynamics. We compare a simplified electrode model in which a constant, uniform charge is assigned to each carbon atom with a realistic model in which a constant potential is applied between the electrodes (the carbon charges are allowed to fluctuate). We show that the simulations performed with the simplified model do not provide a correct description of the properties of the system. First, the structure of the adsorbed electrolyte is partly modified. Second, dramatic differences are observed for the dynamics of the system during transient regimes. In particular, upon application of a constant applied potential difference, the increase in the temperature, due to the Joule effect, associated with the creation of an electric current across the cell follows Ohm's law, while unphysically high temperatures are rapidly observed when constant charges are assigned to each carbon atom.

  5. Interaction between heterogeneously charged surfaces: surface patches and charge modulation.

    Science.gov (United States)

    Ben-Yaakov, Dan; Andelman, David; Diamant, Haim

    2013-02-01

    When solid surfaces are immersed in aqueous solutions, some of their charges can dissociate and leave behind charged patches on the surface. Although the charges are distributed heterogeneously on the surface, most of the theoretical models treat them as homogeneous. For overall non-neutral surfaces, the assumption of surface charge homogeneity is rather reasonable since the leading terms of two such interacting surfaces depend on the nonzero average charge. However, for overall neutral surfaces the nature of the surface charge distribution is crucial in determining the intersurface interaction. In the present work we study the interaction between two charged surfaces across an aqueous solution for several charge distributions. The analysis is preformed within the framework of the linearized Poisson-Boltzmann theory. For periodic charge distributions the interaction is found to be repulsive at small separations, unless the two surface distributions are completely out-of-phase with respect to each other. For quenched random charge distributions we find that due to the presence of the ionic solution in between the surfaces, the intersurface repulsion dominates over the attraction in the linear regime of the Poisson-Boltzmann theory. The effect of quenched charge heterogeneity is found to be particularly substantial in the case of large charged domains.

  6. 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.

  7. The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion complexation model

    NARCIS (Netherlands)

    Wolthers, M.; Charlet, L.; Van Cappellen, P.

    2008-01-01

    The Charge Distribution MUltiSite Ion Complexation or CD–MUSIC modeling approach is used to describe the chemical structure of carbonate mineralaqueous solution interfaces. The new model extends existing surface complexation models of carbonate minerals, by including atomic scale information on

  8. Modified colloidal primitive model as a homogeneous surface charge distribution: ζ-potential.

    Science.gov (United States)

    Manzanilla-Granados, Héctor M; Lozada-Cassou, Marcelo

    2013-10-03

    An integral equations theory is derived and applied to a modified colloidal primitive model (MCPM), for finite concentration colloidal dispersions. In MCPM, the charge on the colloidal particle is assumed to be smeared on its surface. We find important quantitative and qualitative differences of the ζ-potential, induced charge, and the colloid-colloid electric effective force, calculated in the MCPM, with those obtained from the colloidal primitive model (CPM), where the colloidal charge is assumed to be in the center of the particle, in spite of the fact that, due to Gauss's law, both models have the same particle distribution function. In particular, for the same parameters, while the ζ-potential is positive in MCPM, is negative in the CPM, implying opposite electrophoretic mobilities, μ. An inverse μ has been theoretically predicted in the past, for infinite dilution colloidal dispersions. The MCPM could be a better model for some colloidal particles. In both models, the CPM and the MCPM, it is found a very long-range colloid-colloid correlation, in accordance with previous Monte Carlo simulations. The electrostatic, as well as entropic, like-charged colloid-colloid forces are oscillatory, implying a long-range attraction.

  9. A smoothed particle hydrodynamics model for electrostatic transport of charged lunar dust on the moon surface

    Science.gov (United States)

    Mao, Zirui; Liu, G. R.

    2018-02-01

    The behavior of lunar dust on the Moon surface is quite complicated compared to that on the Earth surface due to the small lunar gravity and the significant influence of the complicated electrostatic filed in the Universe. Understanding such behavior is critical for the exploration of the Moon. This work develops a smoothed particle hydrodynamics (SPH) model with the elastic-perfectly plastic constitutive equation and Drucker-Prager yield criterion to simulate the electrostatic transporting of multiple charged lunar dust particles. The initial electric field is generated based on the particle-in-cell method and then is superposed with the additional electric field from the charged dust particles to obtain the resultant electric field in the following process. Simulations of cohesive soil's natural failure and electrostatic transport of charged soil under the given electric force and gravity were carried out using the SPH model. Results obtained in this paper show that the negatively charged dust particles levitate and transport to the shadow area with a higher potential from the light area with a lower potential. The motion of soil particles finally comes to a stable state. The numerical result for final distribution of soil particles and potential profile above planar surface by the SPH method matches well with the experimental result, and the SPH solution looks sound in the maximum levitation height prediction of lunar dust under an uniform electric field compared to theoretical solution, which prove that SPH is a reliable method in describing the behavior of soil particles under a complicated electric field and small gravity field with the consideration of interactions among soil particles.

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

    NARCIS (Netherlands)

    Hiemstra, T.; Riemsdijk, van W.H.

    2009-01-01

    A multisite surface complexation (MUSIC) model for ferrihydrite (Fh) has been developed. The surface structure and composition of Fh nanoparticles are described in relation to ion binding and surface charge development. The site densities of the various reactive surface groups, the molar mass, the

  11. Comparisons Between Model Predictions and Spectral Measurements of Charged and Neutral Particles on the Martian Surface

    Science.gov (United States)

    Kim, Myung-Hee Y.; Cucinotta, Francis A.; Zeitlin, Cary; Hassler, Donald M.; Ehresmann, Bent; Rafkin, Scot C. R.; Wimmer-Schweingruber, Robert F.; Boettcher, Stephan; Boehm, Eckart; Guo, Jingnan; hide

    2014-01-01

    Detailed measurements of the energetic particle radiation environment on the surface of Mars have been made by the Radiation Assessment Detector (RAD) on the Curiosity rover since August 2012. RAD is a particle detector that measures the energy spectrum of charged particles (10 to approx. 200 MeV/u) and high energy neutrons (approx 8 to 200 MeV). The data obtained on the surface of Mars for 300 sols are compared to the simulation results using the Badhwar-O'Neill galactic cosmic ray (GCR) environment model and the high-charge and energy transport (HZETRN) code. For the nuclear interactions of primary GCR through Mars atmosphere and Curiosity rover, the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) is used. For describing the daily column depth of atmosphere, daily atmospheric pressure measurements at Gale Crater by the MSL Rover Environmental Monitoring Station (REMS) are implemented into transport calculations. Particle flux at RAD after traversing varying depths of atmosphere depends on the slant angles, and the model accounts for shielding of the RAD "E" dosimetry detector by the rest of the instrument. Detailed comparisons between model predictions and spectral data of various particle types provide the validation of radiation transport models, and suggest that future radiation environments on Mars can be predicted accurately. These contributions lend support to the understanding of radiation health risks to astronauts for the planning of various mission scenarios

  12. Mathematical Heat Transfer Model of Surface Quenching Process for Hot Charging

    Science.gov (United States)

    Zhong, Jing; Wang, Qian; Li, Yugang; Zhang, Shaoda; Yan, Chen

    Online surface quenching technology has been developed for the hot charging process to prevent the surface cracks in high strength low-alloy steel slabs. In this paper, a two-dimensional heat transfer model of surface quenching process was presented. This finite element model includes nonlinear thermodynamic properties, by which the slab temperature distributions were computed. The model predicted temperatures show reasonable agreement with the measurements. The effects of the water flow rate and slab movement velocity on temperature variation during the quenching and subsequent tempering process were investigated. The result shows that the temperature drop increases but the tempering temperature changes slightly with increasing water flow rate and decreasing slab velocity. Keeping the slab movement velocity at 1.2-2.1m/min and the water flow rate at 55-70m3/h, the slab surface experiences a temperature drop of 400-600°C firstly, then recovers above 650°C, the quenching and energy-saving effect are remarkable.

  13. Spacecraft Surface Charging Handbook

    Science.gov (United States)

    1992-11-01

    discharges however produce replacement currents that can be global. The local effect of punchthrough is illustrated by a small dipole model for the...St’rap I Farda or TEK7103 Scope Power Dipole -- Line tenna To To PA HP05000 and Spectrum X-Y Analyzer Plotter Figure 61. Test setup for surface...Testing Seminar, Los Angeles, CA, p. 77-82, 19817. Levadou, F., "Proprietes Electriques Des Materiaux." Space Environment: Prevention of Risks Related

  14. Continuous agglomerate model for identifying the solute- indifferent part of colloid nanoparticle's surface charge

    International Nuclear Information System (INIS)

    Alfimov, A V; Aryslanova, E M; Chivilikhin, S A

    2016-01-01

    This work proposes an explicit analytical model for the surface potential of a colloidal nano-agglomerate. The model predicts that when an agglomerate reaches a certain critical size, its surface potential becomes independent of the agglomerate radius. The model also provides a method for identifying and quantifying the solute-indifferent charge in nanocolloids, that allows to assess the stability of toxicologically significant parameters of the system. (paper)

  15. 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.

  16. Surface transport processes in charged porous media.

    Science.gov (United States)

    Gabitto, Jorge; Tsouris, Costas

    2017-07-15

    Surface transport processes are very important in chemistry, colloidal sciences, engineering, biology, and geophysics. Natural or externally produced charges on surfaces create electrical double layers (EDLs) at the solid-liquid interface. The existence of the EDLs produces several complex processes including bulk and surface transport of ions. In this work, a model is presented to simulate bulk and transport processes in homogeneous porous media comprising big pores. It is based on a theory for capacitive charging by ideally polarizable porous electrodes without Faradaic reactions or specific adsorption of ions. A volume averaging technique is used to derive the averaged transport equations in the limit of thin electrical double layers. Description of the EDL between the electrolyte solution and the charged wall is accomplished using the Gouy-Chapman-Stern (GCS) model. The surface transport terms enter into the average equations due to the use of boundary conditions for diffuse interfaces. Two extra surface transports terms appear in the closed average equations. One is a surface diffusion term equivalent to the transport process in non-charged porous media. The second surface transport term is a migration term unique to charged porous media. The effective bulk and transport parameters for isotropic porous media are calculated solving the corresponding closure problems. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. Effect of the surface charge of artificial model membranes on the aggregation of amyloid β-peptide.

    Science.gov (United States)

    Sabaté, Raimon; Espargaró, Alba; Barbosa-Barros, Lucyanna; Ventura, Salvador; Estelrich, Joan

    2012-08-01

    The neurotoxicity effect of the β-amyloid (Aβ) peptide, the primary constituent of senile plaques in Alzheimer's disease, occurs through interactions with neuronal membranes. Here, we attempt to clarify the mechanisms and consequences of the interaction of Aβ with lipid membranes. We have used liposomes as a model of biological membrane, and have devoted particular attention to the bilayer charge effect. Our results show that insertion and surface association of peptide with membrane, increased in a membrane charge-dependent manner, lead to a reduction of Aβ soluble species, lag time elongation and an increase in the inter-molecular β-sheet ratio of amyloid fibrils. In addition, our findings suggest that the fine balance between peptide insertion and surface association modulates Aβ aggregation, influencing the amyloid fibrils concentration as well as their morphology. Copyright © 2012 Elsevier Masson SAS. All rights reserved.

  18. Connecting membrane fluidity and surface charge to pore-forming antimicrobial peptides resistance by an ANN-based predictive model.

    Science.gov (United States)

    Mehla, Jitender; Sood, S K

    2013-05-01

    Efficiency of antibacterial chemotherapy is gradually more challenged by the emergence of pathogenic strains exhibiting high levels of antibiotic resistance. Pore-forming antimicrobial peptides (PF-AMPs) such as alamethicin (Alm) are therefore in the focus of extensive research efforts. In the present study, an artificial neural network (ANN)-based quantitative structure-activity relationship (SAR) modeling of membrane phospholipids vs. PF-AMPs, in context to membrane fluidity and surface charge, was carried out. We observed that the potency of PF-AMPs depends on the fatty acyl chain and polar head group of phospholipids. Alm showed surface interactions with zwitterionic phospholipids however could penetrate deeper inside the hydrophobic core of anionic membranes. Here, the resistance developed in bacterial cells was coupled to membrane fluidity and surface charge, and simultaneously, these principles could be applied for combating resistance against PF-AMPs. The correlation coefficient between observed CR and predicted CR using ANN was found to be 0.757. Thus, ANN could be used as a reliable modeling method for predicting CR, given the structure of the biomimetic membrane in terms of membrane fluidity and surface charge. Fully explored mechanisms of resistance, a forward modeling step in the design cycle of AMPs, can be cross-linked to the inward modeling using ANN to complete the peptide design cycle. The SAR between membrane phospholipids and PF-AMPs could furnish valuable information regarding their design to provide us efficacious peptides against premier pathogens. So far, this is the only report available to predict and quantify interactions of PF-AMPs with membrane phospholipids.

  19. Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption

    Directory of Open Access Journals (Sweden)

    Giuliano Marchi

    2015-10-01

    Full Text Available ABSTRACT Intrinsic equilibrium constants for 22 representative Brazilian Oxisols were estimated from a cadmium adsorption experiment. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. Intrinsic equilibrium constants were optimized by FITEQL and by hand calculation using Visual MINTEQ in sweep mode, and Excel spreadsheets. Data from both models were incorporated into Visual MINTEQ. Constants estimated by FITEQL and incorporated in Visual MINTEQ software failed to predict observed data accurately. However, FITEQL raw output data rendered good results when predicted values were directly compared with observed values, instead of incorporating the estimated constants into Visual MINTEQ. Intrinsic equilibrium constants optimized by hand calculation and incorporated in Visual MINTEQ reliably predicted Cd adsorption reactions on soil surfaces under changing environmental conditions.

  20. Surface Charging and Points of Zero Charge

    CERN Document Server

    Kosmulski, Marek

    2009-01-01

    Presents Points of Zero Charge data on well-defined specimen of materials sorted by trademark, manufacturer, and location. This text emphasizes the comparison between particular results obtained for different portions of the same or very similar material and synthesizes the information published in research reports over the past few decades

  1. Charge reversal and surface charge amplification in asymmetric valence restricted primitive model planar electric double layers in the modified Poisson-Boltzmann theory

    Directory of Open Access Journals (Sweden)

    L.B. Bhuiyan

    2017-12-01

    Full Text Available The modified Poisson-Boltzmann theory of the restricted primitive model double layer is revisited and recast in a fresh, slightly broader perspective. Derivation of relevant equations follow the techniques utilized in the earlier MPB4 and MPB5 formulations and clarifies the relationship between these. The MPB4, MPB5, and a new formulation of the theory are employed in an analysis of the structure and charge reversal phenomenon in asymmetric 2:1/1:2 valence electrolytes. Furthermore, polarization induced surface charge amplification is studied in 3:1/1:3 systems. The results are compared to the corresponding Monte Carlo simulations. The theories are seen to predict the "exact" simulation data to varying degrees of accuracy ranging from qualitative to almost quantitative. The results from a new version of the theory are found to be of comparable accuracy as the MPB5 results in many situations. However, in some cases involving low electrolyte concentrations, theoretical artifacts in the form of un-physical "shoulders" in the singlet ionic distribution functions are observed.

  2. Complementary surface charge for enhanced capacitive deionization

    NARCIS (Netherlands)

    Gao, X.; Porada, S.; Omosebi, A.; Liu, K.L.; Biesheuvel, P.M.; Landon, J.

    2016-01-01

    Commercially available activated carbon cloth electrodes are treated using nitric acid and ethylenediamine solutions, resulting in chemical surface charge enhanced carbon electrodes for capacitive deionization (CDI) applications. Surface charge enhanced electrodes are then configured in a CDI

  3. Surface charge compensation for a highly charged ion emission microscope

    International Nuclear Information System (INIS)

    McDonald, J.W.; Hamza, A.V.; Newman, M.W.; Holder, J.P.; Schneider, D.H.G.; Schenkel, T.

    2003-01-01

    A surface charge compensation electron flood gun has been added to the Lawrence Livermore National Laboratory (LLNL) highly charged ion (HCI) emission microscope. HCI surface interaction results in a significant charge residue being left on the surface of insulators and semiconductors. This residual charge causes undesirable aberrations in the microscope images and a reduction of the Time-Of-Flight (TOF) mass resolution when studying the surfaces of insulators and semiconductors. The benefits and problems associated with HCI microscopy and recent results of the electron flood gun enhanced HCI microscope are discussed

  4. Electro-osmosis in kaolinite with pH-dependent surface charge modelling by homogenization

    Directory of Open Access Journals (Sweden)

    Sidarta A. Lima

    2010-03-01

    Full Text Available A new three-scale model to describe the coupling between pH-dependent flows and transient ion transport, including adsorption phenomena in kaolinite clays, is proposed. The kaolinite is characterized by three separate nano/micro and macroscopic length scales. The pore (micro-scale is characterized by micro-pores saturated by an aqueous solution containing four monovalent ions and charged solid particles surrounded by thin electrical double layers. The movement of the ions is governed by the Nernst-Planck equations, and the influence of the double layers upon the flow is dictated by the Helmholtz-Smoluchowski slip boundary condition on the tangential velocity. In addition, an adsorption interface condition for the Na+ transportis postulated to capture its retention in the electrical double layer. Thetwo-scalenano/micro model including salt adsorption and slip boundary condition is homogenized to the Darcy scale and leads to the derivation of macroscopic governing equations. One of the notable features of the three-scale model is there construction of the constitutive law of effective partition coefficient that governs the sodium adsorption in the double layer. To illustrate the feasibility of the three-scale model in simulating soil decontamination by electrokinetics, the macroscopic model is discretized by the finite volume method and the desalination of a kaolinite sample by electrokinetics is simulated.Neste artigo propomos um modelo em três escalas para descrever o acoplamento entre o fluxo eletroosmótico e o transporte de íons incluindo fenômenos de adsorção em uma caulinita. A argila é caracterizada por três escalas nano/micro e macroscópica. A escala microscópica é constituída por micro-poros saturados por uma solução aquosa contendo quatro íons monovalentes e partículas sólidas carregadas eletricamente circundadas por uma dupla camada elétrica fina. O movimento dos íons é governado pelas equações de Nernst-Planck e a

  5. Invisible Surface Charge Pattern on Inorganic Electrets

    DEFF Research Database (Denmark)

    Wang, Fei; Hansen, Ole

    2013-01-01

    We propose an easy method to pattern the surface charge of ${\\rm SiO}_{2}$ electrets without patterning the dielectric layer. By eliminating the use of metal guard electrodes, both the charge efficiency and the surface charge stability in humid environments improve. We apply the concept...

  6. Surface speciation of yttrium and neodymium sorbed on rutile: Interpretations using the charge distribution model

    NARCIS (Netherlands)

    Ridley, M.K.; Hiemstra, T.; Machesky, M.L.; Wesolowski, D.J.; Riemsdijk, van W.H.

    2012-01-01

    The adsorption of Y3+ and Nd3+ onto rutile has been evaluated over a wide range of pH (3-11) and surface loading conditions, as well as at two ionic strengths (0.03 and 0.3 m), and temperatures (25 and 50 degrees C). The experimental results reveal the same adsorption behavior for the two trivalent

  7. Surface charge measurement by the Pockels effect

    CERN Document Server

    Sam, Y L

    2001-01-01

    have been observed by applying both impulse and AC voltages to a needle electrode in direct contact with the BSO. AC surface discharge behaviour of polymeric materials bonded to the BSO has also been investigated. The effect of the surrounding environment has been experimentally examined by placing the cell inside a vacuum chamber. Surface charge measurements have been made at various atmospheric pressures. The effect of an electro-negative gas (Sulphur Hexafluoride) on the surface charge distribution has also been investigated. This thesis is concerned with the design and development of a surface charge measurement system using Pockels effect. The measurement of surface charge is important in determining the electrical performance of high voltage insulation materials. The method proposed allows on-line measurement of charge and can generate two-dimensional images that represent the charge behaviour on the surface of the material under test. The measurement system is optical and uses a Pockels crystal as the ...

  8. On equilibrium charge distribution above dielectric surface

    Directory of Open Access Journals (Sweden)

    Yu.V. Slyusarenko

    2009-01-01

    Full Text Available The problem of the equilibrium state of the charged many-particle system above dielectric surface is formulated. We consider the case of the presence of the external attractive pressing field and the case of its absence. The equilibrium distributions of charges and the electric field, which is generated by these charges in the system in the case of ideally plane dielectric surface, are obtained. The solution of electrostatic equations of the system under consideration in case of small spatial heterogeneities caused by the dielectric surface, is also obtained. These spatial inhomogeneities can be caused both by the inhomogeneities of the surface and by the inhomogeneous charge distribution upon it. In particular, the case of the "wavy" spatially periodic surface is considered taking into account the possible presence of the surface charges.

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

    Science.gov (United States)

    Skepö, Marie; Linse, Per; Arnebrant, Thomas

    2006-06-22

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

  10. DETERMINATION OF SURFACE CHARGE DENSITY OF α ...

    African Journals Online (AJOL)

    a

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

  11. Electrostatic behavior of the charge-regulated bacterial cell surface.

    Science.gov (United States)

    Hong, Yongsuk; Brown, Derick G

    2008-05-06

    The electrostatic behavior of the charge-regulated surfaces of Gram-negative Escherichia coli and Gram-positive Bacillus brevis was studied using numerical modeling in conjunction with potentiometric titration and electrophoretic mobility data as a function of solution pH and electrolyte composition. Assuming a polyelectrolytic polymeric bacterial cell surface, these experimental and numerical analyses were used to determine the effective site numbers of cell surface acid-base functional groups and Ca(2+) sorption coefficients. Using effective site concentrations determined from 1:1 electrolyte (NaCl) experimental data, the charge-regulation model was able to replicate the effects of 2:1 electrolyte (CaCl(2)), both alone and as a mixture with NaCl, on the measured zeta potential using a single Ca(2+) surface binding constant for each of the bacterial species. This knowledge is vital for understanding how cells respond to changes in solution pH and electrolyte composition as well as how they interact with other surfaces. The latter is especially important due to the widespread use of the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory in the interpretation of bacterial adhesion. As surface charge and surface potential both vary on a charge-regulated surface, accurate modeling of bacterial interactions with surfaces ultimately requires use of an electrostatic model that accounts for the charge-regulated nature of the cell surface.

  12. Understanding colloidal charge renormalization from surface chemistry: Experiment and theory

    Science.gov (United States)

    Gisler, T.; Schulz, S. F.; Borkovec, M.; Sticher, H.; Schurtenberger, P.; D'Aguanno, B.; Klein, R.

    1994-12-01

    In this paper we report on the charging behavior of latex particles in aqueous suspensions. We use static light scattering and acid-base titrations as complementary techniques to observe both effective and bare particle charges. Acid-base titrations at various ionic strengths provide the pH dependent charging curves. The surface chemical parameters (dissociation constant of the acidic carboxylic groups, total density of ionizable sites and Stern capacitance) are determined from fits of a Stern layer model to the titration data. We find strong evidence that the dissociation of protons is the only specific adsorption process. Effective particle charges are determined by fits of integral equation calculations of the polydisperse static structure factor to the static light scattering data. A generalization of the Poisson-Boltzmann cell model including the dissociation of the acidic surface groups and the autodissociation of water is used to predict effective particle charges from the surface chemical parameters determined by the titration experiments. We find that the light scattering data are best described by a model where a small fraction of the ionizable surface sites are sulfate groups which are completely dissociated at moderate pH. These effective charges are comparable to the predictions by a basic cell model where charge regulation is absent.

  13. Electric Vehicle Charging Modeling

    OpenAIRE

    Grahn, Pia

    2014-01-01

    With an electrified passenger transportation fleet, carbon dioxide emissions could be reduced significantly depending on the electric power production mix. Increased electric power consumption due to electric vehicle charging demands of electric vehicle fleets may be met by increased amount of renewable power production in the electrical systems. With electric vehicle fleets in the transportation system there is a need for establishing an electric vehicle charging infrastructure that distribu...

  14. Colloids with continuously tunable surface charge.

    Science.gov (United States)

    van Ravensteijn, Bas G P; Kegel, Willem K

    2014-09-09

    In this paper, we present a robust way to tune the surface potential of polystyrene colloids without changing the pH, ionic strength, etc. The colloids are composed of a cross-linked polystyrene core and a cross-linked vinylbenzyl chloride layer. Besides the chlorine groups, the particle surface contains sulfate/sulfonate groups (arising from the polymerization initiators) that provide a negative surface potential. Performing a Menschutkin reaction on the surface chlorine groups with tertiary amines allows us to introduce quaternary, positively charged amines. The overall charge on the particles is then determined by the ratio between the sulfate/sulfonate moieties and the quaternary amines. Using this process, we were able to invert the charge in a continuous manner without losing colloidal stability upon passing the isoelectric point. The straightforward reaction mechanism together with the fact that the reaction could be quenched rapidly resulted in a colloidal system in which the ζ potential can be tuned between -80 and 45 mV. As proof of principle, the positively charged particles were used in heterocoagulation experiments with nanometer- and micrometer-sized negatively charged silica particles to create geometrically well-defined colloidal (nano) clusters.

  15. Surface charge effects in protein adsorption on nanodiamonds.

    Science.gov (United States)

    Aramesh, M; Shimoni, O; Ostrikov, K; Prawer, S; Cervenka, J

    2015-03-19

    Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.

  16. Surface charge measurement using an electrostatic probe

    DEFF Research Database (Denmark)

    Crichton, George C; McAllister, Iain Wilson

    1998-01-01

    During the 1960s, the first measurements of charge on dielectric surfaces using simple electrostatic probes were reported. However it is only within the last 10 years that a proper understanding of the probe response has been developed. This situation arose as a consequence of the earlier studies...

  17. Charge transport by holographic Fermi surfaces

    CERN Document Server

    Faulkner, Thomas; Liu, Hong; McGreevy, John; Vegh, David

    2013-01-01

    We compute the contribution to the conductivity from holographic Fermi surfaces obtained from probe fermions in an AdS charged black hole. This requires calculating a certain part of the one-loop correction to a vector propagator on the charged black hole geometry. We find that the current dissipation is as efficient as possible and the transport lifetime coincides with the single-particle lifetime. In particular, in the case where the spectral density is that of a marginal Fermi liquid, the resistivity is linear in temperature.

  18. Particle size and surface charge affect particle uptake by human dendritic cells in an in vitro model

    DEFF Research Database (Denmark)

    Foged, Camilla; Brodin, Birger; Frøkjær, Sven

    2005-01-01

    Current vaccine development includes optimization of antigen delivery to antigen presenting cells, such as dendritic cells (DC). Particulate systems have attracted increasing attention in the development of vaccine delivery systems. In the present study, we investigated DC uptake of model....... The polystyrene particles interacted with the DC throughout the tested diameter range of 0.04-15 microm in a time- and concentration-dependent manner. The optimal particle diameter for fast and efficient acquisition by a substantial percentage of the DC was 0.5 microm and below. The surface of 1 and 0.1 microm.......5 microm and below were optimal for DC uptake; however uptake of larger particles could be greatly enhanced by rendering the particle surface positive. Whether increased particle uptake is correlated with increased immune responses, remains to be established....

  19. Surface charge effects in protein adsorption on nanodiamonds

    Science.gov (United States)

    Aramesh, M.; Shimoni, O.; Ostrikov, K.; Prawer, S.; Cervenka, J.

    2015-03-01

    Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins

  20. Influence of surface charge on lysozyme adsorption to ceria nanoparticles

    International Nuclear Information System (INIS)

    Wang Binghui; Wu Peng; Yokel, Robert A.; Grulke, Eric A.

    2012-01-01

    Understanding mechanisms for forming protein coronas on nanomaterial surfaces is essential to designing drug delivery systems and designing and interpreting the results of nanomaterial toxicity tests. The study reports the adsorption behavior of a positively charged protein, lysozyme, on cerium dioxide (ceria) nanoparticles with three different surface charges. Adsorption isotherms were modeled with the Toth and Sips equations. Isotherm loading levels were compared to monolayer coverage estimate for ‘side-on’ and ‘end-on’ lysozyme orientations as well as random packing (jamming) and maximum packing limits. Evaluation of adsorption site energy distributions (generated using the model coefficients) suggested that the negatively charged ceria surface had a very broad site energy distribution and that its surface heterogeneity controls the adsorption process. By contrast, the adsorption of lysozyme on the positively charged nanoparticles appears to be influenced by lateral effects from adsorbed protein species. The results illustrate the importance of nanoparticle surface chemistry to protein adsorption. The modeling and site energy distribution evaluations may be useful for interpreting the formation of protein coronas on nanoparticles.

  1. 3D electric field calculation with surface charge method

    International Nuclear Information System (INIS)

    Yamada, S.

    1992-01-01

    This paper describes an outline and some examples of three dimensional electric field calculations with a computer code developed at NIRS. In the code, a surface charge method is adopted because of it's simplicity in the mesh establishing procedure. The charge density in a triangular mesh is assumed to distribute with a linear function of the position. The electric field distribution is calculated for a pair of drift tubes with the focusing fingers on the opposing surfaces. The field distribution in an acceleration gap is analyzed with a Fourier-Bessel series expansion method. The calculated results excellently reproduces the measured data with a magnetic model. (author)

  2. Surface Charge and Ion Sorption Properties of Titanium Dioxide

    Science.gov (United States)

    Ridley, M. K.; Machesky, M. L.; Wesolowski, D. J.; Finnegan, M. P.; Palmer, D. A.

    2001-12-01

    The interaction of submicron metal oxide particles with natural aqueous solutions results in the hydroxylation of surface sites, which impart a pH-dependent surface charge. The charged submicron particles influence processes such as nanoparticle assembly and alteration, crystal growth rates and morphologies, colloid flocculation, and contaminant transport. The surface charge and ion sorption properties of metal-oxide particles may be studied by potentiometric titrations, using hydrogen-electrode concentration-cells or traditional glass electrodes and an autotitrator. These techniques have been used to quantify the adsorption of various ions (Na+, Rb+, Ca2+, Sr2+, Cl-) on rutile, at ionic strengths up to 1.0 molality and temperatures to 250° C. The crystalline rutile used in these studies is less than 400 nm in diameter, has a BET surface area of 17 m2/g, and the 110 and 100 faces predominate. The negative surface charge of the rutile was enhanced by increasing temperature, increasing ionic strength, and decreasing the ionic radii of the electrolyte cation. Moreover, the addition of a divalent cation significantly enhances the negative charge of the rutile surface. These data have been rationalized with the MUSIC model of Hiemestra and van Riemsdijk, and a Basic Stern layer description of the electric double layer (EDL). Model fitting of the experimental data provides binding constants for the adsorbed counterions and divalent cations, and capacitance values as well as corresponding electrical potential values of the binding planes. Recently, new studies have been initiated to determine particle size affects on the proton induced surface charge and ion sorption properties of titanium dioxide. In these studies, anatase with a BET surface area of 40 and 100 m2/g (primary particle sizes of 40 and 10 nm, respectively) is being investigated. The complexity of both the experimental and modeling procedures increases with decreasing particle size. For example, the fine

  3. Theoretical study of the amphoteric oxide nanoparticle surface charge during multi-particle interactions in aqueous solutions

    Science.gov (United States)

    Alfimov, A. V.; Aryslanova, E. M.; Chivilikhin, S. A.

    2015-11-01

    Nanoparticle surface charge plays an important role in many biological applications. In this study, an analytical surface charging model for the amphoteric oxide nanoparticles has been presented. The model accounts for the particle's electric double layer self-action on the charging process and the charge regulation during multi-particle interactions in aqueous solutions. The employment of the model allows to explicitly describe the nanoparticle agglomeration process and the accompanying agglomerate surface charge variation.

  4. Ion association at discretely-charged dielectric interfaces: Giant charge inversion [Dielectric response controlled ion association at physically heterogeneous surfaces: Giant charge reversal

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhi -Yong [Chongqing Univ. of Technology, Chongqing (China); Univ. of California, Riverside, CA (United States); Wu, Jianzhong [Univ. of California, Riverside, CA (United States)

    2017-07-11

    Giant charge reversal has been identified for the first time by Monte Carlo simulation for a discretely charged surface in contact with a trivalent electrolyte solution. It takes place regardless of the surface charge density under study and the monovalent salt. In stark contrast to earlier predictions based on the 2-dimensional Wigner crystal model to describe strong correlation of counterions at the macroion surface, we find that giant charge reversal reflects an intricate interplay of ionic volume effects, electrostatic correlations, surface charge heterogeneity, and the dielectric response of the confined fluids. While the novel phenomenon is yet to be confirmed with experiment, the simulation results appear in excellent agreement with a wide range of existing observations in the subregime of charge inversion. Lastly, our findings may have far-reaching implications to understanding complex electrochemical phenomena entailing ionic fluids under dielectric confinements.

  5. Surface charge regulation upon polyelectrolyte adsorption, hematite, polystyrene sulfonate, surface charge regulation - Theoretical calculations and hematite-poly(styrene sulfonate) system

    NARCIS (Netherlands)

    Riemsdijk, van W.H.; Koopal, L.K.; Stuart, M.A.C.; Klein Wolterink, J.

    2006-01-01

    The charge regulation of a mineral surface upon adsorption of a strong polyelectrolyte is studied theoretically and experimentally. Self-consistent-field calculations were done to evaluate the charge characteristics of a model oxide surface in the absence and presence of a linear strong

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

    KAUST Repository

    Naydenov, Borislav

    2011-11-28

    We demonstrate the use of nonlocal scanning tunneling spectroscopic measurements to characterize the local structure of adspecies in their states where they are significantly less perturbed by the probe, which is accomplished by mapping the amplitude and phase of the scattered surface charge density. As an example, we study single-H-atom adsorption on the n-type Si(100)-(4 × 2) surface, and demonstrate the existence of two different configurations that are distinguishable using the nonlocal approach and successfully corroborated by density functional theory. © 2011 American Physical Society.

  7. The surface charge of liposomal adjuvants is decisive for their interactions with the Calu-3 and A549 airway epithelial cell culture models.

    Science.gov (United States)

    Ingvarsson, Pall Thor; Rasmussen, Ida Svahn; Viaene, Michelle; Irlik, Przemyslaw Jedrzej; Nielsen, Hanne Mørck; Foged, Camilla

    2014-08-01

    One of the main reasons for the unmet medical need for mucosal vaccines is the lack of safe and efficacious mucosal adjuvants. The cationic liposome-based adjuvant system composed of dimethyldioctadecylammonium (DDA) bromide and trehalose 6,6'-dibehenate (TDB) is a versatile adjuvant that has shown potential for mucosal vaccination via the airways. The purpose of this study was to investigate the importance of the liposomal surface charge on the interaction with lung epithelial cells. Thus, the cationic DDA in the liposomes was subjected to a step-wise replacement with the zwitterionic distearoylphosphatidylcholine (DSPC). The liposomes were tested with the model protein antigen ovalbumin for the mucosal deposition, the effect on cellular viability and the epithelial integrity by using the two cell lines A549 and Calu-3, representing cells from the alveolar and the bronchiolar epithelium, respectively. The Calu-3 cells were cultured under different conditions, resulting in epithelia with a low and a high mucus secretion, respectively. A significantly larger amount of lipid and ovalbumin was deposited in the epithelial cell layer and in the mucus after incubation with the cationic liposomes, as compared to incubation with the neutral liposomes, which suggests that the cationic charge is important for the delivery. The integrity and the viability of the cells without a surface-lining mucus layer were decreased upon incubation with the cationic formulations, whereas the mucus appeared to retain the integrity and viability of the mucus-covered Calu-3 cells. Our in vitro results thus indicate that DDA/TDB liposomes might be efficiently and safely used as an adjuvant system for vaccines targeting the mucus-covered epithelium of the upper respiratory tract and the conducting airways. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. Charge Pricing Optimization Model for Private Charging Piles in Beijing

    Directory of Open Access Journals (Sweden)

    Xingping Zhang

    2017-11-01

    Full Text Available This paper develops a charge pricing model for private charging piles (PCPs by considering the environmental and economic effects of private electric vehicle (PEV charging energy sources and the impact of PCP charging load on the total load. This model simulates users’ responses to different combinations of peak-valley prices based on the charging power of PCPs and user charging transfer rate. According to the regional power structure, it calculates the real-time coal consumption, carbon dioxide emissions reduction, and power generation costs of PEVs on the power generation side. The empirical results demonstrate that the proposed peak-valley time-of-use charging price can not only minimize the peak-valley difference of the total load but also improve the environmental effects of PEVs and the economic income of the power system. The sensitivity analysis shows that the load-shifting effect of PCPs will be more obvious when magnifying the number of PEVs by using the proposed charging price. The case study indicates that the proposed peak, average, and valley price in Beijing should be 1.8, 1, and 0.4 yuan/kWh, which can promote the large-scale adoption of PEVs.

  9. Corrected Debye-Hückel analysis of surface complexation. II. A theory of surface charging.

    Science.gov (United States)

    Gunnarsson, Magnus; Abbas, Zareen; Ahlberg, Elisabet; Gobom, Sylvia; Nordholm, Sture

    2002-05-01

    A theory of surface charging of colloidal particles suspended in an electrolyte solution is presented. The charging at the particle surface is assumed to originate from the adsorption and desorption of protons and is therefore strongly dependent on the acidity of the solution. The surface binding of protons occurs locally at sites of occupancy zero or one that are described by a binding energy u(0) and a three-dimensional vibration of frequency nu. The diffuse screening of ions at the surface is described by the corrected Debye-Hückel analysis assuming linear response. The model contains a capacitor layer close to the charged surface and the finite size of the electrolyte ions is taken into account. The theory has been applied to titrated surface charge data on goethite (alpha-FeOOH) at NaClO(4) background concentrations ranging from 0.01 to 1.0 M. The protonation mechanism used in the modeling of these data corresponds to the 1-pK approach. A very good description of the experimental data was obtained at the highest ionic strength. Close to the pH(pzc) the theory also gave a good description at lower ionic strengths. However, at low salt concentrations and pH values far away from the pH(pzc) the electrostatic potential outside the capacitor layer becomes so high that nonlinear electrostatic effects become important and the theory therefore underestimates the surface charge. These results were compared with model calculations obtained using existing surface complexation models.

  10. Electron capture by highly charged ions from surfaces and gases

    Energy Technology Data Exchange (ETDEWEB)

    Allen, F.

    2008-01-11

    In this study highly charged ions produced in Electron Beam Ion Traps are used to investigate electron capture from surfaces and gases. The experiments with gas targets focus on spectroscopic measurements of the K-shell x-rays emitted at the end of radiative cascades following electron capture into Rydberg states of Ar{sup 17+} and Ar{sup 18+} ions as a function of collision energy. The ions are extracted from an Electron Beam Ion Trap at an energy of 2 keVu{sup -1}, charge-selected and then decelerated down to 5 eVu{sup -1} for interaction with an argon gas target. For decreasing collision energies a shift to electron capture into low orbital angular momentum capture states is observed. Comparative measurements of the K-shell x-ray emission following electron capture by Ar{sup 17+} and Ar{sup 18+} ions from background gas in the trap are made and a discrepancy in the results compared with those from the extraction experiments is found. Possible explanations are discussed. For the investigation of electron capture from surfaces, highly charged ions are extracted from an Electron Beam Ion Trap at energies of 2 to 3 keVu{sup -1}, charge-selected and directed onto targets comprising arrays of nanoscale apertures in silicon nitride membranes. The highly charged ions implemented are Ar{sup 16+} and Xe{sup 44+} and the aperture targets are formed by focused ion beam drilling in combination with ion beam assisted thin film deposition, achieving hole diameters of 50 to 300 nm and aspect ratios of 1:5 to 3:2. After transport through the nanoscale apertures the ions pass through an electrostatic charge state analyzer and are detected. The percentage of electron capture from the aperture walls is found to be much lower than model predictions and the results are discussed in terms of a capillary guiding mechanism. (orig.)

  11. 'Bootstrap' charging of surfaces composed of multiple materials

    Science.gov (United States)

    Stannard, P. R.; Katz, I.; Parks, D. E.

    1981-01-01

    The paper examines the charging of a checkerboard array of two materials, only one of which tends to acquire a negative potential alone, using the NASA Charging Analyzer Program (NASCAP). The influence of the charging material's field causes the otherwise 'non-charging' material to acquire a negative potential due to the suppression of its secondary emission ('bootstrap' charging). The NASCAP predictions for the equilibrium potential difference between the two materials are compared to results based on an analytical model.

  12. Surface-induced charge at the Ge (001) surface and its interaction with self-interstitials

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, Eiji; Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, B-9000 Gent (Belgium)

    2014-02-21

    The Ge (001) surface with dimer structure, is negatively charged while into the bulk, positive charges are observed even deeper than the fifteenth layer from the surface. This is different from the Si case. This charge distribution can lead to the repulsion of positively charged self-interstitials by the positively charged near surface layer in an implantation or irradiation process. Self-interstitial reflection by Ge surfaces had been proposed to explain the results of diffusion experiments during irradiation whereby positively charged self-interstitials are generated by collisions of highly energetic particles with Ge atoms. We investigated different Ge (001) surface comparing an as-cleaved surface with dangling bonds to a surface with dimer structure, and to a surface terminated by hydrogen atoms. The effect of these different surface terminations on the surface-induced charges in the near surface bulk were calculated by ab initio techniques.

  13. Role of protein surface charge in monellin sweetness.

    Science.gov (United States)

    Xue, Wei-Feng; Szczepankiewicz, Olga; Thulin, Eva; Linse, Sara; Carey, Jannette

    2009-03-01

    A small number of proteins have the unusual property of tasting intensely sweet. Despite many studies aimed at identifying their sweet taste determinants, the molecular basis of protein sweetness is not fully understood. Recent mutational studies of monellin have implicated positively charged residues in sweetness. In the present work, the effect of overall net charge was investigated using the complementary approach of negative charge alterations. Multiple substitutions of Asp/Asn and Glu/Gln residues radically altered the surface charge of single-chain monellin by removing six negative charges or adding four negative charges. Biophysical characterization using circular dichroism, fluorescence, and two-dimensional NMR demonstrates that the native fold of monellin is preserved in the variant proteins under physiological solution conditions although their stability toward chemical denaturation is altered. A human taste test was employed to determine the sweetness detection threshold of the variants. Removal of negative charges preserves monellin sweetness, whereas added negative charge has a large negative impact on sweetness. Meta-analysis of published charge variants of monellin and other sweet proteins reveals a general trend toward increasing sweetness with increasing positive net charge. Structural mapping of monellin variants identifies a hydrophobic surface predicted to face the receptor where introduced positive or negative charge reduces sweetness, and a polar surface where charges modulate long-range electrostatic complementarity.

  14. Model for thickness dependence of radiation charging in MOS structures

    Science.gov (United States)

    Viswanathan, C. R.; Maserjian, J.

    1976-01-01

    The model considers charge buildup in MOS structures due to hole trapping in the oxide and the creation of sheet charge at the silicon interface. The contribution of hole trapping causes the flatband voltage to increase with thickness in a manner in which square and cube dependences are limiting cases. Experimental measurements on samples covering a 200 - 1000 A range of oxide thickness are consistent with the model, using independently obtained values of hole-trapping parameters. An important finding of our experimental results is that a negative interface charge contribution due to surface states created during irradiation compensates most of the positive charge in the oxide at flatband. The tendency of the surface states to 'track' the positive charge buildup in the oxide, for all thicknesses, applies both in creation during irradiation and in annihilation during annealing. An explanation is proposed based on the common defect origin of hole traps and potential surface states.

  15. Charge transmission through liquid neon and helium surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Galea, R [Nevis Laboratories, Columbia University, 136 South Broadway, P.O.Box 137, Irvington, NY, 10533 (United States); Dodd, J [Nevis Laboratories, Columbia University, 136 South Broadway, P.O.Box 137, Irvington, NY, 10533 (United States); Leltchouk, M [Nevis Laboratories, Columbia University, 136 South Broadway, P.O.Box 137, Irvington, NY, 10533 (United States); Willis, W [Nevis Laboratories, Columbia University, 136 South Broadway, P.O.Box 137, Irvington, NY, 10533 (United States); Rehak, P [Brookhaven National Laboratory, P.O. Box 5000, Upton, NY, 11973 (United States); Tcherniatine, V [Brookhaven National Laboratory, P.O. Box 5000, Upton, NY, 11973 (United States)

    2007-04-15

    The transmission of charges through liquid neon and helium surfaces was studied. It was found that the penetration of charges from the liquid to the gas phase is more complex than a simple barrier penetration. The effective surface trapping times of localized electrons in liquid neon is much longer than previously measured.

  16. Charge transmission through liquid neon and helium surfaces

    Science.gov (United States)

    Galea, R.; Dodd, J.; Leltchouk, M.; Willis, W.; Rehak, P.; Tcherniatine, V.

    2007-04-01

    The transmission of charges through liquid neon and helium surfaces was studied. It was found that the penetration of charges from the liquid to the gas phase is more complex than a simple barrier penetration. The effective surface trapping times of localized electrons in liquid neon is much longer than previously measured.

  17. Adsorption of cations onto positively charged surface mesopores.

    Science.gov (United States)

    Neue, Uwe; Iraneta, Pamela; Gritti, Fabrice; Guiochon, Georges

    2013-11-29

    Uwe Neue developed a theoretical treatment to account for the adsorption of ions on mesopores of packing materials the walls of which are bonded to ionic ligands but left this work unfinished. We elaborated upon this treatment and refined it, based on the equivalence that he suggested between charged surface particles and a membrane that separates two ionic solutions but is impermeable to one specification. He had written that the electro-chemical potentials in both ionic solutions are equal (Donnan equilibrium). The equilibrium between the surface and the pore concentrations is accounted for by an homogeneous electrostatically modified Langmuir (EML) isotherm model. The theoretical results are presented for four different charge surface concentrations σ0=0, 0.001, 0.002, and 0.003C/m(2), using a phosphate buffer (W(S)pH=2.65) of ionic strength I=10mM. The average pore size, the specific surface area, and the specific pore volume of the stationary phase were Dp=140Å, Sp=182m(2)/g, and Vp=0.70cm(3)/g, respectively. The theoretical results provide the quantitative difference between the ionic strength, the pH, and the concentrations of all the ions in the pores and in the bulk eluent. The theory predicts (1) that the retention times of cations under linear conditions is lower and (2) that their band widths under overloaded conditions for a given retention factor shrinks when the surface charge density σ0 is increased. These theoretical results are in good agreement with experimental results published previously and explain them. Copyright © 2013 Elsevier B.V. All rights reserved.

  18. Surface charging, discharging and chemical modification at a sliding contact

    International Nuclear Information System (INIS)

    Singh, S. V.; Kusano, Y.; Morgen, P.; Michelsen, P. K.

    2012-01-01

    Electrostatic charging, discharging, and consequent surface modification induced by sliding dissimilar surfaces have been studied. The surface-charge related phenomena were monitored by using a home-built capacitive, non-contact electrical probe, and the surface chemistry was studied by X-ray photoelectron spectroscopy (XPS). The experiments were performed on the disk surface of a ball-on-rotating-disk apparatus; using a glass disk and a Teflon (polytetrafluoroethylene) ball arrangement, and a polyester disks and a diamondlike carbon (DLC) coated steel ball arrangement. The capacitive probe is designed to perform highly resolved measurements, which is sensitive to relative change in charge density on the probed surface. For glass and Teflon arrangement, electrical measurements show that the ball track acquires non-uniform charging. Here not only the increase in charge density, but interestingly, increase in number of highly charged regions on the ball track was resolved. Threefold increase in the number of such highly charged regions per cycle was detected immediately before the gas breakdown-like incidences compared to that of other charge/discharge incidences at a fixed disk rotation speed. We are also able to comment on the behavior and the charge decay time in the ambient air-like condition, once the sliding contact is discontinued. XPS analysis showed a marginal deoxidation effect on the polyester disks due to the charging and discharging of the surfaces. Moreover, these XPS results clearly indicate that the wear and friction (sliding without charging) on the surface can be discarded from inducing such a deoxidation effect.

  19. Interaction of slow highly charged ions with surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Aumayr, F. [Technische Universitaet Wien (Austria)

    1994-12-31

    A review will be presented on recent investigations concerning the interaction of slow ({le} 10{sup 6} m/s) ions in high charge states approaching a clean metal surface. Detailed information on the generation and decay of transiently formed multiply excited {open_quotes}hollow atoms{close_quotes} can be gained from the measurement of total yields and energy distributions of emitted electrons and, in particular, from the electron emission statistics. By comparing measured results with model calculations based on a recently extended classical over-barrier approach, different sources for the observed electron emission can be identified: autoionisation of the multiply excited hollow atoms on their way toward the surface; promotion above the vacuum barrier of electrons previously captured by the projectile, due to their self- and image-charge screening near the surface; `peeling-off` of electrons still bound in highly excited projectile states at the moment of surface impact, and finally; electron emission due to final subsurface de-excitation.

  20. The interplay between surface charging and microscale roughness during plasma etching of polymeric substrates

    Science.gov (United States)

    Memos, George; Lidorikis, Elefterios; Kokkoris, George

    2018-02-01

    The surface roughness developed during plasma etching of polymeric substrates is critical for a variety of applications related to the wetting behavior and the interaction of surfaces with cells. Toward the understanding and, ultimately, the manipulation of plasma induced surface roughness, the interplay between surface charging and microscale roughness of polymeric substrates is investigated by a modeling framework consisting of a surface charging module, a surface etching model, and a profile evolution module. The evolution of initially rough profiles during plasma etching is calculated by taking into account as well as by neglecting charging. It is revealed, on the one hand, that the surface charging contributes to the suppression of root mean square roughness and, on the other hand, that the decrease of the surface roughness induces a decrease of the charging potential. The effect of charging on roughness is intense when the etching yield depends solely on the ion energy, and it is mitigated when the etching yield additionally depends on the angle of ion incidence. The charging time, i.e., the time required for reaching a steady state charging potential, is found to depend on the thickness of the polymeric substrate, and it is calculated in the order of milliseconds.

  1. Double Charged Surface Layers in Lead Halide Perovskite Crystals

    KAUST Repository

    Sarmah, Smritakshi P.

    2017-02-01

    Understanding defect chemistry, particularly ion migration, and its significant effect on the surface’s optical and electronic properties is one of the major challenges impeding the development of hybrid perovskite-based devices. Here, using both experimental and theoretical approaches, we demonstrated that the surface layers of the perovskite crystals may acquire a high concentration of positively charged vacancies with the complementary negatively charged halide ions pushed to the surface. This charge separation near the surface generates an electric field that can induce an increase of optical band gap in the surface layers relative to the bulk. We found that the charge separation, electric field, and the amplitude of shift in the bandgap strongly depend on the halides and organic moieties of perovskite crystals. Our findings reveal the peculiarity of surface effects that are currently limiting the applications of perovskite crystals and more importantly explain their origins, thus enabling viable surface passivation strategies to remediate them.

  2. Electrokinetics of nanochannels and porous membranes with dynamic surface charges

    DEFF Research Database (Denmark)

    Andersen, Mathias Bækbo

    interesting because it relies on capillary filling, so it avoids the use of external forcing such as electric fields. Basically, during the filling of nanochannels by capillary action, the advancing electrolyte is titrated by deprotonation from the surface. This is observed using the pH-sensitive fluorescent....... Notably, we find that the conductance minimum is mainly caused by hydronium ions, and in our case almost exclusively due to carbonic acid generated from the dissolution of CO2 from the atmosphere. We carry out delicate experiments and measure the conductance of silica nanochannels as a function...... in the literature. Fourth, we use our model to predict a novel phenomenon called currentinduced membrane discharge (CIMD) to explain over-limiting current in ionexchange membranes. The model is based on dynamic surface charges in the membrane in equilibrium with the buffer. However, here we take the next step...

  3. Mapping and Quantifying Surface Charges on Clay Nanoparticles.

    Science.gov (United States)

    Liu, Jun; Gaikwad, Ravi; Hande, Aharnish; Das, Siddhartha; Thundat, Thomas

    2015-09-29

    Understanding the electrical properties of clay nanoparticles is very important since they play a crucial role in every aspect of oil sands processing, from bitumen extraction to sedimentation in mature fine tailings (MFT). Here, we report the direct mapping and quantification of surface charges on clay nanoparticles using Kelvin probe force microscopy (KPFM) and electrostatic force microscopy (EFM). The morphology of clean kaolinite clay nanoparticles shows a layered structure, while the corresponding surface potential map shows a layer-dependent charge distribution. More importantly, a surface charge density of 25 nC/cm(2) was estimated for clean kaolinite layers by using EFM measurements. On the other hand, the EFM measurements show that the clay particles obtained from the tailings demonstrate a reduced surface charge density of 7 nC/cm(2), which may be possibly attributed to the presence of various bituminous compounds residing on the clay surfaces.

  4. Understanding colloidal charge renormilization from surface chemistry : experiment and theory

    OpenAIRE

    Gisler, Thomas; Schulz, S. F.; Borkovec, Michal; Sticher, Hans; Schurtenberger, Peter; D'Aguanno, Bruno; Klein, Rudolf

    1994-01-01

    In this paper we report on the charging behavior of latex particles in aqueous suspensions. We use static light scattering and acid-base titrations as complementary techniques to observe both effective and bare particle charges. Acid-base titrations at various ionic strengths provide the pH dependent charging curves. The surface chemical parameters (dissociation constant of the acidic carboxylic groups, total density of ionizable sites and Stem capacitance) are determined from tits of a Stem ...

  5. Interfacial biocatalysis on charged and immobilized substrates: the roles of enzyme and substrate surface charge.

    Science.gov (United States)

    Feller, Bob E; Kellis, James T; Cascão-Pereira, Luis G; Robertson, Channing R; Frank, Curtis W

    2011-01-04

    An enzyme charge ladder was used to examine the role of electrostatic interactions involved in biocatalysis at the solid-liquid interface. The reactive substrate consisted of an immobilized bovine serum albumin (BSA) multilayer prepared using a layer-by-layer technique. The zeta potential of the BSA substrate and each enzyme variant was measured to determine the absolute charge in solution. Enzyme adsorption and the rate of substrate surface hydrolysis were monitored for the enzyme charge ladder series to provide information regarding the strength of the enzyme-substrate interaction and the rate of interfacial biocatalysis. First, each variant of the charge ladder was examined at pH 8 for various solution ionic strengths. We found that for positively charged variants the adsorption increased with the magnitude of the charge until the surface became saturated. For higher ionic strength solutions, a greater positive enzyme charge was required to induce adsorption. Interestingly, the maximum catalytic rate was not achieved at enzyme saturation but at an invariable intermediate level of adsorption for each ionic strength value. Furthermore, the maximum achievable reaction rate for the charge ladder was larger for higher ionic strength values. We propose that diffusion plays an important role in interfacial biocatalysis, and for strong enzyme-substrate interaction, the rate of diffusion is reduced, leading to a decrease in the overall reaction rate. We investigated the effect of substrate charge by varying the solution pH from 6.1 to 8.7 and by examining multiple ionic strength values for each pH. The same intermediate level of adsorption was found to maximize the overall reaction rate. However, the ionic strength response of the maximum achievable rate was clearly dependent on the pH of the experiment. We propose that this observation is not a direct effect of pH but is caused by the change in substrate surface charge induced by changing the pH. To prove this

  6. Why Do Spacecraft Charge in Sunlight? Differential Charging and Surface Condition

    National Research Council Canada - National Science Library

    Lai, Shu T; Tautz, Maurice

    2005-01-01

    .... We compare the results with observations. The second reason concerns reflectance. Much attention has been paid in recent years to the effect of surface conditions on secondary emission, which plays an essential role in spacecraft charging...

  7. A numerical method for calculation of electrostatic charge distribution induced on conducting surfaces

    OpenAIRE

    Saeed Hatamzadeh-Varmazyar; Zahra Masouri

    2014-01-01

    The focus of this article is on calculation of electrostatic charge distribution induced on conducting surfaces. For this purpose, the integral equation concept is used for mathematical modeling of the problem. A special set of exponential basis functions is introduced and defined to be used in formulation of a numerical method for solving the integral equation to obtain the charge distribution. The method is numerically evaluated via calculation of charge density for some structures by which...

  8. The influence of spherical cavity surface charge distribution on the sequence of partial discharge events

    Energy Technology Data Exchange (ETDEWEB)

    Illias, Hazlee A [Department of Electrical Engineering, Faculty of Engineering, University of Malaya, 50603 Kuala Lumpur (Malaysia); Chen, George; Lewin, Paul L, E-mail: h.illias@um.edu.my [Tony Davies High Voltage Laboratory, School of Electronics and Computer Science, University of Southampton, Southampton, SO17 1BJ (United Kingdom)

    2011-06-22

    In this work, a model representing partial discharge (PD) behaviour of a spherical cavity within a homogeneous dielectric material has been developed to study the influence of cavity surface charge distribution on the electric field distribution in both the cavity and the material itself. The charge accumulation on the cavity surface after a PD event and charge movement along the cavity wall under the influence of electric field magnitude and direction has been found to affect the electric field distribution in the whole cavity and in the material. This in turn affects the likelihood of any subsequent PD activity in the cavity and the whole sequence of PD events. The model parameters influencing cavity surface charge distribution can be readily identified; they are the cavity surface conductivity, the inception field and the extinction field. Comparison of measurement and simulation results has been undertaken to validate the model.

  9. Model charged cylindrical nanopore in a colloidal dispersion: charge reversal, overcharging and double overcharging

    Directory of Open Access Journals (Sweden)

    E. González-Tovar

    2017-12-01

    Full Text Available Using the hypernetted-chain/mean spherical approximation (HNC/MSA integral equations we study the electrical double layer inside and outside a model charged cylindrical vesicle (nanopore immersed into a primitive model macroions solution, so that the macroions are only present outside the nanopore, i.e., the vesicle wall is impermeable only to the external macroions. We calculate the ionic and local linear charge density profiles inside and outside the vesicle, and find that the correlation between the inside and outside ionic distributions causes the phenomena of overcharging (also referred to as surface charge amplification and/or charge reversal. This is the first time overcharging is predicted in an electrical double layer of cylindrical geometry. We also report the new phenomenon of double overcharging. The present results can be of consequence for relevant systems in physical-chemistry, energy storage and biology, e.g., nanofilters, capacitors and cell membranes.

  10. Experimental and Theoretical Investigations of Glass Surface Charging Phenomena

    Science.gov (United States)

    Agnello, Gabriel

    Charging behavior of multi-component display-type (i.e. low alkali) glass surfaces has been studied using a combination of experimental and theoretical methods. Data obtained by way of a Rolling Sphere Test (RST), streaming/zeta potential and surface energy measurements from commercially available display glass surfaces (Corning EAGLE XGRTM and Lotus(TM) XT) suggest that charge accumulation is highly dependent on surface treatment (chemical and/or physical modification) and measurement environment, presumably through reactionary mechanisms at the surface with atmospheric moisture. It has been hypothesized that water dissociation, along with the corresponding hydroxylation of the glass surface, are important processes related to charging in glass-metal contact systems. Classical Molecular Dynamics (MD) simulations, in conjunction with various laboratory based measurements (RST, a newly developed ElectroStatic Gauge (ESG) and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS)) on simpler Calcium AluminoSilicate (CAS) glass surfaces were used to further explore these phenomena. Analysis of simulated high-silica content (≥50%) (CAS) glass structures suggest that controlled variation of bulk chemistry can directly affect surface defect concentrations, such as non-bridging oxygen (NBO), which can be suitable high-energy sites for hydrolysis-type reactions to occur. Calculated NBO surface concentrations correlate well with charge based measurements on laboratory fabricated CAS surfaces. The data suggest that a directional/polar shift in contact-charge transfer occurs at low silica content (≤50%) where the highest concentrations of NBOs are observed. Surface charging sensitivity with respect to NBO concentration decreases as the relative humidity of the measurement environment increases; which should be expected as the highly reactive sites are progressively covered by liquid water layers. DRIFTS analysis of CAS powders expand on this analysis showing

  11. DETERMINATION OF SURFACE CHARGE DENSITY OF α ...

    African Journals Online (AJOL)

    a

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

  12. Surface charging, discharging and chemical modification at a sliding contact

    DEFF Research Database (Denmark)

    Singh, Shailendra Vikram; Kusano, Yukihiro; Morgen, Per

    2012-01-01

    -ray photoelectron spectroscopy (XPS). The experiments were performed on the disk surface of a ball-on-rotating-disk apparatus; using a glass disk and a Teflon (polytetrafluoroethylene) ball arrangement, and a polyester disks and a diamondlike carbon (DLC) coated steel ball arrangement. The capacitive probe...... is designed to perform highly resolved measurements, which is sensitive to relative change in charge density on the probed surface. For glass and Teflon arrangement, electrical measurements show that the ball track acquires non-uniform charging. Here not only the increase in charge density, but interestingly...... indicate that the wear and friction (sliding without charging) on the surface can be discarded from inducing such a deoxidation effect. © 2012 American Institute of Physics...

  13. Chemical sensors based on surface charge transfer

    Science.gov (United States)

    Mohtasebi, Amirmasoud; Kruse, Peter

    2018-02-01

    The focus of this review is an introduction to chemiresistive chemical sensors. The general concept of chemical sensors is briefly introduced, followed by different architectures of chemiresistive sensors and relevant materials. For several of the most common systems, the fabrication of the active materials used in such sensors and their properties are discussed. Furthermore, the sensing mechanism, advantages, and limitations of each group of chemiresistive sensors are briefly elaborated. Compared to electrochemical sensors, chemiresistive sensors have the key advantage of a simpler geometry, eliminating the need for a reference electrode. The performance of bulk chemiresistors can be improved upon by using freestanding ultra-thin films (nanomaterials) or field effect geometries. Both of those concepts have also been combined in a gateless geometry, where charge transport though a percolation network of nanomaterials is modulated via adsorbate doping.

  14. Soliton model for elementary electric charge

    International Nuclear Information System (INIS)

    Chepilko, N.M.; Kobushkin, A.P.

    1988-01-01

    The existence and topological stability of three-dimensional solitons in Klein-Gordon field electrodynamics are proved. The central-symmetric solution to field equations, which can be interpreted as soliton model of elementary electric charge with zero spin, is constructed. The electrostatic soliton rotation is shown to result in the charge having its own magnetic-dipole field. 9 refs.; 2 figs

  15. Specification of the Surface Charging Environment with SHIELDS

    Science.gov (United States)

    Jordanova, V.; Delzanno, G. L.; Henderson, M. G.; Godinez, H. C.; Jeffery, C. A.; Lawrence, E. C.; Meierbachtol, C.; Moulton, J. D.; Vernon, L.; Woodroffe, J. R.; Brito, T.; Toth, G.; Welling, D. T.; Yu, Y.; Albert, J.; Birn, J.; Borovsky, J.; Denton, M.; Horne, R. B.; Lemon, C.; Markidis, S.; Thomsen, M. F.; Young, S. L.

    2016-12-01

    Predicting variations in the near-Earth space environment that can lead to spacecraft damage and failure, i.e. "space weather", remains a big space physics challenge. A recently funded project through the Los Alamos National Laboratory (LANL) Directed Research and Development (LDRD) program aims at developing a new capability to understand, model, and predict Space Hazards Induced near Earth by Large Dynamic Storms, the SHIELDS framework. The project goals are to understand the dynamics of the surface charging environment (SCE), the hot (keV) electrons representing the source and seed populations for the radiation belts, on both macro- and microscale. Important physics questions related to rapid particle injection and acceleration associated with magnetospheric storms and substorms as well as plasma waves are investigated. These challenging problems are addressed using a team of world-class experts in the fields of space science and computational plasma physics, and state-of-the-art models and computational facilities. In addition to physics-based models (like RAM-SCB, BATS-R-US, and iPIC3D), new data assimilation techniques employing data from LANL instruments on the Van Allen Probes and geosynchronous satellites are developed. Simulations with the SHIELDS framework of the near-Earth space environment where operational satellites reside are presented. Further model development and the organization of a "Spacecraft Charging Environment Challenge" by the SHIELDS project at LANL in collaboration with the NSF Geospace Environment Modeling (GEM) Workshop and the multi-agency Community Coordinated Modeling Center (CCMC) to assess the accuracy of SCE predictions are discussed.

  16. The surface charge of liposomal adjuvants is decisive for their interactions with the Calu-3 and A549 airway epithelial cell culture models

    DEFF Research Database (Denmark)

    Ingvarsson, Pall Thor; Rasmussen, Ida Svahn; Viaene, Michelle

    2014-01-01

    One of the main reasons for the unmet medical need for mucosal vaccines is the lack of safe and efficacious mucosal adjuvants. The cationic liposome-based adjuvant system composed of dimethyldioctadecylammonium (DDA) bromide and trehalose 6,6'-dibehenate (TDB) is a versatile adjuvant that has sho...... and viability of the mucus-covered Calu-3 cells. Our in vitro results thus indicate that DDA/TDB liposomes might be efficiently and safely used as an adjuvant system for vaccines targeting the mucus-covered epithelium of the upper respiratory tract and the conducting airways....... potential for mucosal vaccination via the airways. The purpose of this study was to investigate the importance of the liposomal surface charge on the interaction with lung epithelial cells. Thus, the cationic DDA in the liposomes was subjected to a step-wise replacement with the zwitterionic...

  17. Laboratory measurements of dusty surface charging in plasma.

    Science.gov (United States)

    Chou, Kevin; Wang, Joseph

    2017-09-01

    A novel method is developed to study the charging of a conducting surface covered by a thin dust layer in plasma. The potential profile in the dust layer and the floating potential of the surface underneath are measured directly by embedding conducting wires in the dust and connecting the wires to a measurement plate outside the vacuum chamber, where a Trek non-contacting electrostatic voltmeter measures the floating potential of the measurement plate. Laboratory experiments are carried out to study plasma charging of a conducting plate covered by lunar dust simulant, JSC-1A. The results show that the plate potential is dependent on both the ambient plasma condition and the dust layer thickness. The current balance condition controls the floating potential of the dust surface while the dust layer acts as a capacitor and controls the potential of the plate with respect to the dust surface. Hence, a dust covered conducting plate will be charged more negatively than a clean plate.

  18. Direct quantification of negatively charged functional groups on membrane surfaces

    KAUST Repository

    Tiraferri, Alberto

    2012-02-01

    Surface charge plays an important role in membrane-based separations of particulates, macromolecules, and dissolved ionic species. In this study, we present two experimental methods to determine the concentration of negatively charged functional groups at the surface of dense polymeric membranes. Both techniques consist of associating the membrane surface moieties with chemical probes, followed by quantification of the bound probes. Uranyl acetate and toluidine blue O dye, which interact with the membrane functional groups via complexation and electrostatic interaction, respectively, were used as probes. The amount of associated probes was quantified using liquid scintillation counting for uranium atoms and visible light spectroscopy for the toluidine blue dye. The techniques were validated using self-assembled monolayers of alkanethiols with known amounts of charged moieties. The surface density of negatively charged functional groups of hand-cast thin-film composite polyamide membranes, as well as commercial cellulose triacetate and polyamide membranes, was quantified under various conditions. Using both techniques, we measured a negatively charged functional group density of 20-30nm -2 for the hand-cast thin-film composite membranes. The ionization behavior of the membrane functional groups, determined from measurements with toluidine blue at varying pH, was consistent with published data for thin-film composite polyamide membranes. Similarly, the measured charge densities on commercial membranes were in general agreement with previous investigations. The relative simplicity of the two methods makes them a useful tool for quantifying the surface charge concentration of a variety of surfaces, including separation membranes. © 2011 Elsevier B.V.

  19. Surface charge algebra in gauge theories and thermodynamic integrability

    International Nuclear Information System (INIS)

    Barnich, Glenn; Compere, Geoffrey

    2008-01-01

    Surface charges and their algebra in interacting Lagrangian gauge field theories are constructed out of the underlying linearized theory using techniques from the variational calculus. In the case of exact solutions and symmetries, the surface charges are interpreted as a Pfaff system. Integrability is governed by Frobenius' theorem and the charges associated with the derived symmetry algebra are shown to vanish. In the asymptotic context, we provide a generalized covariant derivation of the result that the representation of the asymptotic symmetry algebra through charges may be centrally extended. Comparison with Hamiltonian and covariant phase space methods is made. All approaches are shown to agree for exact solutions and symmetries while there are differences in the asymptotic context

  20. Charged particle discrimination with silicon surface barrier detectors

    International Nuclear Information System (INIS)

    Coote, G.E.; Pithie, J.; Vickridge, I.C.

    1996-01-01

    The application for materials analysis of nuclear reactions that give rise to charged particles is a powerful surface analytical and concentration depth profiling technique. Spectra of charged particles, with energies in the range 0.1 to 15 MeV, emitted from materials irradiated with beams of light nuclei such as deuterons are measured with silicon surface barrier detectors. The spectra from multi-elemental materials typically encountered in materials research are usually composed of an overlapping superposition of proton, alpha, and other charged particle spectra. Interpretation of such complex spectra would be simplified if a means were available to electronically discriminate between the detector response to the different kinds of charged particle. We have investigated two methods of discriminating between different types of charged particles. The fast charge pulses from a surface barrier detector have different shapes, depending on the spatial distribution of energy deposition of the incident particle. Fast digitisation of the pulses, followed by digital signal processing provides one avenue for discrimination. A second approach is to use a thin transmission detector in front of a thick detector as a detector telescope. For a given incident energy, different types of charged particles will lose different amounts of energy in the thin detector, providing an alternative means of discrimination. We show that both approaches can provide significant simplification in the interpretation of charged particle spectra in practical situations, and suggest that silicon surface barrier detectors having graded electronic properties could provide improved discrimination compared to the current generation of detectors having homogeneous electronic properties. (author).12 refs., 2 tabs., 28 figs

  1. Electrostatic charge bounds for ball lightning models

    Energy Technology Data Exchange (ETDEWEB)

    Stephan, Karl D [Department of Technology, Texas State University, San Marcos, TX 78666 (United States)], E-mail: kdstephan@txstate.edu

    2008-03-15

    Several current theories concerning the nature of ball lightning predict a substantial electrostatic charge in order to account for its observed motion and shape (Turner 1998 Phys. Rep. 293 1; Abrahamson and Dinniss 2000 Nature 403 519). Using charged soap bubbles as a physical model for ball lightning, we show that the magnitude of charge predicted by some of these theories is too high to allow for the types of motion commonly observed in natural ball lightning, which includes horizontal motion above the ground and movement near grounded conductors. Experiments show that at charge levels of only 10-15 nC, 3-cm-diameter soap bubbles tend to be attracted by induced charges to the nearest grounded conductor and rupture. We conclude with a scaling rule that can be used to extrapolate these results to larger objects and surroundings.

  2. Electrostatic charge bounds for ball lightning models

    Science.gov (United States)

    Stephan, Karl D.

    2008-03-01

    Several current theories concerning the nature of ball lightning predict a substantial electrostatic charge in order to account for its observed motion and shape (Turner 1998 Phys. Rep. 293 1; Abrahamson and Dinniss 2000 Nature 403 519). Using charged soap bubbles as a physical model for ball lightning, we show that the magnitude of charge predicted by some of these theories is too high to allow for the types of motion commonly observed in natural ball lightning, which includes horizontal motion above the ground and movement near grounded conductors. Experiments show that at charge levels of only 10-15 nC, 3-cm-diameter soap bubbles tend to be attracted by induced charges to the nearest grounded conductor and rupture. We conclude with a scaling rule that can be used to extrapolate these results to larger objects and surroundings.

  3. Cytotoxicity of surface-functionalized silicon and germanium nanoparticles: the dominant role of surface charges

    NARCIS (Netherlands)

    Bhattacharjee, S.; Rietjens, I.M.C.M.; Singh, M.P.; Atkins, T.M.; Purkait, T.K.; Xu, Z.; Regli, S.; Shukaliak, A.; Clark, R.J.; Mitchell, B.S.; Alink, G.M.; Marcelis, A.T.M.; Fink, M.J.; Veinot, J.G.C.; Kauzlarich, S.M.; Zuilhof, H.

    2013-01-01

    Although it is frequently hypothesized that surface (like surface charge) and physical characteristics (like particle size) play important roles in cellular interactions of nanoparticles (NPs), a systematic study probing this issue is missing. Hence, a comparative cytotoxicity study, quantifying

  4. Control of single-electron charging of metallic nanoparticles onto amorphous silicon surface.

    Science.gov (United States)

    Weis, Martin; Gmucová, Katarína; Nádazdy, Vojtech; Capek, Ignác; Satka, Alexander; Kopáni, Martin; Cirák, Július; Majková, Eva

    2008-11-01

    Sequential single-electron charging of iron oxide nanoparticles encapsulated in oleic acid/oleyl amine envelope and deposited by the Langmuir-Blodgett technique onto Pt electrode covered with undoped hydrogenated amorphous silicon film is reported. Single-electron charging (so-called quantized double-layer charging) of nanoparticles is detected by cyclic voltammetry as current peaks and the charging effect can be switched on/off by the electric field in the surface region induced by the excess of negative/positive charged defect states in the amorphous silicon layer. The particular charge states in amorphous silicon are created by the simultaneous application of a suitable bias voltage and illumination before the measurement. The influence of charged states on the electric field in the surface region is evaluated by the finite element method. The single-electron charging is analyzed by the standard quantized double layer model as well as two weak-link junctions model. Both approaches are in accordance with experiment and confirm single-electron charging by tunnelling process at room temperature. This experiment illustrates the possibility of the creation of a voltage-controlled capacitor for nanotechnology.

  5. Concentration polarization and desalination in nanochannels: Effect of surface charge dynamics

    Science.gov (United States)

    Andersen, Mathias B.; Bruus, Henrik; Mani, Ali; Bazant, Martin Z.

    2011-11-01

    Mani, Zangle, and Santiago (Langmuir, 25, 3898-3916) have shown that at microchannel-nanochannel junctions the coupled effect of concentration polarization and surface conduction can lead to long range propagation of bulk ion-depletion shocks. Essential for this phenomena is the surface charge which for many materials depends on both the concentration and the pH of the local bulk electrolyte. Standard models predict that the surface charge decreases with decreasing concentration leading to the contradictory expectation that there is little or no surface charge in the depleted region and hence no mechanism to sustain long range propagation of desalination shocks. We show that this simple prediction fails to take into account axial transport terms. As such, we couple a surface charge model with the Poisson-Nernst-Planck equations for electric potential and ionic species combined with the Navier-Stokes and continuity equations for fluid velocity. Motivated by experimental work we consider steady-state solutions at the dead end of a nanochannel against a membrane, a scenario where especially space charge and electroosmotic flow are important. Our results suggest that the surface charge density remains finite and does not vanish, and even grows, as the depletion front propagates through the channel.

  6. Space-Charge-Limited Emission Models for Particle Simulation

    Science.gov (United States)

    Verboncoeur, J. P.; Cartwright, K. L.; Murphy, T.

    2004-11-01

    Space-charge-limited (SCL) emission of electrons from various materials is a common method of generating the high current beams required to drive high power microwave (HPM) sources. In the SCL emission process, sufficient space charge is extracted from a surface, often of complicated geometry, to drive the electric field normal to the surface close to zero. The emitted current is highly dominated by space charge effects as well as ambient fields near the surface. In this work, we consider computational models for the macroscopic SCL emission process including application of Gauss's law and the Child-Langmuir law for space-charge-limited emission. Models are described for ideal conductors, lossy conductors, and dielectrics. Also considered is the discretization of these models, and the implications for the emission physics. Previous work on primary and dual-cell emission models [Watrous et al., Phys. Plasmas 8, 289-296 (2001)] is reexamined, and aspects of the performance, including fidelity and noise properties, are improved. Models for one-dimensional diodes are considered, as well as multidimensional emitting surfaces, which include corners and transverse fields.

  7. Modeling of charge switching in ferroelectric capacitors.

    Science.gov (United States)

    Sun, Shunming; Kalkur, Thottam S

    2004-07-01

    To simulate charge switching in ferroelectric capacitors, a pair of exponential growth and decay currents is mapped to the process of polarization reversal. This is based on the fact that these exponential currents [i.e., i = I(m) e(t/tau) (t or = 0)], are completely specified by two constants I(m) and tau and each accommodates an integral charge Q = I(m) x tau. Equating this charge to the remanent spontaneous polarization allows for the modeling of switching current. For practical circuit simulations for charge switching, this modeling of switching current is simplified to an exponential decay current whose integral charge is set equal to the total reversed spontaneous polarization. This is because an exponential decay current can be conveniently implemented by charging a series resistor and capacitor (RC) circuit with a pulse-voltage source. The voltage transitions of the pulse source are associated with the polarization reversal and can be controlled with a noninverting Schmitt trigger that toggles at the positive and negative coercive voltages of a ferroelectric capacitor. The final circuit model incorporates such electrical and geometrical parameters as capacitance, remanent spontaneous polarization, coercive field, electrode area, and film thickness of a ferroelectric, thin-film capacitor.

  8. Numerical modelling of electrochemical polarization around charged metallic particles

    Science.gov (United States)

    Bücker, Matthias; Undorf, Sabine; Flores Orozco, Adrián; Kemna, Andreas

    2017-04-01

    We extend an existing analytical model and carry out numerical simulations to study the polarization process around charged metallic particles immersed in an electrolyte solution. Electro-migration and diffusion processes in the electrolyte are described by the Poisson-Nernst-Planck system of partial differential equations. To model the surface charge density, we consider a time- and frequency-invariant electric potential at the particle surface, which leads to the build-up of a static electrical double layer (EDL). Upon excitation by an external electric field at low frequencies, we observe the superposition of two polarization processes. On the one hand, the induced dipole moment on the metallic particle leads to the accumulation of opposite charges in the electrolyte. This charge polarization corresponds to the long-known response of uncharged metallic particles. On the other hand, the unequal cation and anion concentrations in the EDL give rise to a salinity gradient between the two opposite sides of the metallic particle. The resulting concentration polarization enhances the magnitude of the overall polarization response. Furthermore, we use our numerical model to study the effect of relevant model parameters such as surface charge density and ionic strength of the electrolyte on the resulting spectra of the effective conductivity of the composite model system. Our results do not only give interesting new insight into the time-harmonic variation of electric potential and ion concentrations around charged metallic particle. They are also able to reduce incongruities between earlier model predictions and geophysical field and laboratory measurements. Our model thereby improves the general understanding of IP signatures of metallic particles and represents the next step towards a quantitative interpretation of IP imaging results. Part of this research is funded by the Austrian Federal Ministry of Science, Research and Economy under the Raw Materials Initiative.

  9. Dynamics of surface screening charges on domains of BiFeO3 films

    Directory of Open Access Journals (Sweden)

    Jun-xing Gu

    2016-01-01

    Full Text Available The dynamics of surface screening charges on BiFeO3 films with pre-written stripe domains was studied with surface potential measurements by Kelvin Probe Force Microscopy. The screening effect decays exponentially over time, and this decay is slower in the arrays with wider domains or larger intervals of domains, indicating that the in-plane diffusion of the surface screening charges plays a major role in the decay dynamics. The good agreement between experimental data and theoretical results based on diffusion-drift model confirms the mechanism of in-plane diffusion of the screening charges in the decay dynamics. Our work could provide a pathway to control the data stability of charge storage by artificially designing the ferroelectric domains.

  10. The protective nature of passivation films on zinc: surface charge

    International Nuclear Information System (INIS)

    Muster, Tim H.; Cole, Ivan S.

    2004-01-01

    The influence of oxide surface charge on the corrosion performance of zinc metals was investigated. Oxidised zinc species (zinc oxide, zinc hydroxychloride, zinc hydroxysulfate and zinc hydroxycarbonate) with chemical compositions similar to those produced on zinc during atmospheric corrosion were formed as particles from aqueous solution, and as passive films deposited onto zinc powder, and rolled zinc, surfaces. Synthesized oxides were characterised by X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy and electron probe X-ray microanalysis. The zeta potentials of various oxide particles, as determined by microelectrophoresis, are reported as a function of pH. Particulates containing a majority of zinc hydroxycarbonate and zinc hydroxysulfate crystallites were found to possess a negative surface charge below pH 6, whilst zinc oxide-hydroxide and zinc hydroxychloride crystallites possessed isoelectric points (IEP's) higher than pH 8. The ability of chloride species to pass through a bed of 3 μm diameter zinc powder was found to increase for surfaces possessing carboxy and sulfate surface species, suggesting that negatively charged surfaces can aid in the repulsion of chloride ions. Electrochemical analysis of the open-circuit potential as a function of time at a fixed pH of 6.5 showed that the chemical composition of passive films on zinc plates influenced the ability of chloride ions to access anodic sites for periods of approximately 1 h

  11. 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.

  12. Interaction of singly and multiply charged ions with a lithium-fluoride surface

    CERN Document Server

    Wirtz, L

    2001-01-01

    Charge transfer between slow ions and an ionic crystal surface still poses a considerable challenge to theory due to the intrinsic many-body character of the system. For the neutralization of multiply charged ions in front of metal surfaces, the Classical Over the Barrier (COB) model is a widely used tool. We present an extension of this model to ionic crystal surfaces where the localization of valence electrons at the anion sites and the lack of cylindrical symmetry of the ion-surface system impede a simple analytical estimate of electron transfer rates. We use a classical trajectory Monte Carlo approach to calculate electron transfer rates for different charge states of the projectile ion. With these rates we perform a Monte Carlo simulation of the neutralization of slow Ne10+ ions in vertical incidence on an LiF surface. Capture of one or several electrons may lead to a local positive charge up of the surface. The projectile dynamics depends on the balance between the repulsion due to this charge and the a...

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  14. Effect of plasma-induced surface charging on catalytic processes: application to CO2 activation

    Science.gov (United States)

    Bal, Kristof M.; Huygh, Stijn; Bogaerts, Annemie; Neyts, Erik C.

    2018-02-01

    Understanding the nature and effect of the multitude of plasma–surface interactions in plasma catalysis is a crucial requirement for further process development and improvement. A particularly intriguing and rather unique property of a plasma-catalytic setup is the ability of the plasma to modify the electronic structure, and hence chemical properties, of the catalyst through charging, i.e. the absorption of excess electrons. In this work, we develop a quantum chemical model based on density functional theory to study excess negative surface charges in a heterogeneous catalyst exposed to a plasma. This method is specifically applied to investigate plasma-catalytic CO2 activation on supported M/Al2O3 (M = Ti, Ni, Cu) single atom catalysts. We find that (1) the presence of a negative surface charge dramatically improves the reductive power of the catalyst, strongly promoting the splitting of CO2 to CO and oxygen, and (2) the relative activity of the investigated transition metals is also changed upon charging, suggesting that controlled surface charging is a powerful additional parameter to tune catalyst activity and selectivity. These results strongly point to plasma-induced surface charging of the catalyst as an important factor contributing to the plasma-catalyst synergistic effects frequently reported for plasma catalysis.

  15. Surface charge modulated aptasensor in a single glass conical nanopore.

    Science.gov (United States)

    Cai, Sheng-Lin; Cao, Shuo-Hui; Zheng, Yu-Bin; Zhao, Shuang; Yang, Jin-Lei; Li, Yao-Qun

    2015-09-15

    In this work, we have proposed a label-free nanopore-based biosensing strategy for protein detection by performing the DNA-protein interaction inside a single glass conical nanopore. A lysozyme binding aptamer (LBA) was used to functionalize the walls of glass nanopore via siloxane chemistry and negatively charged recognition sites were thus generated. The covalent modification procedures and their recognition towards lysozyme of the single conical nanopore were characterized via ionic current passing through the nanopore membrane, which was measured by recording the current-voltage (I-V) curves in 1mM KCl electrolyte at pH=7.4. With the occurring of recognition event, the negatively charged wall was partially neutralized by the positively charged lysozyme molecules, leading to a sensitive change of the surface charge-dependent current-voltage (I-V) characteristics. Our results not only demonstrate excellent selectivity and sensitivity towards the target protein, but also suggest a route to extend this nanopore-based sensing strategy to the biosensing platform designs of a wide range of proteins based on a charge modulation. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Theory of the surface dipole layer and of surface tension in liquids of charged particles

    International Nuclear Information System (INIS)

    Senatore, G.; Tosi, M.P.

    1980-01-01

    The problem of the surface density profiles and of the surface tension of a two-component liquid of charged particles in equilibrium with its vapour is examined. The exact equilibrium conditions for the profiles are given in terms of the inverse response functions of the inhomogeneous fluid, and alternative exact expressions for the surface tension are derived. The use of a density gradient expansion reduces the problem to knowledge of properties of a homogeneous charged fluid on a uniform neutralizing background, in which the total particle density and the charge density are independent variables. Additional simplifications are discussed for special cases for which a perturbative treatment of the surface charge density profile can be developed, and in particular for nearly symmetric ionic liquids and for simple liquid metals. (author)

  17. Quantum modeling of ultrafast photoinduced charge separation

    Science.gov (United States)

    Rozzi, Carlo Andrea; Troiani, Filippo; Tavernelli, Ivano

    2018-01-01

    Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and enzymes or protein activity being prominent examples. Their deep understanding thus represents a mandatory scientific goal. Moreover, controlling the separation of photogenerated charges is a crucial prerequisite in many applicative contexts, including quantum electronics, photo-electrochemical water splitting, photocatalytic dye degradation, and energy conversion. In particular, photoinduced charge separation is the pivotal step driving the storage of sun light into electrical or chemical energy. If properly mastered, these processes may also allow us to achieve a better command of information storage at the nanoscale, as required for the development of molecular electronics, optical switching, or quantum technologies, amongst others. In this Topical Review we survey recent progress in the understanding of ultrafast charge separation from photoexcited states. We report the state-of-the-art of the observation and theoretical description of charge separation phenomena in the ultrafast regime mainly focusing on molecular- and nano-sized solar energy conversion systems. In particular, we examine different proposed mechanisms driving ultrafast charge dynamics, with particular regard to the role of quantum coherence and electron-nuclear coupling, and link experimental observations to theoretical approaches based either on model Hamiltonians or on first principles simulations.

  18. Problems in Modelling Charge Output Accelerometers

    Directory of Open Access Journals (Sweden)

    Tomczyk Krzysztof

    2016-12-01

    Full Text Available The paper presents major issues associated with the problem of modelling change output accelerometers. The presented solutions are based on the weighted least squares (WLS method using transformation of the complex frequency response of the sensors. The main assumptions of the WLS method and a mathematical model of charge output accelerometers are presented in first two sections of this paper. In the next sections applying the WLS method to estimation of the accelerometer model parameters is discussed and the associated uncertainties are determined. Finally, the results of modelling a PCB357B73 charge output accelerometer are analysed in the last section of this paper. All calculations were executed using the MathCad software program. The main stages of these calculations are presented in Appendices A−E.

  19. Modelling charge storage in Euclid CCD structures

    International Nuclear Information System (INIS)

    Clarke, A S; Holland, A; Hall, D J; Burt, D

    2012-01-01

    The primary aim of ESA's proposed Euclid mission is to observe the distribution of galaxies and galaxy clusters, enabling the mapping of the dark architecture of the universe [1]. This requires a high performance detector, designed to endure a harsh radiation environment. The e2v CCD204 image sensor was redesigned for use on the Euclid mission [2]. The resulting e2v CCD273 has a narrower serial register electrode and transfer channel compared to its predecessor, causing a reduction in the size of charge packets stored, thus reducing the number of traps encountered by the signal electrons during charge transfer and improving the serial Charge Transfer Efficiency (CTE) under irradiation [3]. The proposed Euclid CCD has been modelled using the Silvaco TCAD software [4], to test preliminary calculations for the Full Well Capacity (FWC) and the channel potential of the device and provide indications of the volume occupied by varying signals. These results are essential for the realisation of the mission objectives and for radiation damage studies, with the aim of producing empirically derived formulae to approximate signal-volume characteristics in the devices. These formulae will be used in the radiation damage (charge trapping) models. The Silvaco simulations have been tested against real devices to compare the experimental measurements to those predicted in the models. Using these results, the implications of this study on the Euclid mission can be investigated in more detail.

  20. Dependence of Lunar Surface Charging on Solar Wind Plasma Conditions and Solar Irradiation

    Science.gov (United States)

    Stubbs, T. J.; Farrell, W. M.; Halekas, J. S.; Burchill, J. K.; Collier, M. R.; Zimmerman, M. I.; Vondrak, R. R.; Delory, G. T.; Pfaff, R. F.

    2014-01-01

    The surface of the Moon is electrically charged by exposure to solar radiation on its dayside, as well as by the continuous flux of charged particles from the various plasma environments that surround it. An electric potential develops between the lunar surface and ambient plasma, which manifests itself in a near-surface plasma sheath with a scale height of order the Debye length. This study investigates surface charging on the lunar dayside and near-terminator regions in the solar wind, for which the dominant current sources are usually from the pohotoemission of electrons, J(sub p), and the collection of plasma electrons J(sub e) and ions J(sub i). These currents are dependent on the following six parameters: plasma concentration n(sub 0), electron temperature T(sub e), ion temperature T(sub i), bulk flow velocity V, photoemission current at normal incidence J(sub P0), and photo electron temperature T(sub p). Using a numerical model, derived from a set of eleven basic assumptions, the influence of these six parameters on surface charging - characterized by the equilibrium surface potential, Debye length, and surface electric field - is investigated as a function of solar zenith angle. Overall, T(sub e) is the most important parameter, especially near the terminator, while J(sub P0) and T(sub p) dominate over most of the dayside.

  1. Surface and charge transport characterization of polyaniline-cellulose acetate composite membranes.

    Science.gov (United States)

    Qaiser, Asif A; Hyland, Margaret M; Patterson, Darrell A

    2011-02-24

    This study elucidates the charge transport processes of polyaniline (PANI) composite membranes and correlates them to the PANI deposition site and the extent of PANI surface layering on the base microporous membranes. PANI was deposited either as a surface layer or inside the pores of cellulose acetate microporous membranes using various in situ chemical polymerization techniques. The extent of PANI layering at the surface of the base membrane and its oxidation and doping states were characterized using Fourier transform infrared (FTIR) spectroscopy and X-ray photoelectron spectroscopy (XPS). PANI deposition on the membranes showed a strong dependence on the polymerization technique and polymerization time within a single technique. In XPS, the deconvolution of C 1s and N 1s core-level spectra of the composite membranes was used to quantify the extent of PANI layering at the surface along with its oxidation and doping states. PANI incompletely covered the surface of the base microporous membranes for all the employed techniques. However, the extent of the layering increased with the polymerization time in a particular technique. The charge transport through the bulk membrane and charge transfer at the membrane/electrode interface were studied by electrochemical impedance spectroscopy (EIS). The data were analyzed using the equivalent circuit modeling technique. The modeling parameters revealed that PANI deposition at the surface enhanced the interfacial charge transfer but the process depended on the extent of the surface coverage of the membrane. In addition, the charge transport in the bulk membrane depended on the PANI intercalation level, which varied depending on the polymerization technique employed. In addition, the EIS of electrolyte-soaked membranes was also conducted to evaluate the effects of PANI deposition site on charge transport in the presence of an electrolyte. PANI layering at the pore walls of the base membrane from diaphragmatic polymerization

  2. Double layer of platinum electrodes: Non-monotonic surface charging phenomena and negative double layer capacitance

    Science.gov (United States)

    Huang, Jun; Zhou, Tao; Zhang, Jianbo; Eikerling, Michael

    2018-01-01

    In this study, a refined double layer model of platinum electrodes accounting for chemisorbed oxygen species, oriented interfacial water molecules, and ion size effects in solution is presented. It results in a non-monotonic surface charging relation and a peculiar capacitance vs. potential curve with a maximum and possibly negative values in the potential regime of oxide-formation.

  3. Surface charge-specific interactions between polymer nanoparticles and ABC transporters in Caco-2 cells

    NARCIS (Netherlands)

    Bhattacharjee, S.; Opstal, van E.J.; Alink, G.M.; Marcelis, A.T.M.; Zuilhof, H.; Rietjens, I.M.C.M.

    2013-01-01

    The surface charge-dependent transport of polymeric nanoparticles (PNPs) across Caco-2 monolayers grown on transwell culture systems as an in vitro model for intestinal transport was tested. The transport of well-characterized, monodisperse, and fluorescent tri-block copolymer nanoparticles

  4. Competitive adsorption and ordered packing of counterions near highly charged surfaces: From mean-field theory to Monte Carlo simulations.

    Science.gov (United States)

    Wen, Jiayi; Zhou, Shenggao; Xu, Zhenli; Li, Bo

    2012-04-01

    Competitive adsorption of counterions of multiple species to charged surfaces is studied by a size-effect-included mean-field theory and Monte Carlo (MC) simulations. The mean-field electrostatic free-energy functional of ionic concentrations, constrained by Poisson's equation, is numerically minimized by an augmented Lagrangian multiplier method. Unrestricted primitive models and canonical ensemble MC simulations with the Metropolis criterion are used to predict the ionic distributions around a charged surface. It is found that, for a low surface charge density, the adsorption of ions with a higher valence is preferable, agreeing with existing studies. For a highly charged surface, both the mean-field theory and the MC simulations demonstrate that the counterions bind tightly around the charged surface, resulting in a stratification of counterions of different species. The competition between mixed entropy and electrostatic energetics leads to a compromise that the ionic species with a higher valence-to-volume ratio has a larger probability to form the first layer of stratification. In particular, the MC simulations confirm the crucial role of ionic valence-to-volume ratios in the competitive adsorption to charged surfaces that had been previously predicted by the mean-field theory. The charge inversion for ionic systems with salt is predicted by the MC simulations but not by the mean-field theory. This work provides a better understanding of competitive adsorption of counterions to charged surfaces and calls for further studies on the ionic size effect with application to large-scale biomolecular modeling.

  5. Surface Charge Transfer Doping of Monolayer Phosphorene via Molecular Adsorption.

    Science.gov (United States)

    He, Yuanyuan; Xia, Feifei; Shao, Zhibin; Zhao, Jianwei; Jie, Jiansheng

    2015-12-03

    Monolayer phosphorene has attracted much attention owing to its extraordinary electronic, optical, and structural properties. Rationally tuning the electrical transport characteristics of monolayer phosphorene is essential to its applications in electronic and optoelectronic devices. Herein, we study the electronic transport behaviors of monolayer phosphorene with surface charge transfer doping of electrophilic molecules, including 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), NO2, and MoO3, using density functional theory combined with the nonequilibrium Green's function formalism. F4TCNQ shows optimal performance in enhancing the p-type conductance of monolayer phosphorene. Static electronic properties indicate that the enhancement is originated from the charge transfer between adsorbed molecule and phosphorene layer. Dynamic transport behaviors demonstrate that additional channels for hole transport in host monolayer phosphorene were generated upon the adsorption of molecule. Our work unveils the great potential of surface charge transfer doping in tuning the electronic properties of monolayer phosphorene and is of significance to its application in high-performance devices.

  6. Influence of radioactivity on surface charging and aggregation kinetics of particles in the atmosphere.

    Science.gov (United States)

    Kim, Yong-Ha; Yiacoumi, Sotira; Lee, Ida; McFarlane, Joanna; Tsouris, Costas

    2014-01-01

    Radioactivity can influence surface interactions, but its effects on particle aggregation kinetics have not been included in transport modeling of radioactive particles. In this research, experimental and theoretical studies have been performed to investigate the influence of radioactivity on surface charging and aggregation kinetics of radioactive particles in the atmosphere. Radioactivity-induced charging mechanisms have been investigated at the microscopic level, and heterogeneous surface potential caused by radioactivity is reported. The radioactivity-induced surface charging is highly influenced by several parameters, such as rate and type of radioactive decay. A population balance model, including interparticle forces, has been employed to study the effects of radioactivity on particle aggregation kinetics in air. It has been found that radioactivity can hinder aggregation of particles because of similar surface charging caused by the decay process. Experimental and theoretical studies provide useful insights into the understanding of transport characteristics of radioactive particles emitted from severe nuclear events, such as the recent accident of Fukushima or deliberate explosions of radiological devices.

  7. Surface electrical charge of bloodstream trypomastigotes of Trypanosoma cruzi strains

    Directory of Open Access Journals (Sweden)

    Maria Auxiliadora de Sousa

    1983-12-01

    Full Text Available Bloodstream trypomastigotes of some Trypanosoma cruzi strains were processed through DEAE-cellulose columns under standardized conditions. The results obtained suggest mainly that these strains present different surface charges, that there are subpopulations of bloodstream trypomastigotes as regards electrical charges and that the broad forms are less negative than the slender ones.Tripomastigotas sanguíneos de algumas cepas de Trypanosoma cruzi foram processadas em colunas de DEAE-celulose sob condições padronizadas. Os resultados obtidos sugerem principalmente que estas cepas possuem cargas superficiais diferentes, que em relação a este aspecto existem subpopulações de tripomastigotas e que as formas largas são menos negativas do que as finas.

  8. Neutralization and equilibration of highly charged argon ions at grazing incidence on a graphite surface

    International Nuclear Information System (INIS)

    Winecki, S.; Cocke, C.L.; Stoeckli, M.P.; Fry, D.

    1996-01-01

    Final charge state distributions of argon ions, scattered grazingly from a smooth highly oriented pyrolytic graphite (HOPG) surface, have been measured as a function of initial charge state (q=4-17) and impact velocity (v=0.15-0.62 a.u.). The final charge state distribution changes strongly with the impact velocity, but is almost independent of the initial charge state. The neutralization during grazing-angle scattering is compared to the charge state equilibration experienced by ions passing through a solid (carbon foil), and these two processes seem to have common properties. A K x-ray spectrum from the K-shell vacancy decay of 51 keV Ar 17+ projectiles was obtained as a function of the angle between the ion beam and the surface. First measurements of x-ray spectra in coincidence with grazingly scattered ions are reported. A simple model for argon neutralization near and below the surface is proposed. The model assumes a direct side-feeding into the Ar M-shell followed by Auger and radiative L and K-shell filling

  9. Charge reversal of the rodlike colloidal fd virus through surface chemical modification.

    Science.gov (United States)

    Zhang, Zhenkun; Buitenhuis, Johan; Cukkemane, Abhishek; Brocker, Melanie; Bott, Michael; Dhont, Jan K G

    2010-07-06

    There is increasing interest in the use of viruses as model systems for fundamental research and as templates for nanomaterials. In this work, the rodlike fd virus was subjected to chemical modifications targeting different solvent-exposed functional groups in order to tune its surface properties, especially reversing the surface charge from negative to positive. The carboxyl groups of fd were coupled with different kinds of organic amines by carbodiimide chemistry, resulting in modified viruses that are positively charged over a wide range of pH. Care was taken to minimize intervirus cross linking, which often occurs because of such modifications. The surface amino groups were also grafted with poly(ethylene glycol) (PEG) end-functionalized with an active succinimidyl ester in order to introduce a steric stabilization effect. By combining charge reversal with PEG grafting, a reversible attraction between positively and negatively charged PEG-grafted fd viruses could be realized, which was tuned by the ionic strength of the solution. In addition, a charge-reversed fd virus forms only a pure nematic phase in contrast to the cholesteric phase of the wild type. These modified viruses might be used as model systems in soft condensed matter physics, for example, in the study of polyelectrolyte complexes or lyotropic liquid-crystalline phase behavior.

  10. An attempt to apply the inelastic thermal spike model to surface modifications of CaF2 induced by highly charged ions: comparison to swift heavy ions effects and extension to some others material.

    Science.gov (United States)

    Dufour, C; Khomrenkov, V; Wang, Y Y; Wang, Z G; Aumayr, F; Toulemonde, M

    2017-03-08

    Surface damage appears on materials irradiated by highly charged ions (HCI). Since a direct link has been found between surface damage created by HCI with the one created by swift heavy ions (SHI), the inelastic thermal spike model (i-TS model) developed to explain track creation resulting from the electron excitation induced by SHI can also be applied to describe the response of materials under HCI which transfers its potential energy to electrons of the target. An experimental description of the appearance of the hillock-like nanoscale protrusions induced by SHI at the surface of CaF 2 is presented in comparison with track formation in bulk which shows that the only parameter on which we can be confident is the electronic energy loss threshold. Track size and electronic energy loss threshold resulting from SHI irradiation of CaF 2 is described by the i-TS model in a 2D geometry. Based on this description the i-TS model is extended to three dimensions to describe the potential threshold of appearance of protrusions by HCI in CaF 2 and to other crystalline materials (LiF, crystalline SiO 2 , mica, LiNbO 3 , SrTiO 3 , ZnO, TiO 2 , HOPG). The strength of the electron-phonon coupling and the depth in which the potential energy is deposited near the surface combined with the energy necessary to melt the material defines the classification of the material sensitivity. As done for SHI, the band gap of the material may play an important role in the determination of the depth in which the potential energy is deposited. Moreover larger is the initial potential energy and larger is the depth in which it is deposited.

  11. 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

  12. Charge exchange, surface-induced dissociation and reactions of doubly charged molecular ions SF42+ upon impact on a stainless steel surface: A comparison with surface-induced dissociation of singly charged SF4+ molecular ions

    Czech Academy of Sciences Publication Activity Database

    Feketeová, L.; Grill, V.; Zappa, F.; Endstrasser, N.; Rasul, B.; Herman, Zdeněk; Scheier, P.; Märk, T. D.

    2008-01-01

    Roč. 276, č. 1 (2008), s. 37-42 ISSN 1387-3806 Institutional research plan: CEZ:AV0Z40400503 Keywords : doubly charged ion * surface-induced dissociations * surface-induced reaction * charge exchange Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.445, year: 2008

  13. Robust doubly charged nodal lines and nodal surfaces in centrosymmetric systems

    Science.gov (United States)

    Bzdušek, Tomáš; Sigrist, Manfred

    2017-10-01

    Weyl points in three spatial dimensions are characterized by a Z -valued charge—the Chern number—which makes them stable against a wide range of perturbations. A set of Weyl points can mutually annihilate only if their net charge vanishes, a property we refer to as robustness. While nodal loops are usually not robust in this sense, it has recently been shown using homotopy arguments that in the centrosymmetric extension of the AI symmetry class they nevertheless develop a Z2 charge analogous to the Chern number. Nodal loops carrying a nontrivial value of this Z2 charge are robust, i.e., they can be gapped out only by a pairwise annihilation and not on their own. As this is an additional charge independent of the Berry π -phase flowing along the band degeneracy, such nodal loops are, in fact, doubly charged. In this manuscript, we generalize the homotopy discussion to the centrosymmetric extensions of all Atland-Zirnbauer classes. We develop a tailored mathematical framework dubbed the AZ +I classification and show that in three spatial dimensions such robust and multiply charged nodes appear in four of such centrosymmetric extensions, namely, AZ +I classes CI and AI lead to doubly charged nodal lines, while D and BDI support doubly charged nodal surfaces. We remark that no further crystalline symmetries apart from the spatial inversion are necessary for their stability. We provide a description of the corresponding topological charges, and develop simple tight-binding models of various semimetallic and superconducting phases that exhibit these nodes. We also indicate how the concept of robust and multiply charged nodes generalizes to other spatial dimensions.

  14. Surface-confined electroactive molecules for multistate charge storage information.

    Science.gov (United States)

    Mas-Torrent, M; Rovira, C; Veciana, J

    2013-01-18

    Bi-stable molecular systems with potential for applications in binary memory devices are raising great interest for device miniaturization. Particular appealing are those systems that operate with electrical inputs since they are compatible with existing electronic technologies. The processing of higher memory densities in these devices could be accomplished by increasing the number of memory states in each cell, although this strategy has not been much explored yet. Here we highlight the recent advances devoted to the fabrication of charge-storage molecular surface-confined devices exhibiting multiple states. Mainly, this goal has been realized immobilizing a variety (or a combination) of electroactive molecules on a surface, although alternative approaches employing non-electroactive systems have also been described. Undoubtedly, the use of molecules with chemically tunable properties and nanoscale dimensions are raising great hopes for the devices of the future in which molecules can bring new perspectives such as multistability.

  15. 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.

  16. Electrophoretic mobility of human erythrocytes. On the applicability of the charged layer model

    OpenAIRE

    Donath, E.; Voigt, A.

    1986-01-01

    The limitations of previous linear electrokinetic theories are discussed. A special model of the surface charge distribution, based on the minimum condition of the interfacial electrostatic free energy, is introduced. The model describes the electrophoretic mobility, taking into account the electroosmotic flow through the surface macromolecular layer and the surface conductivity. This nonlinear electrophoretic theory describes experimental data obtained with human erythrocytes. Numerical resu...

  17. 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.

  18. Adhesion of Mycobacterium smegmatis to Charged Surfaces and Diagnostics Implications

    Science.gov (United States)

    Gorse, Diane; Dhinojwala, Ali; Moore, Francisco

    Pulmonary tuberculosis (PTB) causes more than 1 million deaths annually. Smear microscopy is a primary rapid detection tool in areas where 95 % of PTB cases occur. This technique, in which the sputum of a symptomatic patient is stained and examined using a light microscope for Mycobacterium tuberculosis (MTB) shows sensitivity between 20 and 60 %. Insufficient bacterial isolation during sample preparation may be a reason for low sensitivity. We are optimizing a system to capture bacteria on the basis of electrostatic interactions to more thoroughly isolate bacteria from suspension and facilitate more accurate detection. Silica supports coated with positively-charged polyelectrolyte, poly(diallyldimethylammonium chloride), captured approximately 4.1 times more Mycobacterium smegmatis, a model organism for MTB, than was captured on negatively-charged silica substrates. Future experimentation will employ branched polymer systems and seek to justify the use of colloidal stability theories to describe initial capture. Supported by University of Akron, Department of Polymer Science, Department of Biology; LORD Corporation.

  19. New insight in the structural features of haloadaptation in α-amylases from halophilic Archaea following homology modeling strategy: folded and stable conformation maintained through low hydrophobicity and highly negative charged surface

    Science.gov (United States)

    Zorgani, Mohamed Amine; Patron, Kevin; Desvaux, Mickaël

    2014-07-01

    Proteins from halophilic archaea, which live in extreme saline conditions, have evolved to remain folded, active and stable at very high ionic strengths. Understanding the mechanism of haloadaptation is the first step toward engineering of halostable biomolecules. Amylases are one of the main enzymes used in industry. Yet, no three-dimensional structure has been experimentally resolved for α-amylases from halophilic archaea. In this study, homology structure modeling of α-amylases from the halophilic archaea Haloarcula marismortui, Haloarcula hispanica, and Halalkalicoccus jeotgali were performed. The resulting models were subjected to energy minimization, evaluation, and structural analysis. Calculations of the amino acid composition, salt bridges and hydrophobic interactions were also performed and compared to a set of non-halophilic counterparts. It clearly appeared that haloarchaeal α-amylases exhibited lower propensities for helix formation and higher propensities for coil-forming regions. Furthermore, they could maintain a folded and stable conformation in high salt concentration through highly negative charged surface with over representation of acidic residues, especially Asp, and low hydrophobicity with increase of salt bridges and decrease in hydrophobic interactions on the protein surface. This study sheds some light on the stability of α-amylases from halophilic archaea and provides strong basis not only to understand haloadaptation mechanisms of proteins in microorganisms from hypersalines environments but also for biotechnological applications.

  20. Electrokinetic effect combined with surface-charge assumption: a possible generation mechanism of coseismic EM signals

    Science.gov (United States)

    Ren, Hengxin; Wen, Jian; Huang, Qinghua; Chen, Xiaofei

    2015-02-01

    According to field observations, electromagnetic (EM) signals accompanying seismic waves can be recorded. The orders of magnitude of observed coseismic electric and magnetic signals associated with earthquakes are usually around 1 to 101 mV km-1 and 10-2 to 1 nT, respectively. In this paper, we carry out numerical simulation of coseismic EM signals associated with seismic waves due to electrokinetic effect and compare with field observations. The seismic source is represented by a finite fault measuring 15 × 9 km2 with a max slip displacement 1.5 m, corresponding to a Mw 5.9 earthquake. While using the EM surface boundary condition of continuous horizontal EM components, the magnetic signals only accompany the late-arriving S waves at receiver near the ground surface. This is obviously different from field observations. Thus, we adopt another EM surface boundary condition which assumes the ground surface carries surface charge. For the used half-space model, a surface-charge density magnitude |Qsc| in excess of 10-4 C m-2 is sufficient to make horizontal magnetic components clearly show up at the whole time duration of seismic waves. When |Qsc| increases, the contribution of surface-charge density to coseismic EM signals becomes more and more dominant comparing with that of the seismically induced streaming-current. We estimate the Qsc expected at the Earth's surface might be a value between -5 × 10-4 and -0.1 C m-2 by the comparison between numerical results and field observations. The vertical magnetic signals only accompany the late-arriving seismic waves, because they are theoretically only induced by SH wave. The field observation results of vertical magnetic signals may be resulted from the scattering effect or the seismic dynamo effect. We conclude that electrokinetic effect combined with surface-charge assumption is one possible generation mechanism of the observed coseismic EM signals.

  1. Application of Analytical Model of the Electric Potential Distribution for Calculation of Charged Particle Dynamics in a Near-Wall Layer and Sputtering of the Plasma Facing Surfaces

    Czech Academy of Sciences Publication Activity Database

    Borodkina, I.E.; Komm, Michael; Tsvetkov, I.V.

    2015-01-01

    Roč. 58, č. 4 (2015), s. 438-445 ISSN 1064-8887 Institutional support: RVO:61389021 Keywords : plasma-surface interaction * magnetic pre-layer * Debye layer * inclined magnetic field * sputtering Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 0.667, year: 2015 http://link.springer.com/article/10.1007%2Fs11182-015-0518-5

  2. Cutaneous and mucosal human papillomaviruses differ in net surface charge, potential impact on tropism

    Directory of Open Access Journals (Sweden)

    Wibom Carl

    2008-10-01

    Full Text Available Abstract Papillomaviruses can roughly be divided into two tropism groups, those infecting the skin, including the genus beta PVs, and those infecting the mucosa, predominantly genus alpha PVs. The L1 capsid protein determines the phylogenetic separation between beta types and alpha types and the L1 protein is most probably responsible for the first interaction with the cell surface. Virus entry is a known determinant for tissue tropism and to study if interactions of the viral capsid with the cell surface could affect HPV tropism, the net surface charge of the HPV L1 capsid proteins was analyzed and HPV-16 (alpha and HPV-5 (beta with a mucosal and cutaneous tropism respectively were used to study heparin inhibition of uptake. The negatively charged L1 proteins were all found among HPVs with cutaneous tropism from the beta- and gamma-PV genus, while all alpha HPVs were positively charged at pH 7.4. The linear sequence of the HPV-5 L1 capsid protein had a predicted isoelectric point (pI of 6.59 and a charge of -2.74 at pH 7.4, while HPV-16 had a pI of 7.95 with a charge of +2.98, suggesting no interaction between HPV-5 and the highly negative charged heparin. Furthermore, 3D-modelling indicated that HPV-5 L1 exposed more negatively charged amino acids than HPV-16. Uptake of HPV-5 (beta and HPV-16 (alpha was studied in vitro by using a pseudovirus (PsV assay. Uptake of HPV-5 PsV was not inhibited by heparin in C33A cells and only minor inhibition was detected in HaCaT cells. HPV-16 PsV uptake was significantly more inhibited by heparin in both cells and completely blocked in C33A cells.

  3. 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

  4. Effect of surface topography and morphology on space charge packets in polyethylene

    International Nuclear Information System (INIS)

    Zhou Yuanxiang; Wang Yunshan; Sun Qinghua; Wang Ninghua

    2009-01-01

    Polyethylene (PE) is a major kind of internal insulating material. With great progresses of space charge measurement technologies in the last three decades, lots of researches are focused on space charge in PE. The heat pressing and annealing condition of polyethylene affect its morphology obviously. During the heat pressing, the surface of PE forms different surface topographies because of different substrate materials. Surface topography has great relation to the epitaxial crystallization layer and influences the space charge characteristic of PE dramatically. This paper studied the formation process of different surface topographies and their micrographic characters in low density polyethylene (LDPE). pulsed electro-acoustic (PEA) method was used to measure the space charge distribution of samples with different surface topographies and morphologies in LDPE. The effect of surface topography and morphology to space charge packet were studied. The surface topography has great influence on space charge packet polarity and morphology has influence on both movement speed rate and polarity of space charge packet.

  5. Modeling of stored charge in metallized biaxially oriented polypropylene film capacitors based on charging current measurement.

    Science.gov (United States)

    Li, Hua; Wang, Bowen; Li, Zhiwei; Liu, De; Lin, Fuchang; Dai, Ling; Zhang, Qin; Chen, Yaohong

    2013-10-01

    Metallized biaxially oriented polypropylene film (BOPP) capacitors are widely used in pulsed power systems. When the capacitor is used as the energy storage equipment under high electric field, more charges should be provided to maintain the voltage of the capacitor. This should be ascribed to the completion of the slow polarization which may take several hours or even longer. This paper focuses on the stored charge in metallized BOPP film capacitors. The modeling of the stored charge by the equivalent conversion of circuits is conducted to analyse the slow polarization in the BOPP film. The 3-RC network is proposed to represent the time-dependent charge stored in the capacitor. A charging current measurement system is established to investigate the charge storage property of the capacitor. The measurement system can measure the long time charging current with a sampling rate of 300 Hz. The total charge calculated by the charging current indicates that the stored charge in the capacitor under the electric field of 400 V/μm is 13.5% larger than the product of the voltage and the capacitance measured by the AC bridge. The nonlinear effect of the electric field on the slow polarization charge is also demonstrated. And the simulation of charge storage based on the 3-RC network can match well with the trend of the stored charge increasing with the time.

  6. Multiwalled Carbon Nanotube Deposition on Model Environmental Surfaces

    Science.gov (United States)

    Deposition of multiwalled carbon nanotubes (MWNTs) on model environmental surfaces was investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Deposition behaviors of MWNTs on positively and negatively charged surfaces were in good agreement with Der...

  7. Surface characterization and surface electronic structure of organic quasi-one-dimensional charge transfer salts

    DEFF Research Database (Denmark)

    Sing, M.; Schwingenschlögl, U.; Claessen, R.

    2003-01-01

    We have thoroughly characterized the surfaces of the organic charge-transfer salts TTF-TCNQ and (TMTSF)(2)PF6 which are generally acknowledged as prototypical examples of one-dimensional conductors. In particular x-ray-induced photoemission spectroscopy turns out to be a valuable nondestructive d...

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

    DEFF Research Database (Denmark)

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

    2016-01-01

    Local surface charge density of lipid membranes influences membrane-protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far...

  9. Two-dimensiosnal electron beam charging model for polymer films. M.S. Thesis; [spacecraft charging, geosynchronous satellites

    Science.gov (United States)

    Reeves, R. D.; Balmain, K. G.

    1981-01-01

    A two dimensional model was developed to describe the charging of thin polymer films exposed to a uniform mon-energetic electron beam. The study was motivated by observed anomalous behavior of geosynchronous satellites which was attributed to electrical discharges associated with the differential charging of satellite surfaces of magnetospheric electrons. Electric fields both internal and external to the irradiated specimen were calculated at steady state in order to identify regions of high electrical stress. Particular emphasis was placed on evaluating the charging characteristics near the material's edge. The model was used to identify and quantify the effects of some of the experimental parameters notably: beam energy; beam angle of incidence; beam current density; material thickness; and material width. Simulations of the following situations were also conducted: positive or negative precharging over part of the surface; a central gap in the material; and a discontinuity in the material's thickness.

  10. Interaction of slow and highly charged ions with surfaces: formation of hollow atoms

    Energy Technology Data Exchange (ETDEWEB)

    Stolterfoht, N.; Grether, M.; Spieler, A.; Niemann, D. [Hahn-Meitner Institut, Berlin (Germany). Bereich Festkoerperphysik; Arnau, A.

    1997-03-01

    The method of Auger spectroscopy was used to study the interaction of highly charged ions with Al and C surfaces. The formation of hollow Ne atoms in the first surface layers was evaluated by means of a Density Functional theory including non-linear screening effects. The time-dependent filling of the hollow atom was determined from a cascade model yielding information about the structure of the K-Auger spectra. Variation of total intensities of the L- and K-Auger peaks were interpreted by the cascade model in terms of attenuation effects on the electrons in the solid. (author)

  11. Structural and electrostatic effects at the surfaces of size- and charge-selected aqueous nanodrops.

    Science.gov (United States)

    Cooper, Richard J; O'Brien, Jeremy T; Chang, Terrence M; Williams, Evan R

    2017-07-01

    The effects of ion charge, polarity and size on the surface morphology of size-selected aqueous nanodrops containing a single ion and up to 550 water molecules are investigated with infrared photodissociation (IRPD) spectroscopy and theory. IRPD spectra of M(H 2 O) n where M = La 3+ , Ca 2+ , Na + , Li + , I - , SO 4 2- and supporting molecular dynamics simulations indicate that strong interactions between multiply charged ions and water molecules can disrupt optimal hydrogen bonding (H-bonding) at the nanodrop surface. The IRPD spectra also reveal that "free" OH stretching frequencies of surface-bound water molecules are highly sensitive to the ion's identity and the OH bond's local H-bond environment. The measured frequency shifts are qualitatively reproduced by a computationally inexpensive point-charge model that shows the frequency shifts are consistent with a Stark shift from the ion's electric field. For multiply charged cations, pronounced Stark shifting is observed for clusters containing ∼100 or fewer water molecules. This is attributed to ion-induced solvent patterning that extends to the nanodrop surface, and serves as a spectroscopic signature for a cation's ability to influence the H-bond network of water located remotely from the ion. The Stark shifts measured for the larger nanodrops are extrapolated to infinite dilution to obtain the free OH stretching frequency of a surface-bound water molecule at the bulk air-water interface (3696.5-3701.0 cm -1 ), well within the relatively wide range of values obtained from SFG measurements. These cluster measurements also indicate that surface curvature effects can influence the free OH stretching frequency, and that even nanodrops without an ion have a surface potential that depends on cluster size.

  12. Surface charge method for molecular surfaces with curved areal elements I. Spherical triangles

    Science.gov (United States)

    Yu, Yi-Kuo

    2018-03-01

    Parametrizing a curved surface with flat triangles in electrostatics problems creates a diverging electric field. One way to avoid this is to have curved areal elements. However, charge density integration over curved patches appears difficult. This paper, dealing with spherical triangles, is the first in a series aiming to solve this problem. Here, we lay the ground work for employing curved patches for applying the surface charge method to electrostatics. We show analytically how one may control the accuracy by expanding in powers of the the arc length (multiplied by the curvature). To accommodate not extremely small curved areal elements, we have provided enough details to include higher order corrections that are needed for better accuracy when slightly larger surface elements are used.

  13. Specification of electron radiation environment at GEO and MEO for surface charging estimates

    Science.gov (United States)

    Ganushkina, N.; Dubyagin, S.; Mateo Velez, J. C.; Liemohn, M. W.

    2017-12-01

    A series of anomalies at GEO have been attributed to electrons of energy below 100 keV, responsible for surface charging. The process at play is charge deposition on covering insulating surfaces and is directly linked to the space environment at a time scale of a few tens of seconds. Even though modern satellites benefited from the analysis of past flight anomalies and losses, it appears that surface charging remains a source of problems. Accurate specification of the space environment at different orbits is of a key importance. We present the operational model for low energy (index. The presented model provides the low energy electron flux at all L-shells and at all satellite orbits, when necessary. IMPTAM is used to simulate the fluxes of low energy electrons inside the Earth's magnetosphere at the time of severe events measured on LANL satellites at GEO. There is no easy way to say what will be the flux of keV electrons at MEO when surface charging events are detected at GEO than to use a model. The maximal electron fluxes obtained at MEO (L = 4.6) within a few tens of minutes hours following the LANL events at GEO have been extracted to feed a database of theoretical/numerical worst-case environments for surface charging at MEO. All IMPTAM results are instantaneous, data have not been average. In order to validate the IMPTAM output at MEO, we conduct the statistical analysis of measured electron fluxes onboard Van Allen Probes (ECT HOPE (20 eV-45 keV) and ECT MagEIS (30 - 300 keV) at distances of 4.6 Re. IMPTAM e- flux at MEO is used as input to SPIS, the Spacecraft Plasma Interaction System Software toolkit for spacecraft-plasma interactions and spacecraft charging modelling (http://dev.spis.org/projects/spine/home/spis). The research leading to these results was funded by the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement No 606716 SPACESTORM and by the European Union's Horizon 2020 research and innovation programme under

  14. Multiply charged monopoles in cubic dimer model

    Science.gov (United States)

    Ganesh Jaya, Sreejith; Powell, Stephen

    2015-03-01

    The classical cubic dimer model is a 3D statistical mechanical system whose degrees of freedom are dimers that occupy the edges between nearest neighbour vertices of a cubic lattice. Dimer occupancies are subject to the local constraint that every vertex is associated with exactly one dimer. In the presence of an aligning interaction, it is known that the system exhibits an unconventional continuous thermal phase transition from a symmetry broken columnar phase to a Coulomb-phase. The transition is in the NCCP1 universality class, which also describes the Neel-VBS transition in the JQ model and the S =1/2 Heisenberg model with suppression of hedgehog defects. Using Monte-Carlo simulations of a pair of defects in a background of fluctuating dimers, we calculate the scaling exponents for fugacities of monopole defects of charge Q = 2 and 3 at this critical point. Our estimates suggest that Q = 3 monopoles are relevant and could therefore drive the JQ model away from the NCCP1 critical point on a hexagonal lattice.

  15. NTERACTION BETWEEN SURFACE CHARGE PHENOMENA AND MULTI-SPECIES DIFFUSION IN CEMENT BASED MATERIALS

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2008-01-01

    Measurements strongly indicate that the ‘inner’ surface of the microscopic structure of cement based materials has a fixed negative charge. This charge contributes to the formation of so-called electrical double layers. In the case of cement based materials the ionic species located in such layers...... are typically potassium -, sodium - and calcium ions. Due to the high specific surface area of hydrated cement, a large amount of ions can be located in theses double layers even if the surface charge is relatively low. The attraction force, caused by the fixed surface charge on ions located close to surfaces...

  16. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.

    Science.gov (United States)

    Wang, Bo; Truhlar, Donald G

    2012-06-12

    We propose a new screened charge method for calculating partial atomic charges in molecules by electrostatic potential (ESP) fitting. The model, called full density screening (FDS), is used to approximate the screening effect of full charge densities of atoms in molecules. The results are compared to the conventional ESP fitting method based on point charges and to our previously proposed outer density screening (ODS) method, in which the parameters are reoptimized for the present purpose. In ODS, the charge density of an atom is represented by the sum of a point charge and a smeared negative charge distributed in a Slater-type orbital (STO). In FDS, the charge density of an atom is taken to be the sum of the charge density of the neutral atom and a partial atomic charge (of either sign) distributed in an STO. The ζ values of the STOs used in these two models are optimized in the present study to best reproduce the electrostatic potentials. The quality of the fit to the electrostatics is improved in the screened charge methods, especially for the regions that are within one van der Waals radius of the centers of atoms. It is also found that the charges derived by fitting electrostatic potentials with screened charges are less sensitive to the positions of the fitting points than are those derived with conventional electrostatic fitting. Moreover, we found that the electrostatic-potential-fitted (ESP) charges from the screened charge methods are similar to those from the point-charge method except for molecules containing the methyl group, where we have explored the use of restraints on nonpolar H atoms. We recommend the FDS model if the only goal is ESP fitting to obtain partial atomic charges or a fit to the ESP field. However, the ODS model is more accurate for electronic embedding in combined quantum mechanical and molecular mechanical (QM/MM) modeling and is more accurate than point-charge models for ESP fitting, and it is recommended for applications

  17. Negligible water surface charge determined using Kelvin probe and total reflection X-ray fluorescence techniques.

    Science.gov (United States)

    Shapovalov, Vladimir L; Möhwald, Helmuth; Konovalov, Oleg V; Knecht, Volker

    2013-09-07

    The water surface charge has been extensively debated in recent decades. Electrophoretic mobilities of air bubbles in water and disjoining pressures between the surfaces of aqueous films suggest that the surface of water exhibits a significant negative charge. This is commonly attributed to a strong adsorption of hydroxide ions at the interface, though spectroscopic measurements and simulation studies suggest surface depletion of hydroxide ions. Alternatively, the negative surface charge could arise from surface contamination with trace charged surfactants. We have probed the variation in the surface charge of water with pH by measuring surface potentials using the Kelvin probe technique. Independently, the abundance in the interfacial layer of "reporter ions" (Rb(+) and Br(-)), which must be affected by a charged surface, has been monitored using the total reflection X-ray fluorescence (TRXF) technique. Special care was taken to prove the high sensitivity of this technique as well as to avoid surface contaminants. The magnitude of the surface charge was found to be below 1 e per 500 nm(2) (TRXF). No evidence of variations in the surface potential between pH 2-3 and pH 9-12 was detected within the accuracies of the methods (5 mV for Kelvin probe and 2 mV for TRXF). Hence, our findings suggest that the clean water surface exhibits negligible charge in a wide pH range.

  18. Surface-plasmon dispersion relation for the inhomogeneous charge-density medium

    International Nuclear Information System (INIS)

    Harsh, O.K.; Agarwal, B.K.

    1989-01-01

    The surface-plasmon dispersion relation is derived for the plane-bounded electron gas when there is an inhomogeneous charge-density distribution in the plasma. The hydrodynamical model is used. Both cphi and dcphi/dx are taken to be continuous at the surface of the slab, where cphi is the scalar potential. The dispersion relation is compared with the theoretical works of Stern and Ferrell and of Harsh and Agarwal. It is also compared with the observations of Kunz. A dispersion relation for the volume-plasmon oscillations is derived which resembles the well-known relation of Bohm and Pines

  19. Effective Electrostatic Interactions Between Two Overall Neutral Surfaces with Quenched Charge Heterogeneity Over Atomic Length Scale

    Science.gov (United States)

    Zhou, S.

    2017-12-01

    Using Monte Carlo results as a reference, a classical density functional theory ( CDFT) is shown to reliably predict the forces between two heterogeneously charged surfaces immersed in an electrolyte solution, whereas the Poisson-Boltzmann ( PB) theory is demonstrated to deteriorate obviously for the same system even if the system parameters considered fall within the validity range of the PB theory in the homogeneously charged surfaces. By applying the tested CDFT, we study the effective electrostatic potential of mean force ( EPMF) between two face-face planar and hard surfaces of zero net charge on which positive and negative charges are separated and considered to present as discontinuous spots on the inside edges of the two surfaces. Main conclusions are summarized as follows: (i) strength of the EPMF in the surface charge separation case is very sensitively and positively correlated with the surface charge separation level and valency of the salt ion. Particularly, the charge separation level and the salt ion valency have a synergistic effect, which makes high limit of the EPMF strength in the surface charge separation case significantly go beyond that of the ideal homogeneously charged surface counterpart at average surface charge density similar to the average surface positive or negative charge density in the charge separation case. (ii) The surface charge distribution patterns mainly influence sign of the EPMF: symmetrical and asymmetrical patterns induce repulsive and attractive (at small distances) EPMF, respectively; but with low valency salt ions and low charge separation level the opposite may be the case. With simultaneous presence of both higher valency cation and anion, the EPMF can be repulsive at intermediate distances for asymmetrical patterns. (iii) Salt ion size has a significant impact, which makes the EPMF tend to become more and more repulsive with the ion diameter regardless of the surface charge distribution patterns and the valency of

  20. Hydrological land surface modelling

    DEFF Research Database (Denmark)

    Ridler, Marc-Etienne Francois

    and disaster management. The objective of this study is to develop and investigate methods to reduce hydrological model uncertainty by using supplementary data sources. The data is used either for model calibration or for model updating using data assimilation. Satellite estimates of soil moisture and surface......Recent advances in integrated hydrological and soil-vegetation-atmosphere transfer (SVAT) modelling have led to improved water resource management practices, greater crop production, and better flood forecasting systems. However, uncertainty is inherent in all numerical models ultimately leading...... hydrological and tested by assimilating synthetic hydraulic head observations in a catchment in Denmark. Assimilation led to a substantial reduction of model prediction error, and better model forecasts. Also, a new assimilation scheme is developed to downscale and bias-correct coarse satellite derived soil...

  1. Hydrological land surface modelling

    DEFF Research Database (Denmark)

    Ridler, Marc-Etienne Francois

    Recent advances in integrated hydrological and soil-vegetation-atmosphere transfer (SVAT) modelling have led to improved water resource management practices, greater crop production, and better flood forecasting systems. However, uncertainty is inherent in all numerical models ultimately leading...... and disaster management. The objective of this study is to develop and investigate methods to reduce hydrological model uncertainty by using supplementary data sources. The data is used either for model calibration or for model updating using data assimilation. Satellite estimates of soil moisture and surface...... hydrological and tested by assimilating synthetic hydraulic head observations in a catchment in Denmark. Assimilation led to a substantial reduction of model prediction error, and better model forecasts. Also, a new assimilation scheme is developed to downscale and bias-correct coarse satellite derived soil...

  2. Binding of chloroquine to ionic micelles: Effect of pH and micellar surface charge

    Energy Technology Data Exchange (ETDEWEB)

    Souza Santos, Marcela de, E-mail: marcelafarmausp77@gmail.com [Departamento de Física e Química, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Avenida do Café, s/n, Ribeirão Preto, São Paulo 14040-903 (Brazil); Perpétua Freire de Morais Del Lama, Maria, E-mail: mpemdel@fcfrp.usp.br [Departamento de Física e Química, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Avenida do Café, s/n, Ribeirão Preto, São Paulo 14040-903 (Brazil); Instituto Nacional de Ciência e Tecnologia de Bioanalítica, Departamento de Química Analítica, Universidade Estadual de Campinas, Cidade Universitária Zeferino Vaz, s/n, Campinas, São Paulo 13083-970 (Brazil); Siuiti Ito, Amando, E-mail: amandosi@ffclrp.usp.br [Departamento de Física, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Avenida Bandeirantes, 3900, Ribeirão Preto, São Paulo 14040-901 (Brazil); and others

    2014-03-15

    The pharmacological action of chloroquine relies on its ability to cross biological membranes in order to accumulate inside lysosomes. The present work aimed at understanding the basis for the interaction between different chloroquine species and ionic micelles of opposite charges, the latter used as a simple membrane model. The sensitivity of absorbance and fluorescence of chloroquine to changes in its local environment was used to probe its interaction with cetyltrimethylammonium micelles presenting bromide (CTAB) and sulfate (CTAS) as counterions, in addition to dodecyl sulfate micelles bearing sodium (SDS) and tetramethylammonium (TMADS) counterions. Counterion exchange was shown to have little effect on drug–micelle interaction. Chloroquine first dissociation constant (pKa{sub 1}) shifted to opposite directions when anionic and cationic micelles were compared. Chloroquine binding constants (K{sub b}) revealed that electrostatic forces mediate charged drug–micelle association, whereas hydrophobic interactions allowed neutral chloroquine to associate with anionic and cationic micelles. Fluorescence quenching studies indicated that monoprotonated chloroquine is inserted deeper into the micelle surface of anionic micelles than its neutral form, the latter being less exposed to the aqueous phase when associated with cationic over anionic assemblies. The findings provide further evidence that chloroquine–micelle interaction is driven by a tight interplay between the drug form and the micellar surface charge, which can have a major effect on the drug biological activity. -- Highlights: • Chloroquine (CQ) pKa{sub 1} increased for SDS micelles and decreased for CTAB micelles. • CQ is solubilized to the surface of both CTAB and SDS micelles. • Monoprotonated CQ is buried deeper into SDS micelles than neutral CQ. • Neutral CQ is less exposed to aqueous phase in CTAB over SDS micelles. • Local pH and micellar surface charge mediate interaction of CQ with

  3. An algorithm for three-dimensional Monte-Carlo simulation of charge distribution at biofunctionalized surfaces

    KAUST Repository

    Bulyha, Alena

    2011-01-01

    In this work, a Monte-Carlo algorithm in the constant-voltage ensemble for the calculation of 3d charge concentrations at charged surfaces functionalized with biomolecules is presented. The motivation for this work is the theoretical understanding of biofunctionalized surfaces in nanowire field-effect biosensors (BioFETs). This work provides the simulation capability for the boundary layer that is crucial in the detection mechanism of these sensors; slight changes in the charge concentration in the boundary layer upon binding of analyte molecules modulate the conductance of nanowire transducers. The simulation of biofunctionalized surfaces poses special requirements on the Monte-Carlo simulations and these are addressed by the algorithm. The constant-voltage ensemble enables us to include the right boundary conditions; the dna strands can be rotated with respect to the surface; and several molecules can be placed in a single simulation box to achieve good statistics in the case of low ionic concentrations relevant in experiments. Simulation results are presented for the leading example of surfaces functionalized with pna and with single- and double-stranded dna in a sodium-chloride electrolyte. These quantitative results make it possible to quantify the screening of the biomolecule charge due to the counter-ions around the biomolecules and the electrical double layer. The resulting concentration profiles show a three-layer structure and non-trivial interactions between the electric double layer and the counter-ions. The numerical results are also important as a reference for the development of simpler screening models. © 2011 The Royal Society of Chemistry.

  4. Oxidation and metal-insertion in molybdenite surfaces: evaluation of charge-transfer mechanisms and dynamics

    Directory of Open Access Journals (Sweden)

    Shutthanandan V

    2008-06-01

    Full Text Available Abstract Molybdenum disulfide (MoS2, a layered transition-metal dichalcogenide, has been of special importance to the research community of geochemistry, materials and environmental chemistry, and geotechnical engineering. Understanding the oxidation behavior and charge-transfer mechanisms in MoS2 is important to gain better insight into the degradation of this mineral in the environment. In addition, understanding the insertion of metals into molybdenite and evaluation of charge-transfer mechanism and dynamics is important to utilize these minerals in technological applications. Furthermore, a detailed investigation of thermal oxidation behavior and metal-insertion will provide a basis to further explore and model the mechanism of adsorption of metal ions onto geomedia. The present work was performed to understand thermal oxidation and metal-insertion processes of molybdenite surfaces. The analysis was performed using atomic force microscopy (AFM, scanning electron microscopy (SEM, transmission electron microscopy (TEM, Rutherford backscattering spectrometry (RBS, and nuclear reaction analysis (NRA. Structural studies using SEM and TEM indicate the local-disordering of the structure as a result of charge-transfer process between the inserted lithium and the molybdenite layer. Selected area electron diffraction measurements indicate the large variations in the diffusivity of lithium confirming that the charge-transfer is different along and perpendicular to the layers in molybdenite. Thermal heating of molybenite surface in air at 400°C induces surface oxidation, which is slow during the first hour of heating and then increases significantly. The SEM results indicate that the crystals formed on the molybdenite surface as a result of thermal oxidation exhibit regular thin-elongated shape. The average size and density of the crystals on the surface is dependent on the time of annealing; smaller size and high density during the first one-hour and

  5. Surface charges and Np(V) sorption on amorphous Al- and Fe- silicates

    International Nuclear Information System (INIS)

    Del Nero, M.; Assada, A.; Barillon, R.; Duplatre, G.; Made, B.

    2005-01-01

    Full text of publication follows: Sorption onto Si-rich alteration layers of crystalline minerals and nuclear glasses, and onto amorphous secondary silicates of rocks and soils, are expected to retard the migration of actinides in the near- and far-field of HLW repositories. We present experimental and modeling studies on the effects of silicate structure and bulk chemistry, and of solution chemistry, on charges and adsorption of neptunyl ions at surfaces of synthetic, amorphous or poorly ordered silica, Al-silicates and Fe-silicates. The Al-silicates display similar pH-dependent surface charges characterized by predominant Si-O - Si sites, and similar surface affinities for neptunyl ions, irrespective to their Si/Al molar ratio (varying from 10 to 4.3). Such experimental features are explained by incorporation of Al atoms in tetrahedral position in the silicate lattice, leading to only trace amounts of high-affinity Al-OH surface groups due to octahedral Al. By contrast, the structure of the Fe-silicates ensures the occurrence of high-affinity Fe-OH surface groups, whose concentration is shown by proton adsorption measurements to increase with decreasing of the silicate Si/Fe molar ratio (from 10 to 2.3). Nevertheless, experimental data of the adsorption of neptunyl and electrolyte ions show unexpectedly weak effect of the Si/Fe ratio, and suggest predominant Si-OH surface groups. A possible explanation is that aqueous silicate anions, released by dissolution, adsorb at OH Fe - surface groups and / or precipitate as silica gel coatings, because experimental solutions were found at near-equilibrium with respect to amorphous silica. Therefore, the environmental sorption of Np(V) onto Si-rich, amorphous or poorly ordered Al-silicates may primarily depend on pH and silicate specific surface areas, given the low overall chemical affinity of such phases for dissolved metals. By contrast, the sorption of Np(V) on natural, amorphous or poorly ordered Fe-silicates may be a

  6. On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces

    Directory of Open Access Journals (Sweden)

    J.M. Simonson

    2011-09-01

    Full Text Available In this communication we illustrate the occurrence of a recently reported new phenomenon of surface-charge amplification, SCA, (originally dubbed overcharging, OC, [Jimenez-Angeles F. and Lozada-Cassou M., J. Phys. Chem. B, 2004, 108, 7286] by means of molecular dynamics simulation of aqueous electrolytes solutions involving multivalent cations in contact with charged graphene walls and the presence of short-chain lithium polystyrene sulfonates where the solvent water is described explicitly with a realistic molecular model. We show that the occurrence of SCA in these systems, in contrast to that observed in primitive models, involves neither contact co-adsorption of the negatively charged macroions nor divalent cations with a large size and charge asymmetry as required in the case of implicit solvents. In fact the SCA phenomenon hinges around the preferential adsorption of water (over the hydrated ions with an average dipolar orientation such that the charges of the water's hydrogen and oxygen sites induce magnification rather than screening of the positive-charged graphene surface, within a limited range of surface-charge density.

  7. Modeling of charged anisotropic compact stars in general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Dayanandan, Baiju; Maurya, S.K.; T, Smitha T. [University of Nizwa, Department of Mathematical and Physical Sciences, College of Arts and Science, Nizwa (Oman)

    2017-06-15

    A charged compact star model has been determined for anisotropic fluid distribution. We have solved the Einstein-Maxwell field equations to construct the charged compact star model by using the radial pressure, the metric function e{sup λ} and the electric charge function. The generic charged anisotropic solution is verified by exploring different physical conditions like causality condition, mass-radius relation and stability of the solution (via the adiabatic index, TOV equations and the Herrera cracking concept). It is observed that the present charged anisotropic compact star model is compatible with the star PSR 1937+21. Moreover, we also presented the EOS ρ = f(p) for the present charged compact star model. (orig.)

  8. Modeling and Analyzing Electric Vehicle Charging

    DEFF Research Database (Denmark)

    Andersen, Ove; Krogh, Benjamin Bjerre; Thomsen, Christian

    2016-01-01

    The combined battery capacity in electric vehicles (EVs) is considered an integral part of balancing a smart power grid in the future. In addition, EVs can reduce the usage of fossil fuels in the transport sector because EVs can be charged using electricity from renewable energy sources, such as ...... such as spatially identifying charging station usage patterns. Further, we give examples of novel analyses, e.g., how the free battery capacity in the fleet of EVs changes over the day and how users can save money by charging the EVs when the electricity price is the lowest....

  9. Surface charge-specific interactions between polymer nanoparticles and ABC transporters in Caco-2 cells

    Science.gov (United States)

    Bhattacharjee, Sourav; van Opstal, Edward J.; Alink, Gerrit M.; Marcelis, Antonius T. M.; Zuilhof, Han; Rietjens, Ivonne M. C. M.

    2013-06-01

    The surface charge-dependent transport of polymeric nanoparticles (PNPs) across Caco-2 monolayers grown on transwell culture systems as an in vitro model for intestinal transport was tested. The transport of well-characterized, monodisperse, and fluorescent tri-block copolymer nanoparticles (TCNPs/size 45 nm) and polystyrene nanoparticles (PSNPs/size 50 nm), with different surface charges (positive and negative), was quantified. The positive PNPs showed a higher intracellular uptake and flux across the Caco-2 monolayers than the negative PNPs. Multidrug resistance/P-glycoprotein (MDR1/P-gp), a specific ATP-binding cassette (ABC) transporter, was found to play a major role in the cellular efflux of positive PNPs, whereas the multidrug resistance protein 1 took part in the efflux of negative PNPs from Caco-2 cells. The positive PNPs also caused an increased cellular uptake and apical to basolateral transport of the carcinogen PhIP across the Caco-2 monolayer. The flavonoid quercetin, which is known to interact with ABC transporters, promoted the intracellular uptake of different PNPs and interfered with the normal distribution patterns of PNPs in the transwell system. These results indicate that PNPs display surface charge-specific interactions with ABC transporters and can even affect the bioavailability of toxic food-borne compounds (like pro-carcinogens).

  10. Surface charge-specific interactions between polymer nanoparticles and ABC transporters in Caco-2 cells

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharjee, Sourav, E-mail: sourav.bhattacharjee@wur.nl [Wageningen University, Laboratory of Organic Chemistry (Netherlands); Opstal, Edward J. van; Alink, Gerrit M. [Wageningen University, Division of Toxicology (Netherlands); Marcelis, Antonius T. M.; Zuilhof, Han [Wageningen University, Laboratory of Organic Chemistry (Netherlands); Rietjens, Ivonne M. C. M. [Wageningen University, Division of Toxicology (Netherlands)

    2013-06-15

    The surface charge-dependent transport of polymeric nanoparticles (PNPs) across Caco-2 monolayers grown on transwell culture systems as an in vitro model for intestinal transport was tested. The transport of well-characterized, monodisperse, and fluorescent tri-block copolymer nanoparticles (TCNPs/size {approx}45 nm) and polystyrene nanoparticles (PSNPs/size {approx}50 nm), with different surface charges (positive and negative), was quantified. The positive PNPs showed a higher intracellular uptake and flux across the Caco-2 monolayers than the negative PNPs. Multidrug resistance/P-glycoprotein (MDR1/P-gp), a specific ATP-binding cassette (ABC) transporter, was found to play a major role in the cellular efflux of positive PNPs, whereas the multidrug resistance protein 1 took part in the efflux of negative PNPs from Caco-2 cells. The positive PNPs also caused an increased cellular uptake and apical to basolateral transport of the carcinogen PhIP across the Caco-2 monolayer. The flavonoid quercetin, which is known to interact with ABC transporters, promoted the intracellular uptake of different PNPs and interfered with the normal distribution patterns of PNPs in the transwell system. These results indicate that PNPs display surface charge-specific interactions with ABC transporters and can even affect the bioavailability of toxic food-borne compounds (like pro-carcinogens).

  11. Surface charge-specific interactions between polymer nanoparticles and ABC transporters in Caco-2 cells

    International Nuclear Information System (INIS)

    Bhattacharjee, Sourav; Opstal, Edward J. van; Alink, Gerrit M.; Marcelis, Antonius T. M.; Zuilhof, Han; Rietjens, Ivonne M. C. M.

    2013-01-01

    The surface charge-dependent transport of polymeric nanoparticles (PNPs) across Caco-2 monolayers grown on transwell culture systems as an in vitro model for intestinal transport was tested. The transport of well-characterized, monodisperse, and fluorescent tri-block copolymer nanoparticles (TCNPs/size ∼45 nm) and polystyrene nanoparticles (PSNPs/size ∼50 nm), with different surface charges (positive and negative), was quantified. The positive PNPs showed a higher intracellular uptake and flux across the Caco-2 monolayers than the negative PNPs. Multidrug resistance/P-glycoprotein (MDR1/P-gp), a specific ATP-binding cassette (ABC) transporter, was found to play a major role in the cellular efflux of positive PNPs, whereas the multidrug resistance protein 1 took part in the efflux of negative PNPs from Caco-2 cells. The positive PNPs also caused an increased cellular uptake and apical to basolateral transport of the carcinogen PhIP across the Caco-2 monolayer. The flavonoid quercetin, which is known to interact with ABC transporters, promoted the intracellular uptake of different PNPs and interfered with the normal distribution patterns of PNPs in the transwell system. These results indicate that PNPs display surface charge-specific interactions with ABC transporters and can even affect the bioavailability of toxic food-borne compounds (like pro-carcinogens).

  12. Bacterial resistance control on mineral surfaces of hydroxyapatite and human teeth via surface charge-driven antifouling coatings.

    Science.gov (United States)

    Venault, Antoine; Yang, Hui-Shan; Chiang, Yen-Che; Lee, Bor-Shuinn; Ruaan, Ruoh-Chyu; Chang, Yung

    2014-03-12

    This works reports a set of new functionalized polyethyleneimine (PEI) polymers, including a neutral PEGylated polymer PEI-g-PEGMA, a negatively charged polymer PEI-g-SA, and a zwitterionic polymer PEI-g-SBMA, and their use as antibiofouling coating agent for human teeth protection. Polymers were synthesized by Michael addition, XPS analysis revealed that each polymer could be efficiently coated onto hydroxyapatite, ceramic material used as a model tooth. Polymers carrying a negative net charge were more efficiently adsorbed, because of the establishment of electrostatic interactions with calcium ions. Protein adsorption tests revealed that two factors were important in the reduction of protein adsorption. Both the surface charge and the surface ability to bind and entrap water molecules had to be considered. PEI-g-SBMA, which zeta potential in PBS solution was negative, was efficient to inhibit the adsorption of BSA, a negative protein. On the other hand, it also resisted the adsorption of lysozyme, a positive protein, because zwitterionic molecules can easily entrap water and provide a very hydrophilic environment. Streptococcus mutans attachment tests performed unveiled that all modified polymers were efficient to resist this type of bacteria responsible for dental carries. Best results were also obtained with PEI-g-SBMA coating. This polymer was also shown to efficiently resist the adsorption of positively charged bacteria (Stenotrophomonas maltophilia). Tests performed on real human tooth showed that PEI-g-SBMA could inhibit up to 70% of bacteria adhesion, which constitutes a major result considering that surface of teeth is very rough, therefore physically promoting the attachment of proteins and bacteria.

  13. Aspirin degradation in surface-charged TEMPO-oxidized mesoporous crystalline nanocellulose.

    Science.gov (United States)

    Carlsson, Daniel O; Hua, Kai; Forsgren, Johan; Mihranyan, Albert

    2014-01-30

    TEMPO-mediated surface oxidation of mesoporous highly crystalline Cladophora cellulose was used to introduce negative surface charges onto cellulose nanofibrils without significantly altering other structural characteristics. This enabled the investigation of the influence of mesoporous nanocellulose surface charges on aspirin chemical stability to be conducted. The negative surface charges (carboxylate content 0.44±0.01 mmol/g) introduced on the mesoporous crystalline nanocellulose significantly accelerated aspirin degradation, compared to the starting material which had significantly less surface charge (0.06±0.01 mmol/g). This effect followed from an increased aspirin amorphisation ability in mesopores of the oxidized nanocellulose. These results highlight the importance of surface charges in formulating nanocellulose for drug delivery. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. Colloids from oppositely charged polymers: reversibility and surface activity

    NARCIS (Netherlands)

    Hofs, P.S.

    2009-01-01

    The research described in this thesis concerns the formation, solution properties, and adsorption of polyelectrolyte complexes composed of at least one diblock copolymer with a neutral and a charged block and either an oppositely charged homopolyelectrolyte or a diblock copolymer, with a neutral

  15. Predictive Surface Complexation Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  16. Modelling of an advanced charging system for electric vehicles

    Science.gov (United States)

    Hassan Jaafar, Abdul; Rahman, Ataur; Mohiuddin, A. K. M.; Rashid, Mahbubur

    2017-03-01

    Climate Change is recognized as one of the greatest environmental problem facing the World today and it has long been appreciated by governments that reducing the impact of the internal combustion (IC) engine powered motor vehicle has an important part to play in addressing this threat. In Malaysia, IC engine powered motor vehicle accounts almost 90% of the national greenhouse gas (GHG) emissions. The need to reduce the emission is paramount, as Malaysia has pledged to reduce 40% of CO2 intensity by 2020 from 2005 level by 25% of improvement in average fuel consumption. The introduction of electric vehicles (EVs) is one of the initiatives. However in terms of percentage, the electric vehicles have not been commonly used by people nowadays and one of the reasons is lack in charging infrastructure especially when cars are on the road. The aim of this study is to simulate and model an advanced charging system for the charging infrastructure of EVs/HEVs all over the nation with slow charging mode with charging current 25 A, medium charging mode with charging current 50 A and fast charging mode with charging current 100 A. The slow charging mode is proposed for residence, medium charging mode for office parking lots, and fast charging mode is called fast charging track for charging station on road. With three modes charger topology, consumers could choose a suitable mode for their car based on their need. The simulation and experiment of advanced charging system has been conducted on a scale down battery pack of nominal voltage of 3.75 V and capacity of 1020 mAh. Result shows that the battery could be charging less than 1 hour with fast charging mode. However, due to limitation of Tenaga Nasional Berhad (TNB) power grid, the maximum 50 A current is considered to be the optimized passive mode for the EV’s battery charging system. The developed advanced charger prototype performance has been compared with the simulation result and conventional charger performance, the

  17. Highly charged ions impinging on a stepped metal surface under grazing incidence

    NARCIS (Netherlands)

    Robin, A; Niemann, D; Stolterfoht, N; Heiland, W

    We report on energy loss measurements and charge state distributions for 60 keV N6+ and 75 keV N5+ ions scattered off a Pt(110)(1x2) single crystal surface. In particular, the influence of surface steps on the energy loss and the outgoing charge states is discussed. The scattering angle and the

  18. Phosphorus solubility of agricultural soils: a surface charge and phosphorus-31 NMR speciation study

    Science.gov (United States)

    We investigated ten soils from six states in United States to determine the relationship between potentiometric titration derived soil surface charge and Phosphorus-31 (P) nuclear magnetic resonance (NMR) speciation with the concentration of water-extractable P (WEP). The surface charge value at the...

  19. Effect of surface bilayer charges on the magnetic field around ionic channels

    Energy Technology Data Exchange (ETDEWEB)

    Gomes Soares, Marília Amável [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Cortez, Celia Martins, E-mail: ccortezs@ime.uerj.br [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Department of Applied Mathematics, Rio de Janeiro State University (Brazil); Oliveira Cruz, Frederico Alan de [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Department of Physics, Rural Federal University of Rio de Janeiro (Brazil); Silva, Dilson [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Department of Applied Mathematics, Rio de Janeiro State University (Brazil)

    2017-01-01

    In this work, we present a physic-mathematical model for representing the ion transport through membrane channels, in special Na{sup +} and K{sup +}-channels, and discuss the influence of surface bilayer charges on the magnetic field behavior around the ionic current. The model was composed of a set of equations, including: a nonlinear differential Poisson-Boltzmann equation which usually allows to estimate the surface potentials and electric potential profile across membrane; equations for the ionic flux through channel and the ionic current density based on Armstrong's model for Na{sup +} and K{sup +} permeability and other Physics concepts; and a magnetic field expression derived from the classical Ampère equation. Results from computational simulations using the finite element method suggest that the ionic permeability is strongly dependent of surface bilayer charges, the current density through a K{sup +}-channel is very less sensible to temperature changes than the current density through a Na{sup +}- channel, active Na{sup +}-channels do not directly interfere with the K{sup +}-channels around, and vice-versa, since the magnetic perturbation generated by an active channel is of short-range.

  20. Explaining electrostatic charging and flow of surface-modified acetaminophen powders as a function of relative humidity through surface energetics.

    Science.gov (United States)

    Jallo, Laila J; Dave, Rajesh N

    2015-07-01

    Powder flow involves particle-particle and particle-vessel contacts and separation resulting in electrostatic charging. This important phenomenon was studied for uncoated and dry-coated micronized acetaminophen (MAPAP) as a function of relative humidity. The main hypothesis is that by modifying powder surface energy via dry coating of MAPAP performed using magnetically assisted impaction coating, its charging tendency, flow can be controlled. The examination of the relationship between electrostatic charging, powder flow, and the surface energies of the powders revealed that an improvement in flow because of dry coating corresponded to a decrease in the charging of the particles. A general trend of reduction in both electrostatic charging and dispersive surface energy with dry coating and relative humidity were also observed, except that a divergent behavior was observed at higher relative humidities (≥55% RH). The uncoated powder was found to have strong electron acceptor characteristic as compared with the dry coated. The adhesion energy between the particles and the tubes used for the electrostatic charging qualitatively predicted the decreasing trend in electrostatic charging from plastic tubes to stainless steel. In summary, the surface energies of the powders and the vessel could explain the electrostatic charging behavior and charge reduction because of dry coating. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

  1. Symmetrization of mathematical model of charge transport in semiconductors

    Directory of Open Access Journals (Sweden)

    Alexander M. Blokhin

    2002-11-01

    Full Text Available A mathematical model of charge transport in semiconductors is considered. The model is a quasilinear system of differential equations. A problem of finding an additional entropy conservation law and system symmetrization are solved.

  2. Towards hot electron mediated charge exchange in hyperthermal energy ion-surface interactions

    DEFF Research Database (Denmark)

    Ray, M. P.; Lake, R. E.; Thomsen, Lasse Bjørchmar

    2010-01-01

    electrons useful for driving chemical reactions at surfaces. Using the binary collision approximation and a nonadiabatic model that takes into account the time-varying nature of the ion–surface interaction, the energy loss of the ions is reproduced. The energy loss for Na + ions incident on the devices......We have made Na + and He + ions incident on the surface of solid state tunnel junctions and measured the energy loss due to atomic displacement and electronic excitations. Each tunnel junction consists of an ultrathin film metal–oxide–semiconductor device which can be biased to create a band of hot...... shows that the primary energy loss mechanism is the atomic displacement of Au atoms in the thin film of the metal–oxide–semiconductor device. We propose that neutral particle detection of the scattered flux from a biased device could be a route to hot electron mediated charge exchange....

  3. Electrophoresis of a polarizable charged colloid with hydrophobic surface: A numerical study

    Science.gov (United States)

    Bhattacharyya, Somnath; Majee, Partha Sarathi

    2017-04-01

    We consider the electrophoresis of a charged colloid for a generalized situation in which the particle is considered to be polarizable and the surface exhibits hydrophobicity. The dielectric polarization of the particle creates a nonlinear dependence of the electrophoretic velocity on the applied electric field, and the core hydrophobicity amplifies the fluid convection in the Debye layer. Thus, a linear analysis is no longer applicable for this situation. The present analysis is based on the numerical solution of the nonlinear electrokinetic equations based on the Navier-Stokes-Nernst-Planck-Poisson equations coupled with the Laplace equation for the electric field within the dielectric particle. The hydrophobicity of the particle may influence its electric polarization by enhancing the convective transport of ions. The nonlinear effects, such as double-layer polarization and relaxation, are also influenced by the hydrophobicity of the particle surface. The present results compare well for a lower range of the applied electric field and surface charge density with the existing results for a perfectly dielectric particle with a hydrophobic surface based on the first-order perturbation analysis due to Khair and Squires [Phys. Fluids 21, 042001 (2009), 10.1063/1.3116664]. Dielectric polarization creates a reduction in particle electrophoretic velocity, and its impact is strong for a moderate range of Debye length. A quantitative measure of the nonlinear effects is demonstrated by comparing the electrophoretic velocity with an existing linear model.

  4. The charged particle accelerators subsystems modeling

    Science.gov (United States)

    Averyanov, G. P.; Kobylyatskiy, A. V.

    2017-01-01

    Presented web-based resource for information support the engineering, science and education in Electrophysics, containing web-based tools for simulation subsystems charged particle accelerators. Formulated the development motivation of Web-Environment for Virtual Electrophysical Laboratories. Analyzes the trends of designs the dynamic web-environments for supporting of scientific research and E-learning, within the framework of Open Education concept.

  5. Surface charges for gravity and electromagnetism in the first order formalism

    Science.gov (United States)

    Frodden, Ernesto; Hidalgo, Diego

    2018-02-01

    A new derivation of surface charges for 3  +  1 gravity coupled to electromagnetism is obtained. Gravity theory is written in the tetrad-connection variables. The general derivation starts from the Lagrangian, and uses the covariant symplectic formalism in the language of forms. For gauge theories, surface charges disentangle physical from gauge symmetries through the use of Noether identities and the exactness symmetry condition. The surface charges are quasilocal, explicitly coordinate independent, gauge invariant and background independent. For a black hole family solution, the surface charge conservation implies the first law of black hole mechanics. As a check, we show the first law for an electrically charged, rotating black hole with an asymptotically constant curvature (the Kerr–Newman (anti-)de Sitter family). The charges, including the would-be mass term appearing in the first law, are quasilocal. No reference to the asymptotic structure of the spacetime nor the boundary conditions is required and therefore topological terms do not play a rôle. Finally, surface charge formulae for Lovelock gravity coupled to electromagnetism are exhibited, generalizing the one derived in a recent work by Barnich et al Proc. Workshop ‘ About Various Kinds of Interactions’ in honour of Philippe Spindel (4–5 June 2015, Mons, Belgium) C15-06-04 (2016 (arXiv:1611.01777 [gr-qc])). The two different symplectic methods to define surface charges are compared and shown equivalent.

  6. Characterizing the surface charge of clay minerals with Atomic Force Microscope (AFM

    Directory of Open Access Journals (Sweden)

    Yuan Guo

    2017-05-01

    Full Text Available The engineering properties of clayey soils, including fluid permeability, erosion resistance and cohesive strength, are quite different from those of non-cohesive soils. This is mainly due to their small platy particle shape and the surrounding diffuse double layer structure. By using the Atomic Force Microscopy (AFM, the surface topography and the interaction force between the silicon dioxide tip and the kaolinite/montmorillonite clay minerals have been measured in the 1.0 mM NaCl solution at neutral pH. From this, the surface potential of the clay minerals is determined by mathematical regression analyses using the DLVO model. The length/thickness ratio of kaolinite and montmorillonite particles measured ranges from 8.0 to 15.0. The surface potential and surface charge density vary with particles. The average surface potential of montmorillonite is −62.8 ± 10.6 mV, and the average surface potential of kaolinite is −40.9 ± 15.5 mV. The measured results help to understand the clay sediment interaction, and will be used to develop interparticle force model to simulate sediment transport during erosion process.

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

    International Nuclear Information System (INIS)

    Dargahi, Mahdi; Konkov, Evgeny; Omanovic, Sasha

    2015-01-01

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

  8. InN/GaN quantum dot superlattices: Charge-carrier states and surface electronic structure

    Science.gov (United States)

    Kanouni, F.; Brezini, A.; Djenane, M.; Zou, Q.

    2018-03-01

    We have theoretically investigated the electron energy spectra and surface states energy in the three dimensionally ordered quantum dot superlattices (QDSLs) made of InN and GaN semiconductors. The QDSL is assumed in this model to be a matrix of GaN containing cubic dots of InN of the same size and uniformly distributed. For the miniband’s structure calculation, the resolution of the effective mass Schrödinger equation is done by decoupling it in the three directions within the framework of Kronig-Penney model. We found that the electrons minibands in infinite ODSLs are clearly different from those in the conventional quantum-well superlattices. The electrons localization and charge-carrier states are very dependent on the quasicrystallographic directions, the size and the shape of the dots which play a role of the artificial atoms in such QD supracrystal. The energy spectrum of the electron states localized at the surface of InN/GaN QDSL is represented by Kronig-Penney like-model, calculated via direct matching procedure. The calculation results show that the substrate breaks symmetrical shape of QDSL on which some localized electronic surface states can be produced in minigap regions. Furthermore, we have noticed that the surface states degeneracy is achieved in like very thin bands located in the minigaps, identified by different quantum numbers nx, ny, nz. Moreover, the surface energy bands split due to the reduction of the symmetry of the QDSL in z-direction.

  9. On the physics of both surface overcharging and charge reversal at heterophase interfaces.

    Science.gov (United States)

    Wang, Zhi-Yong; Zhang, Pengli; Ma, Zengwei

    2018-02-07

    The conventional paradigm for characterizing surface overcharging and charge reversal is based on the so-called Stern layer, in which surface dissociation reaction and specific chemical adsorption are assumed to take place. In this article, a series of Monte Carlo simulations have been applied to obtain useful insights into the underlying physics responsible for these two kinds of anomalous phenomena at the interface of two dielectrics, with special emphasis on the case of divalent counterions that are more relevant in natural and biological environments. At a weakly charged surface, it is found that independent of the type of surface charge distribution and the dielectric response of the solution, the overcharging event is universally driven by the ion size-asymmetric effect. Exceptionally, the overcharging still persists when the surface is highly charged but is only restricted to the case of discrete surface charge in a relatively low dielectric medium. As compared to the adsorption onto the homogeneously smeared charge surface that has the same average affinity for counterions, on the other hand, charge reversal under the action of a dielectric response can be substantially enhanced in the discrete surface charge representation due to strong association of counterions with interfacial groups, and the degree of enhancement depends in a nontrivial way on the reduction of the medium dielectric constant and the steric effects of finite ion size. Rather interestingly, the charge reversal is of high relevance to the overcharging of interfaces because the overwhelming interfacial association forces the coions closer to the surface due to their smaller size than the counterions. Upon the addition of a monovalent salt to the solution, the interfacial association with divalent counterions makes surface overcharging and charge reversal widely unaffected, in contrast to the prevailing notion that screening of surface charge of a homogeneous nature is determined by the

  10. Algebra of charges in the supersymmetric nonlinear sigma model

    Energy Technology Data Exchange (ETDEWEB)

    Barcelos-Neto, J.; Das, A.; Maharana, J.

    1986-03-01

    We examine the algebra of the nonlocal charges in the supersymmetric nonlinear sigma model and show that they satisfy a nonlinear algebra at the tree-level. We also discuss other interesting questions like the transformation of these charges under a supersymmetry transformation and speculate that this algebra possibly continues to hold in the full quantum theory. (orig.).

  11. Luminescent systems based on the isolation of conjugated PI systems and edge charge compensation with polar molecules on a charged nanostructured surface

    Science.gov (United States)

    Ivanov, Ilia N.; Puretzky, Alexander A.; Zhao, Bin; Geohegan, David B.; Styers-Barnett, David J.; Hu, Hui

    2014-07-15

    A photoluminescent or electroluminescent system and method of making a non-luminescent nanostructured material into such a luminescent system is presented. The method of preparing the luminescent system, generally, comprises the steps of modifying the surface of a nanostructured material to create isolated regions to act as luminescent centers and to create a charge imbalance on the surface; applying more than one polar molecule to the charged surface of the nanostructured material; and orienting the polar molecules to compensate for the charge imbalance on the surface of the nanostructured material. The compensation of the surface charge imbalance by the polar molecules allows the isolated regions to exhibit luminescence.

  12. The charged particle accelerators subsystems modeling

    International Nuclear Information System (INIS)

    Averyanov, G P; Kobylyatskiy, A V

    2017-01-01

    Presented web-based resource for information support the engineering, science and education in Electrophysics, containing web-based tools for simulation subsystems charged particle accelerators. Formulated the development motivation of Web-Environment for Virtual Electrophysical Laboratories. Analyzes the trends of designs the dynamic web-environments for supporting of scientific research and E-learning, within the framework of Open Education concept. (paper)

  13. Electrochemical model based charge optimization for lithium-ion batteries

    Science.gov (United States)

    Pramanik, Sourav; Anwar, Sohel

    2016-05-01

    In this paper, we propose the design of a novel optimal strategy for charging the lithium-ion battery based on electrochemical battery model that is aimed at improved performance. A performance index that aims at minimizing the charging effort along with a minimum deviation from the rated maximum thresholds for cell temperature and charging current has been defined. The method proposed in this paper aims at achieving a faster charging rate while maintaining safe limits for various battery parameters. Safe operation of the battery is achieved by including the battery bulk temperature as a control component in the performance index which is of critical importance for electric vehicles. Another important aspect of the performance objective proposed here is the efficiency of the algorithm that would allow higher charging rates without compromising the internal electrochemical kinetics of the battery which would prevent abusive conditions, thereby improving the long term durability. A more realistic model, based on battery electro-chemistry has been used for the design of the optimal algorithm as opposed to the conventional equivalent circuit models. To solve the optimization problem, Pontryagins principle has been used which is very effective for constrained optimization problems with both state and input constraints. Simulation results show that the proposed optimal charging algorithm is capable of shortening the charging time of a lithium ion cell while maintaining the temperature constraint when compared with the standard constant current charging. The designed method also maintains the internal states within limits that can avoid abusive operating conditions.

  14. Model Predictive Control-Based Fast Charging for Vehicular Batteries

    Directory of Open Access Journals (Sweden)

    Zhibin Song

    2011-08-01

    Full Text Available Battery fast charging is one of the most significant and difficult techniques affecting the commercialization of electric vehicles (EVs. In this paper, we propose a fast charge framework based on model predictive control, with the aim of simultaneously reducing the charge duration, which represents the out-of-service time of vehicles, and the increase in temperature, which represents safety and energy efficiency during the charge process. The RC model is employed to predict the future State of Charge (SOC. A single mode lumped-parameter thermal model and a neural network trained by real experimental data are also applied to predict the future temperature in simulations and experiments respectively. A genetic algorithm is then applied to find the best charge sequence under a specified fitness function, which consists of two objectives: minimizing the charging duration and minimizing the increase in temperature. Both simulation and experiment demonstrate that the Pareto front of the proposed method dominates that of the most popular constant current constant voltage (CCCV charge method.

  15. 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.

  16. Effect of surface charge on the cellular uptake of fluorescent magnetic nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Kralj, Slavko, E-mail: slavko.kralj@ijs.si [Jozef Stefan Institute, Department for Materials Synthesis (Slovenia); Rojnik, Matija [University of Ljubljana, Faculty of Pharmacy (Slovenia); Romih, Rok [University of Ljubljana, Faculty of Medicine, Institute of Cell Biology (Slovenia); Jagodic, Marko [Institute of Mathematics, Physics and Mechanics (Slovenia); Kos, Janko [University of Ljubljana, Faculty of Pharmacy (Slovenia); Makovec, Darko [Jozef Stefan Institute, Department for Materials Synthesis (Slovenia)

    2012-10-15

    We report on the nanoparticle uptake into MCF10A neoT and PC-3 cells using flow cytometry, confocal microscopy, SQUID magnetometry, and transmission electron microscopy. The aim was to evaluate the influence of the nanoparticles' surface charge on the uptake efficiency. The surface of the superparamagnetic, silica-coated, maghemite nanoparticles was modified using amino functionalization for the positive surface charge (CNPs), and carboxyl functionalization for the negative surface charge (ANPs). The CNPs and ANPs exhibited no significant cytotoxicity in concentrations up to 500 {mu}g/cm{sup 3} in 24 h. The CNPs, bound to a plasma membrane, were intensely phagocytosed, while the ANPs entered cells through fluid-phase endocytosis in a lower internalization degree. The ANPs and CNPs were shown to be co-localized with a specific lysosomal marker, thus confirming their presence in lysosomes. We showed that tailoring the surface charge of the nanoparticles has a great impact on their internalization.

  17. Effect of surface charge on the cellular uptake of fluorescent magnetic nanoparticles

    Science.gov (United States)

    Kralj, Slavko; Rojnik, Matija; Romih, Rok; Jagodič, Marko; Kos, Janko; Makovec, Darko

    2012-10-01

    We report on the nanoparticle uptake into MCF10A neoT and PC-3 cells using flow cytometry, confocal microscopy, SQUID magnetometry, and transmission electron microscopy. The aim was to evaluate the influence of the nanoparticles' surface charge on the uptake efficiency. The surface of the superparamagnetic, silica-coated, maghemite nanoparticles was modified using amino functionalization for the positive surface charge (CNPs), and carboxyl functionalization for the negative surface charge (ANPs). The CNPs and ANPs exhibited no significant cytotoxicity in concentrations up to 500 μg/cm3 in 24 h. The CNPs, bound to a plasma membrane, were intensely phagocytosed, while the ANPs entered cells through fluid-phase endocytosis in a lower internalization degree. The ANPs and CNPs were shown to be co-localized with a specific lysosomal marker, thus confirming their presence in lysosomes. We showed that tailoring the surface charge of the nanoparticles has a great impact on their internalization.

  18. Charge Retention by Monodisperse Gold Clusters on Surfaces Prepared Using Soft Landing of Mass Selected Ions

    Science.gov (United States)

    Johnson, Grant; Priest, Thomas; Laskin, Julia

    2012-02-01

    Monodisperse gold clusters have been prepared on surfaces in different charge states through soft landing of mass-selected ions. Gold clusters were synthesized in methanol solution by reduction of a gold precursor with a weak reducing agent in the presence of a diphosphine capping ligand. Electrospray ionization was used to introduce the clusters into the gas-phase and mass-selection was employed to isolate a single ionic cluster species which was delivered to surfaces at well controlled kinetic energies. Using in-situ time of flight secondary ion mass spectrometry (SIMS) it is demonstrated that the cluster retains its 3+ charge state when soft landed onto the surface of a fluorinated self assembled monolayer on gold. In contrast, when deposited onto carboxylic acid terminated and conventional alkyl thiol surfaces on gold the clusters exhibit larger relative abundances of the 2+ and 1+ charge states, respectively. The kinetics of charge reduction on the surface have been investigated using in-situ Fourier Transform Ion Cyclotron Resonance SIMS. It is shown that an extremely slow interfacial charge reduction occurs on the fluorinated monolayer surface while an almost instantaneous neutralization takes place on the surface of the alkyl thiol monolayer. Our results demonstrate that the size and charge state of small gold clusters on surfaces, both of which exert a dramatic influence on their chemical and physical properties, may be tuned through soft landing of mass-selected ions onto selected substrates.

  19. Strong coupling electrostatics for randomly charged surfaces: antifragility and effective interactions.

    Science.gov (United States)

    Ghodrat, Malihe; Naji, Ali; Komaie-Moghaddam, Haniyeh; Podgornik, Rudolf

    2015-05-07

    We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile multivalent counterions and when it consists of an asymmetric ionic mixture containing multivalent and monovalent (salt) ions in equilibrium with an aqueous bulk reservoir. We analyze the consequences that follow from the interplay between surface charge disorder, dielectric and salt image effects, and the strong electrostatic coupling that results from multivalent counterions on the distribution of these ions and the effective interaction pressure they mediate between the surfaces. In a dielectrically homogeneous system, we show that the multivalent counterions are attracted towards the surfaces with a singular, disorder-induced potential that diverges logarithmically on approach to the surfaces, creating a singular but integrable counterion density profile that exhibits an algebraic divergence at the surfaces with an exponent that depends on the surface charge (disorder) variance. This effect drives the system towards a state of lower thermal 'disorder', one that can be described by a renormalized temperature, exhibiting thus a remarkable antifragility. In the presence of an interfacial dielectric discontinuity, the singular behavior of counterion density at the surfaces is removed but multivalent counterions are still accumulated much more strongly close to randomly charged surfaces as compared with uniformly charged ones. The interaction pressure acting on the surfaces displays in general a highly non-monotonic behavior as a function of the inter-surface separation with a prominent regime of attraction at small to intermediate separations. This attraction is caused directly by the combined effects from charge disorder and strong coupling electrostatics of multivalent counterions, which dominate the surface-surface repulsion due to

  20. Analytic Models for Sunlight Charging of a Rapidly Spinning Satellite

    National Research Council Canada - National Science Library

    Tautz, Maurice

    2003-01-01

    ... photoelectrons can be blocked by local potential barriers. In this report, we discuss two analytic models for sunlight charging of a rapidly spinning spherical satellite, both of which are based on blocked photoelectron currents...

  1. Electro-magnetic waves within a model for charged solitons

    International Nuclear Information System (INIS)

    Borisyuk, Dmitry; Faber, Manfried; Kobushkin, Alexander

    2007-01-01

    We analyse the model of topological fermions (MTF), where charged fermions are treated as soliton solutions of the field equations. In the region far from the sources we find plane waves solutions with the properties of electro-magnetic waves

  2. 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.

  3. Cryogenic germanium detectors for dark matter search: Surface events rejection by charge measurements

    International Nuclear Information System (INIS)

    Broniatowski, A.; Censier, B.; Juillard, A.; Berge, L.

    2006-01-01

    Test experiments have been performed on a Ge detector of the Edelweiss collaboration, combining time-resolved acquisition of the ionization signals with heat measurements. Pulse-shape analysis of the charge signals demonstrates the capability to reject surface events of poor charge collection with energies larger than 50 keV in ionization

  4. An Improved MUSIC Model for Gibbsite Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, Scott C.; Bickmore, Barry R.; Tadanier, Christopher J.; Rosso, Kevin M.

    2004-06-01

    Here we use gibbsite as a model system with which to test a recently published, bond-valence method for predicting intrinsic pKa values for surface functional groups on oxides. At issue is whether the method is adequate when valence parameters for the functional groups are derived from ab initio structure optimization of surfaces terminated by vacuum. If not, ab initio molecular dynamics (AIMD) simulations of solvated surfaces (which are much more computationally expensive) will have to be used. To do this, we had to evaluate extant gibbsite potentiometric titration data that where some estimate of edge and basal surface area was available. Applying BET and recently developed atomic force microscopy methods, we found that most of these data sets were flawed, in that their surface area estimates were probably wrong. Similarly, there may have been problems with many of the titration procedures. However, one data set was adequate on both counts, and we applied our method of surface pKa int prediction to fitting a MUSIC model to this data with considerable success—several features of the titration data were predicted well. However, the model fit was certainly not perfect, and we experienced some difficulties optimizing highly charged, vacuum-terminated surfaces. Therefore, we conclude that we probably need to do AIMD simulations of solvated surfaces to adequately predict intrinsic pKa values for surface functional groups.

  5. Methodology for assessing electric vehicle charging infrastructure business models

    International Nuclear Information System (INIS)

    Madina, Carlos; Zamora, Inmaculada; Zabala, Eduardo

    2016-01-01

    The analysis of economic implications of innovative business models in networked environments, as electro-mobility is, requires a global approach to ensure that all the involved actors obtain a benefit. Although electric vehicles (EVs) provide benefits for the society as a whole, there are a number of hurdles for their widespread adoption, mainly the high investment cost for the EV and for the infrastructure. Therefore, a sound business model must be built up for charging service operators, which allows them to recover their costs while, at the same time, offer EV users a charging price which makes electro-mobility comparable to internal combustion engine vehicles. For that purpose, three scenarios are defined, which present different EV charging alternatives, in terms of charging power and charging station ownership and accessibility. A case study is presented for each scenario and the required charging station usage to have a profitable business model is calculated. We demonstrate that private home charging is likely to be the preferred option for EV users who can charge at home, as it offers a lower total cost of ownership under certain conditions, even today. On the contrary, finding a profitable business case for fast charging requires more intensive infrastructure usage. - Highlights: • Ecosystem is a network of actors who collaborate to create a positive business case. • Electro-mobility (electricity-powered road vehicles and ICT) is a complex ecosystem. • Methodological analysis to ensure that all actors benefit from electro-mobility. • Economic analysis of charging infrastructure deployment linked to its usage. • Comparison of EV ownership cost vs. ICE for vehicle users.

  6. Dirac spin-orbit torques and charge pumping at the surface of topological insulators

    KAUST Repository

    Ndiaye, Papa Birame

    2017-07-07

    We address the nature of spin-orbit torques at the magnetic surfaces of topological insulators using the linear-response theory. We find that the so-called Dirac torques in such systems possess a different symmetry compared to their Rashba counterpart, as well as a high anisotropy as a function of the magnetization direction. In particular, the damping torque vanishes when the magnetization lies in the plane of the topological-insulator surface. We also show that the Onsager reciprocal of the spin-orbit torque, the charge pumping, induces an enhanced anisotropic damping. Via a macrospin model, we numerically demonstrate that these features have important consequences in terms of magnetization switching.

  7. Parallel tempering Monte Carlo simulations of lysozyme orientation on charged surfaces

    Science.gov (United States)

    Xie, Yun; Zhou, Jian; Jiang, Shaoyi

    2010-02-01

    In this work, the parallel tempering Monte Carlo (PTMC) algorithm is applied to accurately and efficiently identify the global-minimum-energy orientation of a protein adsorbed on a surface in a single simulation. When applying the PTMC method to simulate lysozyme orientation on charged surfaces, it is found that lysozyme could easily be adsorbed on negatively charged surfaces with "side-on" and "back-on" orientations. When driven by dominant electrostatic interactions, lysozyme tends to be adsorbed on negatively charged surfaces with the side-on orientation for which the active site of lysozyme faces sideways. The side-on orientation agrees well with the experimental results where the adsorbed orientation of lysozyme is determined by electrostatic interactions. As the contribution from van der Waals interactions gradually dominates, the back-on orientation becomes the preferred one. For this orientation, the active site of lysozyme faces outward, which conforms to the experimental results where the orientation of adsorbed lysozyme is co-determined by electrostatic interactions and van der Waals interactions. It is also found that despite of its net positive charge, lysozyme could be adsorbed on positively charged surfaces with both "end-on" and back-on orientations owing to the nonuniform charge distribution over lysozyme surface and the screening effect from ions in solution. The PTMC simulation method provides a way to determine the preferred orientation of proteins on surfaces for biosensor and biomaterial applications.

  8. Advanced portrayal of SMIL coating by allying CZE performance with in-capillary topographic and charge-related surface characterization

    Energy Technology Data Exchange (ETDEWEB)

    Stock, Lorenz G. [Division of Chemistry and Bioanalytics, University Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg (Austria); Christian Doppler Laboratory for Innovative Tools for the Characterization of Biosimilars, Hellbrunnerstrasse 34, 5020 Salzburg (Austria); Leitner, Michael; Traxler, Lukas [Institute of Biophysics, Johannes Kepler University Linz, Gruberstrasse 40, 4020 Linz (Austria); Bonazza, Klaus [Institute of Chemical Technologies and Analytics, Vienna University of Technology, Getreidemarkt 9/164, 1060 Vienna (Austria); Leclercq, Laurent; Cottet, Hervé [Institut des Biomolécules Max Mousseron (IBMM), UMR 5247, CNRS, Université de Montpellier, Ecole Nationale Supérieure de Chimie de Montpellier, Place Eugène Bataillon, CC 1706, 34095 Montpellier (France); Friedbacher, Gernot [Institute of Chemical Technologies and Analytics, Vienna University of Technology, Getreidemarkt 9/164, 1060 Vienna (Austria); Ebner, Andreas [Institute of Biophysics, Johannes Kepler University Linz, Gruberstrasse 40, 4020 Linz (Austria); Stutz, Hanno, E-mail: hanno.stutz@sbg.ac.at [Division of Chemistry and Bioanalytics, University Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg (Austria); Christian Doppler Laboratory for Innovative Tools for the Characterization of Biosimilars, Hellbrunnerstrasse 34, 5020 Salzburg (Austria)

    2017-01-25

    A successive multiple ionic polymer layer (SMIL) coating composed of four layers improved the capillary electrophoretic separation of a recombinant major birch pollen allergen and closely related variants when poly(acrylamide-co-2-acrylamido-2-methyl-1-propansulfonate) (55% PAMAMPS) replaced dextran sulfate as terminal SMIL layer. 55% PAMAMPS decelerated the electroosmotic flow (EOF) due to its lower charge density. Atomic force microscopy (AFM) was used to investigate SMIL properties directly on the inner capillary surface and to relate them to EOF measurements and results of associated CZE separations of a mixture of model proteins and peptides that were performed in the same capillary. For the first time, AFM-based biosensing topography and recognition imaging mode (TREC) under liquid conditions was applied for a sequential characterization of the inner surface of a SMIL coated capillary after selected treatments including pristine SMIL, SMIL after contact with the model mixture, after alkaline rinsing, and the replenishment of the terminal polyelectrolyte layer. A cantilever with tip-tethered avidin was used to determine the charge homogeneity of the SMIL surface in the TREC mode. SMIL coated rectangular capillaries with 100 μm internal diameter assured accessibility of the inner surface for this cantilever type. Observed changes in CZE performance and EOF mobility during capillary treatment were also reflected by alterations in surface roughness and charge distribution of the SMIL coating. A renewal of the terminal SMIL layer restored the original surface properties of SMIL and the separation performance. The alliance of the novel TREC approach and CZE results allows for an improved understanding and a comprehensive insight in effects occurring on capillary coatings. - Highlights: • SMIL coating with a terminal layer of reduced charge density improves CZE separation. • Capillaries with rectangular diameter allow for in-capillary TREC-AFM measurement.

  9. Characterization of the surface charge distribution on kaolinite particles using high resolution atomic force microscopy

    NARCIS (Netherlands)

    Kumar, Naveen; Zhao, Cunlu; Klaassen, Aram Harold; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther; Sîretanu, Igor

    2016-01-01

    Most solid surfaces, in particular clay minerals and rock surfaces, acquire a surface charge upon exposure to an aqueous environment due to adsorption and/or desorption of ionic species. Macroscopic techniques such as titration and electrokinetic measurements are commonly used to determine the

  10. LEO Orbit Surface Charging and Its Relationship to Environment, Vehicle Geometry, and Ionospheric Conditions

    National Research Council Canada - National Science Library

    Fennell, Joseph F; Anderson, Phillip C

    2008-01-01

    .... Such surfaces can be both in shadow and in the satellite wake at the same time, which enhances the chances of charging in the dusk to pre-noon sector of the auroral oval, depending on plasma density...

  11. Influence of nanopore surface charge and magnesium ion on polyadenosine translocation.

    Science.gov (United States)

    Lepoitevin, Mathilde; Coulon, Pierre Eugène; Bechelany, Mikhael; Cambedouzou, Julien; Janot, Jean-Marc; Balme, Sebastien

    2015-04-10

    We investigate the influence of a nanopore surface state and the addition of Mg(2+) on poly-adenosine translocation. To do so, two kinds of nanopores with a low aspect ratio (diameter ∼3-5 nm, length 30 nm) were tailored: the first one with a negative charge surface and the second one uncharged. It was shown that the velocity and the energy barrier strongly depend on the nanopore surface. Typically if the nanopore and polyA exhibit a similar charge, the macromolecule velocity increases and its global energy barrier of entrance in the nanopore decreases, as opposed to the non-charged nanopore. Moreover, the addition of a divalent chelating cation induces an increase of energy barrier of entrance, as expected. However, for a negative nanopore, this effect is counterbalanced by the inversion of the surface charge induced by the adsorption of divalent cations.

  12. Modeling conoid surfaces

    OpenAIRE

    Velimirović Ljubica S.; Stanković Mića S.; Radivojević Grozdana

    2002-01-01

    In tins paper we consider conoid surfaces as frequently used surfaces in building techniques, mainly as daring roof structures. Different types of conoids are presented using the programme package Mathematica. We describe the generation of conoids and by means of parametric representation we get their graphics. The geometric approach offers a wide range of possibilities in the research of complicated spatial surface systems.

  13. Estimating and modeling charge transfer from the SAPT induction energy.

    Science.gov (United States)

    Deng, Shi; Wang, Qiantao; Ren, Pengyu

    2017-10-05

    Recent studies using quantum mechanics energy decomposition methods, for example, SAPT and ALMO, have revealed that the charge transfer energy may play an important role in short ranged inter-molecular interactions, and have a different distance dependence comparing with the polarization energy. However, the charge transfer energy component has been ignored in most current polarizable or non-polarizable force fields. In this work, first, we proposed an empirical decomposition of SAPT induction energy into charge transfer and polarization energy that mimics the regularized SAPT method (ED-SAPT). This empirical decomposition is free of the divergence issue, hence providing a good reference for force field development. Then, we further extended this concept in the context of AMOEBA polarizable force field, proposed a consistent approach to treat the charge transfer phenomenon. Current results show a promising application of this charge transfer model in future force field development. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. A study of charge transfer kinetics in dye-sensitized surface conductivity solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Friedrich, Dennis

    2011-05-15

    The efficiency of the quasi-solid-state dye-sensitized solar cell developed by Junghaenel and Tributsch, the so-called Nano Surface Conductivity Solar Cell (NSCSC), was improved from 2% to 3.5% introducing a compact TiO{sub 2} underlayer, modifying the surface of the mesoporous TiO{sub 2} electrode, optimizing the deposition process of the electrolyte film, and replacing the platinum counter electrode by a carbon layer. Space-resolved photocurrent images revealed the importance of a homogeneous distribution of the electrolyte film. An uneven dispersion led to localized areas of high and low photocurrents, whereas the latter were attributed to an insufficient concentration of the redox couple. Impedance spectroscopy was performed on cells containing different concentrations of the redox couple. By modeling the spectra using an equivalent circuit with a transmission line of resistive and capacitive elements, the characteristic parameters of electron transport in the TiO{sub 2}, such as diffusion length and electron lifetime were obtained. The measurements indicated that the transport of the positive charge to the counter electrode is the main process limiting the efficiency of the cells. Excess charge carrier decay in functioning devices was analyzed by contactless transient photoconductance measurements in the microwave frequency range (TRMC). The lifetime of the photogenerated charge carriers was observed to decrease with increasing applied potential, reaching its maximum close to the opencircuit potential of the cell, where the photocurrent density was minimal, i.e. the potential dependent decay observed was limited by the injection of electrons into the front contact. The functioning of this NSCSC indicated that the transport of the positive charge occurs by solid-state diffusion at the surface of the TiO{sub 2} particles. TRMC measurements on subset devices in the form of sensitized TiO{sub 2} layers revealed charge carrier kinetics strongly dependent on the

  15. Enterococcus faecalis strains show culture heterogeneity in cell surface charge

    NARCIS (Netherlands)

    van Merode, Annet; van der Mei, HC; Busscher, HJ; Waar, K; Krom, BP

    Adhesion of micro-organisms to biotic and abiotic surfaces is an important virulence factor and involves different types of interactions. Enterococcus faecalis, a human commensal and an important opportunistic pathogen, has the ability to adhere to surfaces. Biliary stents frequently become clogged

  16. Unipolar charging of nanoparticles by the Surface-discharge Microplasma Aerosol Charger (SMAC)

    Science.gov (United States)

    Kwon, Soon-Bark; Sakurai, Hiromu; Seto, Takafumi

    2007-08-01

    In this paper, we report the development of a novel unipolar charger for nanoparticles, a system that achieves low particle loss and high charging efficiency without the use of sheath air. The efficient unipolar charging of the system is realized mainly by the surface-discharge microplasma unit, a device previously applied with good success to the neutralization or charging of submicron particles [Kwon et al., 2005, Aerosol Sci. Technol., 39, 987-1001; 2006, J. Aerosol Sci., 37, 483-499]. The unipolar charger generates unipolar ions using the surface discharge of a single electrode with a DC pulse supply. This marks an advance from our previous method of generating bipolar ions with the use of dual electrodes in earlier studies. We evaluated the efficiency of the penetration (or loss) and charging of nanoparticles in the size range of 3-15 nm, then compared the charging efficiencies measured with those predicted by diffusion charging theory. More than 90% of inlet nanoparticles penetrated the charger (less than 10% of the particle were lost) without the use of sheath air. Other chargers have only realized this high penetration efficiency by relying on sheath air flow. Moreover, the measured charging efficiencies agreed well with those predicted by diffusion charging theory and were somewhat higher and more size-dependent than the charging efficiencies of other nanoparticle chargers.

  17. Unipolar charging of nanoparticles by the Surface-discharge Microplasma Aerosol Charger (SMAC)

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Soon-Bark [Korea Railroad Research Institute, Environment and Fire Control Research Team (Korea, Republic of); Sakurai, Hiromu [National Institute of Advanced Industrial Science and Technology, National Metrology Institute of Japan (Japan); Seto, Takafumi [National Institute of Advanced Industrial Science and Technology, Advanced Manufacturing Research Institute (Japan)], E-mail: t.seto@aist.go.jp

    2007-08-15

    In this paper, we report the development of a novel unipolar charger for nanoparticles, a system that achieves low particle loss and high charging efficiency without the use of sheath air. The efficient unipolar charging of the system is realized mainly by the surface-discharge microplasma unit, a device previously applied with good success to the neutralization or charging of submicron particles [Kwon et al., 2005, Aerosol Sci. Technol., 39, 987-1001; 2006, J. Aerosol Sci., 37, 483-499]. The unipolar charger generates unipolar ions using the surface discharge of a single electrode with a DC pulse supply. This marks an advance from our previous method of generating bipolar ions with the use of dual electrodes in earlier studies. We evaluated the efficiency of the penetration (or loss) and charging of nanoparticles in the size range of 3-15 nm, then compared the charging efficiencies measured with those predicted by diffusion charging theory. More than 90% of inlet nanoparticles penetrated the charger (less than 10% of the particle were lost) without the use of sheath air. Other chargers have only realized this high penetration efficiency by relying on sheath air flow. Moreover, the measured charging efficiencies agreed well with those predicted by diffusion charging theory and were somewhat higher and more size-dependent than the charging efficiencies of other nanoparticle chargers.

  18. Unipolar charging of nanoparticles by the Surface-discharge Microplasma Aerosol Charger (SMAC)

    International Nuclear Information System (INIS)

    Kwon, Soon-Bark; Sakurai, Hiromu; Seto, Takafumi

    2007-01-01

    In this paper, we report the development of a novel unipolar charger for nanoparticles, a system that achieves low particle loss and high charging efficiency without the use of sheath air. The efficient unipolar charging of the system is realized mainly by the surface-discharge microplasma unit, a device previously applied with good success to the neutralization or charging of submicron particles [Kwon et al., 2005, Aerosol Sci. Technol., 39, 987-1001; 2006, J. Aerosol Sci., 37, 483-499]. The unipolar charger generates unipolar ions using the surface discharge of a single electrode with a DC pulse supply. This marks an advance from our previous method of generating bipolar ions with the use of dual electrodes in earlier studies. We evaluated the efficiency of the penetration (or loss) and charging of nanoparticles in the size range of 3-15 nm, then compared the charging efficiencies measured with those predicted by diffusion charging theory. More than 90% of inlet nanoparticles penetrated the charger (less than 10% of the particle were lost) without the use of sheath air. Other chargers have only realized this high penetration efficiency by relying on sheath air flow. Moreover, the measured charging efficiencies agreed well with those predicted by diffusion charging theory and were somewhat higher and more size-dependent than the charging efficiencies of other nanoparticle chargers

  19. Energy dissipation of highly charged ions interacting with solid surfaces; Energieeintrag langsamer hochgeladener Ionen in Festkoerperoberflaechen

    Energy Technology Data Exchange (ETDEWEB)

    Kost, D.

    2006-07-01

    Motivated by the incomplete scientific description of the relaxation of highly charged ions in front of solid surfaces and their energy balance, this thesis describes an advanced complementary study of determining deposited fractions and re-emitted fractions of the potential energy of highly charged ions. On one side, a calorimetric measurement setup is used to determine the retained potential energy and on the other side, energy resolved electron spectroscopy is used for measuring the reemitted energy due to secondary electron emission. In order to study the mechanism of energy retention in detail, materials with different electronic structures are investigated: Cu, n-Si, p-Si and SiO{sub 2}. In the case of calorimetry, a linear relationship between the deposited potential energy and the inner potential energy of the ions was determined. The total potential energy which stays in the solid remains almost constant at about (80 {+-} 10) %. Comparing the results of the Cu, n-Si and p-Si targets, no significant difference could be shown. Therefore we conclude that the difference in energy deposition between copper, n-doped Si and p-doped Si is below 10 %, which is significantly lower than using SiO{sub 2} targets. For this purpose, electron spectroscopy provides a complementary result. For Cu and Si surfaces, an almost linear increase of the re-emitted energy with increasing potential energy of the ion up to Ar{sup 7+} was also observed. The ratio of the re-emitted energy is about (10 {+-} 5) % of the total potential energy of the incoming ion, almost independent of the ion charge state. In contrast, an almost vanishing electron emission was observed for SiO{sub 2} and for charge states below q=7. For Ar{sup 8+} and Ar{sup 9+}, the electron emission increased due to the contribution of the projectile LMM Auger electrons and the re-emitted energy amounts up to 20 % for Cu and Si and around 10 % for SiO{sub 2}. These results are in good agreement with the calorimetric

  20. Behaviour of total surface charge in SiO2-Si system under short-pulsed ultraviolet irradiation cycles characterised by surface photo voltage technique

    International Nuclear Information System (INIS)

    Kang, Ban-Hong; Lee, Wah-Pheng; Yow, Ho-Kwang; Tou, Teck-Yong

    2009-01-01

    Effects of time-accumulated ultraviolet (UV) irradiation and surface treatment on thermally oxidized p-type silicon wafers were investigated by using the surface photo voltage (SPV) technique via the direct measurement of the total surface charge, Q SC . The rise and fall times of Q sc curves, as a function of accumulated UV irradiation, depended on the thermal oxide thickness. A simple model was proposed to explain the time-varying characteristics of Q sc based on the UV-induced bond breaking of SiOH and SiH, and photoemission of bulk electrons to wafer surface where O 2 - charges were formed. While these mechanisms resulted in charge variations and hence in Q sc , these could be removed by rinsing the silicon wafers in de-ionized water followed by spin-dry or blow-dry by an ionizer fan. Empirical parameters were used in the model simulations and curve-fitting of Q SC . The simulated results suggested that initial changes in the characteristic behaviour of Q sc were mainly due to the net changes in the positive and negative charges, but subsequently were dominated by the accumulation of O 2 - during the UV irradiation.

  1. Discrete Element Modeling (DEM) of Triboelectrically Charged Particles: Revised Experiments

    Science.gov (United States)

    Hogue, Michael D.; Calle, Carlos I.; Curry, D. R.; Weitzman, P. S.

    2008-01-01

    In a previous work, the addition of basic screened Coulombic electrostatic forces to an existing commercial discrete element modeling (DEM) software was reported. Triboelectric experiments were performed to charge glass spheres rolling on inclined planes of various materials. Charge generation constants and the Q/m ratios for the test materials were calculated from the experimental data and compared to the simulation output of the DEM software. In this paper, we will discuss new values of the charge generation constants calculated from improved experimental procedures and data. Also, planned work to include dielectrophoretic, Van der Waals forces, and advanced mechanical forces into the software will be discussed.

  2. Proton migration along the membrane surface in the absence of charged or titratable groups

    International Nuclear Information System (INIS)

    Springer, A.

    2011-01-01

    Proton diffusion along membrane surfaces is thought to be essential for many cellular processes such as energy transduction. For example, proton diffusion along membrane surfaces is considered to be the dominant mechanism of proton exchange between membrane sites of high and low proton concentrations. For the investigation of this mechanism, kinetic experiments on proton diffusion are evaluated to determine the ability of lipid membranes to retain protons on their surfaces. Experiments on different lipid bilayer membranes (DPhPC, DPhPE and GMO) are performed under the influence of two types of mobile buffer molecules (Capso, NH4CL). During these experiments the surface diffusion of photolytically released protons is visualized in terms of fluorescence changes of a lipid bound pH-sensitive dye (DHPE +fluorescein). The protons under investigation are released by flash photolysis of a hydrophobic caged compound (DMCM, caged diethyl phosphate). The experimental data confirm the existence of an energy barrier, which prevents the protons from escaping into the bulk. So far this effect was attributed to the proton binding to titrateable groups (e.g. ethanolamine) or electrostatic forces created by charged moieties (e.g. phosphate groups) on the membrane/water interface. However, upon removal of the titrateable groups and charged moieties from the membrane surface, a significant energy barrier remained as indicated by the experiments with glycerol monooleate (GMO) bilayers. To estimate the size of the barrier a semi-analytical model is presented that describes the two and three dimensional proton diffusion and the related physical and chemical processes. Common models describe surface proton diffusion as a series of subsequent hopping processes between membrane-anchored buffer molecules. Our experiments provide evidence for an alternative model. We released membrane-bound caged protons by UV flashes and monitored their arrival at distant sites s by fluorescence

  3. Modelling land surface - atmosphere interactions

    DEFF Research Database (Denmark)

    Rasmussen, Søren Højmark

    related to inaccurate land surface modelling, e.g. enhanced warm bias in warm dry summer months. Coupling the regional climate model to a hydrological model shows the potential of improving the surface flux simulations in dry periods and the 2 m air temperature in general. In the dry periods......The study is investigates modelling of land surface – atmosphere interactions in context of fully coupled climatehydrological model. With a special focus of under what condition a fully coupled model system is needed. Regional climate model inter-comparison projects as ENSEMBLES have shown bias...

  4. Biofouling in membrane bioreactors: nexus between polyacrylonitrile surface charge and community composition.

    Science.gov (United States)

    Marbelia, Lisendra; Hernalsteens, Marie-Aline; Ilyas, Shazia; Öztürk, Basak; Szymczyk, Anthony; Springael, Dirk; Vankelecom, Ivo

    2018-02-15

    The influence of membrane surface charge on biofouling community composition during activated sludge filtration in a membrane bioreactor was investigated in this study using polyacrylonitrile-based membranes. Membranes with different surface properties were synthesized by phase inversion followed by a layer-by-layer modification. Various characterization results showed that the membranes differed only in their surface chemical composition and charge, ie two of them were negative, one neutral and one positive. Membrane fouling experiments were performed for 40 days and the biofouling communities were analyzed. PCR-DGGE fingerprinting indicated selective enrichment of bacterial populations from the sludge suspension within the biofilms at any time point. The biofilm community composition seemed to change with time. However, no difference was observed between the biofilm community of differently charged membranes at specific time points. It could be concluded that membrane charges do not play a decisive role in the long-term selection of the key bacterial foulants.

  5. Charge transfer dynamics from adsorbates to surfaces with single active electron and configuration interaction based approaches

    Energy Technology Data Exchange (ETDEWEB)

    Ramakrishnan, Raghunathan, E-mail: r.ramakrishnan@unibas.ch [Institute of Physical Chemistry, National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Nest, Mathias [Theoretische Chemie, Technische Universität München, Lichtenbergstr. 4, 85747 Garching (Germany)

    2015-01-13

    Highlights: • We model electron dynamics across cyano alkanethiolates attached to gold cluster. • We present electron transfer time scales from TD-DFT and TD-CI based simulations. • Both DFT and CI methods qualitatively predict the trend in time scales. • TD-CI predicts the experimental relative time scale very accurately. - Abstract: We employ wavepacket simulations based on many-body time-dependent configuration interaction (TD-CI), and single active electron theories, to predict the ultrafast molecule/metal electron transfer time scales, in cyano alkanethiolates bonded to model gold clusters. The initial states represent two excited states where a valence electron is promoted to one of the two virtual π{sup ∗} molecular orbitals localized on the cyanide fragment. The ratio of the two time scales indicate the efficiency of one charge transfer channel over the other. In both our one-and many-electron simulations, this ratio agree qualitatively with each other as well as with the previously reported experimental time scales (Blobner et al., 2012), measured for a macroscopic metal surface. We study the effect of cluster size and the description of electron correlation on the charge transfer process.

  6. Electrostatic Model Applied to ISS Charged Water Droplet Experiment

    Science.gov (United States)

    Stevenson, Daan; Schaub, Hanspeter; Pettit, Donald R.

    2015-01-01

    The electrostatic force can be used to create novel relative motion between charged bodies if it can be isolated from the stronger gravitational and dissipative forces. Recently, Coulomb orbital motion was demonstrated on the International Space Station by releasing charged water droplets in the vicinity of a charged knitting needle. In this investigation, the Multi-Sphere Method, an electrostatic model developed to study active spacecraft position control by Coulomb charging, is used to simulate the complex orbital motion of the droplets. When atmospheric drag is introduced, the simulated motion closely mimics that seen in the video footage of the experiment. The electrostatic force's inverse dependency on separation distance near the center of the needle lends itself to analytic predictions of the radial motion.

  7. Computer simulation study of water using a fluctuating charge model

    Indian Academy of Sciences (India)

    Unknown

    Abstract. Hydrogen bonding in small water clusters is studied through computer simulation methods using a sophisticated, empirical model of interaction developed by Rick et al (S W Rick, S J Stuart and B J Berne 1994 J. Chem. Phys. 101 6141) and others. The model allows for the charges on the interacting sites to ...

  8. X-ray emission in slow highly charged ion-surface collisions

    International Nuclear Information System (INIS)

    Watanabe, H; Abe, T; Fujita, Y; Sun, J; Takahashi, S; Tona, M; Yoshiyasu, N; Nakamura, N; Sakurai, M; Yamada, C; Ohtani, S

    2007-01-01

    X-rays emitted in the collisions of highly charged ions with a surface have been measured to investigate dissipation schemes of their potential energies. While 8.1% of the potential energy was dissipated in the collisions of He-like I ions with a W surface, 29.1% has been dissipated in the case of He-like Bi ions. The x-ray emissions play significant roles in the dissipation of the potential energies in the interaction of highly charged heavy ions with the surface

  9. Alternative model of random surfaces

    International Nuclear Information System (INIS)

    Ambartzumian, R.V.; Sukiasian, G.S.; Savvidy, G.K.; Savvidy, K.G.

    1992-01-01

    We analyse models of triangulated random surfaces and demand that geometrically nearby configurations of these surfaces must have close actions. The inclusion of this principle drives us to suggest a new action, which is a modified Steiner functional. General arguments, based on the Minkowski inequality, shows that the maximal distribution to the partition function comes from surfaces close to the sphere. (orig.)

  10. DETAILED MODELLING OF CHARGING BEHAVIOUR OF SMART SOLAR TANKS

    DEFF Research Database (Denmark)

    Fan, Jianhua; Andersen, Elsa; Furbo, Simon

    2010-01-01

    The charging behaviour of smart solar tanks for solar combisystems for one-family houses is investigated with detailed Computational Fluid Dynamics (CFD) modelling and Particle Image Velocimetry (PIV) measurements. The smart solar tank can be charged with a variable auxiliary volume fitted to the...... by the mesh densities, the distribution of computational cells, the physical model and time steps used in the simulations. The findings of the investigations will be used as guidance for creation of CFD models for optimal design of smart solar tanks.......The charging behaviour of smart solar tanks for solar combisystems for one-family houses is investigated with detailed Computational Fluid Dynamics (CFD) modelling and Particle Image Velocimetry (PIV) measurements. The smart solar tank can be charged with a variable auxiliary volume fitted...... to the expected future energy demand. Therefore the heat loss from the tank is decreased and the thermal performance of the solar heating system is increased compared to a traditional system with a fixed auxiliary volume. The solar tank can be charged either by an electric heating element situated in the tank...

  11. 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.

  12. Modeling space charge in beams for heavy-ion fusion

    International Nuclear Information System (INIS)

    Sharp, W.M.

    1995-01-01

    A new analytic model is presented which accurately estimates the radially averaged axial component of the space-charge field of an axisymmetric heavy-ion beam in a cylindrical beam pipe. The model recovers details of the field near the beam ends that are overlooked by simpler models, and the results compare well to exact solutions of Poisson's equation. Field values are shown for several simple beam profiles and are compared with values obtained from simpler models

  13. Growth and decay of surface charges in grafts of Teflon in electrets states

    International Nuclear Information System (INIS)

    Spinelli, I.M.M.

    1971-01-01

    The greatest problem founded in a cardiovascular implant is the thrombus formation. Teflon grafts were used in electret state for prothesis in vena cava of dogs. To put these grafts in an electret state a corona discharge in air was used and homocharge was formed predominantly. To measure the formed surface charge the oscillating capacitor technique was used. In the electret state the grafts have showed an initial density of charge of 10- 8 C/cm 2 and the charge decay and time decay of the samples were measured under many conditions. We found two activation energies, E 2 =0.17 e V and E 3 =1.12 e V, due to rapid and slow decay, respectively. The charged grafts were sterilized with ethilene gas oxide and this process apparently did not influence the charges

  14. Screening charge localization at LiNbO{sub 3} surface with Schottky junction

    Energy Technology Data Exchange (ETDEWEB)

    Nagata, Takahiro, E-mail: NAGATA.Takahiro@nims.go.jp; Chikyow, Toyohiro [International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Kitamura, Kenji [Environment and Energy Materials Division, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan)

    2016-04-25

    Screening charge localization was demonstrated by using a Schottky contact with LiNbO{sub 3} (LN). A Cr/LN stack structure with a 2 μm diameter hole array penetrating the Cr layer localized the screening charge of LN in the hole, although the Al/LN stack structure exhibited no surface charge localization behavior. X-ray photoelectron spectroscopy revealed that Cr formed a Schottky contact with LN, which prevents the screening charge from escaping from the hole arrays. The screening charge localization was enhanced by inserting SiO{sub 2} between the metal and LN, which moved the position of the Fermi level to mid gap.

  15. Charge retention by gold clusters on surfaces prepared using soft landing of mass selected ions.

    Science.gov (United States)

    Johnson, Grant E; Priest, Thomas; Laskin, Julia

    2012-01-24

    Monodisperse gold clusters have been prepared on surfaces in different charge states through soft landing of mass-selected ions. Ligand-stabilized gold clusters were prepared in methanol solution by reduction of chloro(triphenylphosphine)gold(I) with borane tert-butylamine complex in the presence of 1,3-bis(diphenylphosphino)propane. Electrospray ionization was used to introduce the clusters into the gas phase, and mass selection was employed to isolate a single ionic cluster species (Au(11)L(5)(3+), L = 1,3-bis(diphenylphosphino)propane), which was delivered to surfaces at well-controlled kinetic energies. Using in situ time-of-flight secondary ion mass spectrometry (TOF-SIMS), it is demonstrated that the Au(11)L(5)(3+) cluster retains its 3+ charge state when soft landed onto the surface of a 1H,1H,2H,2H-perfluorodecanethiol self-assembled monolayer (FSAM) on gold. In contrast, when deposited onto 16-mercaptohexadecanoic acid (COOH-SAM) and 1-dodecanethiol (HSAM) surfaces on gold, the clusters exhibit larger relative abundances of the 2+ and 1+ charge states, respectively. The kinetics of charge reduction on the FSAM and HSAM surfaces are investigated using in situ Fourier transform ion cyclotron resonance (FT-ICR) SIMS. It is shown that an extremely slow interfacial charge reduction occurs on the FSAM surface while an almost instantaneous neutralization takes place on the surface of the HSAM. Our results demonstrate that the size and charge state of small gold clusters on surfaces, both of which exert a dramatic influence on their chemical and physical properties, may be tuned through soft landing of mass-selected ions onto carefully selected substrates. © 2011 American Chemical Society

  16. The impact of membrane surface charges on the ion transport in MoS2 nanopore power generators

    Science.gov (United States)

    Huang, Zhuo; Zhang, Yan; Hayashida, Tomoki; Ji, Ziwei; He, Yuhui; Tsutsui, Makusu; Miao, Xiang Shui; Taniguchi, Masateru

    2017-12-01

    Recent experiments demonstrated giant osmotic effects induced in a single-atomic-layer MoS2 nanopore by imposing a KCl concentration bias, thereby highlighting the prospect of ultrathin nanopores as power generators. In this work, we report on an electrokinetic analysis of the ionic transport in the MoS2 nanopore system. By taking membrane surface chemistry into account, we found profound roles of surface charges in and out of the nanopore on the cross-pore ion transport, which shed light on the intriguing experimental observations of a high pore conductance with a large open-circuit voltage in the MoS2 system. The present work establishes a theoretical model capable of dealing with ultrathin membrane surface charges for evaluating the energy conversion performance of nanopore power generators constructed with two-dimensional materials.

  17. Solid charged-core model of ball lightning

    Directory of Open Access Journals (Sweden)

    D. B. Muldrew

    2010-01-01

    Full Text Available In this study, ball lightning (BL is assumed to have a solid, positively-charged core. According to this underlying assumption, the core is surrounded by a thin electron layer with a charge nearly equal in magnitude to that of the core. A vacuum exists between the core and the electron layer containing an intense electromagnetic (EM field which is reflected and guided by the electron layer. The microwave EM field applies a ponderomotive force (radiation pressure to the electrons preventing them from falling into the core. The energetic electrons ionize the air next to the electron layer forming a neutral plasma layer. The electric-field distributions and their associated frequencies in the ball are determined by applying boundary conditions to a differential equation given by Stratton (1941. It is then shown that the electron and plasma layers are sufficiently thick and dense to completely trap and guide the EM field. This model of BL is exceptional in that it can explain all or nearly all of the peculiar characteristics of BL. The ES energy associated with the core charge can be extremely large which can explain the observations that occasionally BL contains enormous energy. The mass of the core prevents the BL from rising like a helium-filled balloon – a problem with most plasma and burning-gas models. The positively charged core keeps the negatively charged electron layer from diffusing away, i.e. it holds the ball together; other models do not have a mechanism to do this. The high electrical charges on the core and in the electron layer explains why some people have been electrocuted by BL. Experiments indicate that BL radiates microwaves upon exploding and this is consistent with the model. The fact that this novel model of BL can explain these and other observations is strong evidence that the model should be taken seriously.

  18. Solid charged-core model of ball lightning

    Science.gov (United States)

    Muldrew, D. B.

    2010-01-01

    In this study, ball lightning (BL) is assumed to have a solid, positively-charged core. According to this underlying assumption, the core is surrounded by a thin electron layer with a charge nearly equal in magnitude to that of the core. A vacuum exists between the core and the electron layer containing an intense electromagnetic (EM) field which is reflected and guided by the electron layer. The microwave EM field applies a ponderomotive force (radiation pressure) to the electrons preventing them from falling into the core. The energetic electrons ionize the air next to the electron layer forming a neutral plasma layer. The electric-field distributions and their associated frequencies in the ball are determined by applying boundary conditions to a differential equation given by Stratton (1941). It is then shown that the electron and plasma layers are sufficiently thick and dense to completely trap and guide the EM field. This model of BL is exceptional in that it can explain all or nearly all of the peculiar characteristics of BL. The ES energy associated with the core charge can be extremely large which can explain the observations that occasionally BL contains enormous energy. The mass of the core prevents the BL from rising like a helium-filled balloon - a problem with most plasma and burning-gas models. The positively charged core keeps the negatively charged electron layer from diffusing away, i.e. it holds the ball together; other models do not have a mechanism to do this. The high electrical charges on the core and in the electron layer explains why some people have been electrocuted by BL. Experiments indicate that BL radiates microwaves upon exploding and this is consistent with the model. The fact that this novel model of BL can explain these and other observations is strong evidence that the model should be taken seriously.

  19. Surface treatment of silica nanoparticles for stable and charge-controlled colloidal silica

    Science.gov (United States)

    Kim, Kyoung-Min; Kim, Hye Min; Lee, Won-Jae; Lee, Chang-Woo; Kim, Tae-il; Lee, Jong-Kwon; Jeong, Jayoung; Paek, Seung-Min; Oh, Jae-Min

    2014-01-01

    An attempt was made to control the surface charge of colloidal silica nanoparticles with 20 nm and 100 nm diameters. Untreated silica nanoparticles were determined to be highly negatively charged and have stable hydrodynamic sizes in a wide pH range. To change the surface to a positively charged form, various coating agents, such as amine containing molecules, multivalent metal cation, or amino acids, were used to treat the colloidal silica nanoparticles. Molecules with chelating amine sites were determined to have high affinity with the silica surface to make agglomerations or gel-like networks. Amino acid coatings resulted in relatively stable silica colloids with a modified surface charge. Three amino acid moiety coatings (L-serine, L-histidine, and L-arginine) exhibited surface charge modifying efficacy of L-histidine > L-arginine > L-serine and hydrodynamic size preservation efficacy of L-serine > L-arginine > L-histidine. The time dependent change in L-arginine coated colloidal silica was investigated by measuring the pattern of the backscattered light in a Turbiscan™. The results indicated that both the 20 nm and 100 nm L-arginine coated silica samples were fairly stable in terms of colloidal homogeneity, showing only slight coalescence and sedimentation. PMID:25565824

  20. Modeling, hybridization, and optimal charging of electrical energy storage systems

    Science.gov (United States)

    Parvini, Yasha

    The rising rate of global energy demand alongside the dwindling fossil fuel resources has motivated research for alternative and sustainable solutions. Within this area of research, electrical energy storage systems are pivotal in applications including electrified vehicles, renewable power generation, and electronic devices. The approach of this dissertation is to elucidate the bottlenecks of integrating supercapacitors and batteries in energy systems and propose solutions by the means of modeling, control, and experimental techniques. In the first step, the supercapacitor cell is modeled in order to gain fundamental understanding of its electrical and thermal dynamics. The dependence of electrical parameters on state of charge (SOC), current direction and magnitude (20-200 A), and temperatures ranging from -40°C to 60°C was embedded in this computationally efficient model. The coupled electro-thermal model was parameterized using specifically designed temporal experiments and then validated by the application of real world duty cycles. Driving range is one of the major challenges of electric vehicles compared to combustion vehicles. In order to shed light on the benefits of hybridizing a lead-acid driven electric vehicle via supercapacitors, a model was parameterized for the lead-acid battery and combined with the model already developed for the supercapacitor, to build the hybrid battery-supercapacitor model. A hardware in the loop (HIL) setup consisting of a custom built DC/DC converter, micro-controller (muC) to implement the power management strategy, 12V lead-acid battery, and a 16.2V supercapacitor module was built to perform the validation experiments. Charging electrical energy storage systems in an efficient and quick manner, motivated to solve an optimal control problem with the objective of maximizing the charging efficiency for supercapacitors, lead-acid, and lithium ion batteries. Pontryagins minimum principle was used to solve the problems

  1. The Natural Charge On The Surface Of The Earth | Mamah | Global ...

    African Journals Online (AJOL)

    The natural electric charge or its artificial analogue as the fundamental unit of exploration has been fundamentally derived and compared for both the equatorial region and the polar region. The ratio of the unit charge on the surface of the earth at the equatorial region (ω ± ω0) = 0.59 rad where ω0 = 1.65; to that at the polar ...

  2. Application of »Mass Titration« to Determination of Surface Charge of Metal Oxides

    OpenAIRE

    1998-01-01

    The mass titration method, used for the point of zero charge determination, was extended to the measurement of the surface charge density. The results agree with the common method, which is the acid-base titration of the colloidal suspension. The advantage of mass titration is that one does not need to perform blank titration, instead one simply adds metal oxide powder to the electrolyte aqueous solution of known pH. To cover the pH range above and below the point of zero charge, two experime...

  3. Controlling DNA Translocation Speed through Solid-State Nanopores by Surface Charge Modulation

    Science.gov (United States)

    Meller, Amit

    2013-03-01

    The Nanopore method is an emerging technique, which extends gel-electrophoresis to the single-molecule level and allows the analysis of DNAs, RNAs and DNA-protein complexes. The strength of the technique stems from two fundamental facts: First, nanopores due to their nanoscale size can be used to uncoil biopolymers, such as DNA or RNA and slide them in a single file manner that allows scanning their properties. Consequently, the method can be used to probe short as well as extremely long biopolymers, such as genomic DNA with high efficiency. Second, electrostatic focusing of charged biopolymers into the nanopore overcomes thermally driven diffusion, thus facilitating an extremely efficient end-threading (or capture) of DNA. Thus, nanopores can be used to detect minute DNA copy numbers, circumventing costly molecular amplification such as Polymerase Chain Reaction. A critical factor, which determines the ability of nanopore to distinguish fine properties within biopolymers, such as the location of bound small-molecules, proteins, or even the nucleic acid's sequence, is the speed at which molecules are translocated through the pore. When the translocation speed is too high the electrical noise masks the desired signal, thus limiting the utility of the method. Here I will discuss new experimental results showing that modulating the surface charge inside the pore can effectively reduce the translocation speed through solid-state nanopores fabricated in thin silicon nitride membranes. I will present a simple physical model to account for these results.

  4. Surface charge-conversion polymeric nanoparticles for photodynamic treatment of urinary tract bacterial infections

    International Nuclear Information System (INIS)

    Liu, Shijie; Shao, Chen; Qiao, Shenglin; Li, Lili; Qi, Guobin; Lin, Yaoxin; Qiao, Zengying; Wang, Hao

    2015-01-01

    Urinary tract infections are typical bacterial infections which result in a number of economic burdens. With increasing antibiotic resistance, it is urgent that new approaches are explored that can eliminate pathogenic bacteria without inducing drug resistance. Antimicrobial photodynamic therapy (PDT) is a new promising tactic. It is a gentle in situ photochemical reaction in which a photosensitizer (PS) generates reactive oxygen species (ROS) under laser irradiation. In this work, we have demonstrated Chlorin e6 (Ce6) encapsulated charge-conversion polymeric nanoparticles (NPs) for efficiently targeting and killing pathogenic bacteria in a weakly acidic urinary tract infection environment. Owing to the surface charge conversion of NPs in an acidic environment, the NPs exhibited enhanced recognition for Gram-positive (ex. S. aureus) and Gram-negative (ex. E. coli) bacteria due to the charge interaction. Also, those NPs showed significant antibacterial efficacy in vitro with low cytotoxicity. The MIC value of NPs to E. coli is 17.91 μg ml −1 , compared with the free Ce6 value of 29.85 μg ml −1 . Finally, a mouse acute cystitis model was used to assess the photodynamic therapy effects in urinary tract infections. A significant decline (P < 0.05) in bacterial cells between NPs and free Ce6 occurred in urine after photodynamic therapy treatment. And the plated counting results revealed a remarkable bacterial cells drop (P < 0.05) in the sacrificed bladder tissue. Above all, this nanotechnology strategy opens a new door for the treatment of urinary tract infections with minimal side effects. (paper)

  5. Surface charge-conversion polymeric nanoparticles for photodynamic treatment of urinary tract bacterial infections

    Science.gov (United States)

    Liu, Shijie; Qiao, Shenglin; Li, Lili; Qi, Guobin; Lin, Yaoxin; Qiao, Zengying; Wang, Hao; Shao, Chen

    2015-12-01

    Urinary tract infections are typical bacterial infections which result in a number of economic burdens. With increasing antibiotic resistance, it is urgent that new approaches are explored that can eliminate pathogenic bacteria without inducing drug resistance. Antimicrobial photodynamic therapy (PDT) is a new promising tactic. It is a gentle in situ photochemical reaction in which a photosensitizer (PS) generates reactive oxygen species (ROS) under laser irradiation. In this work, we have demonstrated Chlorin e6 (Ce6) encapsulated charge-conversion polymeric nanoparticles (NPs) for efficiently targeting and killing pathogenic bacteria in a weakly acidic urinary tract infection environment. Owing to the surface charge conversion of NPs in an acidic environment, the NPs exhibited enhanced recognition for Gram-positive (ex. S. aureus) and Gram-negative (ex. E. coli) bacteria due to the charge interaction. Also, those NPs showed significant antibacterial efficacy in vitro with low cytotoxicity. The MIC value of NPs to E. coli is 17.91 μg ml-1, compared with the free Ce6 value of 29.85 μg ml-1. Finally, a mouse acute cystitis model was used to assess the photodynamic therapy effects in urinary tract infections. A significant decline (P < 0.05) in bacterial cells between NPs and free Ce6 occurred in urine after photodynamic therapy treatment. And the plated counting results revealed a remarkable bacterial cells drop (P < 0.05) in the sacrificed bladder tissue. Above all, this nanotechnology strategy opens a new door for the treatment of urinary tract infections with minimal side effects.

  6. Effects of Surface Charges on Dental Implants: Past, Present, and Future

    OpenAIRE

    Cecilia Yan Guo; Jukka Pekka Matinlinna; Alexander Tin Hong Tang

    2012-01-01

    Osseointegration is a major factor influencing the success of dental implantation. To achieve rapid and strong, durable osseointegration, biomaterial researchers have investigated various surface treatment methods for dental subgingival titanium (Ti) implants. This paper focuses on surface-charge modification on the surface of titanium dental implants, which is a relatively new and very promising methodology for improving the implants' osseointegration properties. We give an overview on both ...

  7. Models of charge pair generation in organic solar cells.

    Science.gov (United States)

    Few, Sheridan; Frost, Jarvist M; Nelson, Jenny

    2015-01-28

    Efficient charge pair generation is observed in many organic photovoltaic (OPV) heterojunctions, despite nominal electron-hole binding energies which greatly exceed the average thermal energy. Empirically, the efficiency of this process appears to be related to the choice of donor and acceptor materials, the resulting sequence of excited state energy levels and the structure of the interface. In order to establish a suitable physical model for the process, a range of different theoretical studies have addressed the nature and energies of the interfacial states, the energetic profile close to the heterojunction and the dynamics of excited state transitions. In this paper, we review recent developments underpinning the theory of charge pair generation and phenomena, focussing on electronic structure calculations, electrostatic models and approaches to excited state dynamics. We discuss the remaining challenges in achieving a predictive approach to charge generation efficiency.

  8. Modelling land surface - atmosphere interactions

    DEFF Research Database (Denmark)

    Rasmussen, Søren Højmark

    The study is investigates modelling of land surface – atmosphere interactions in context of fully coupled climatehydrological model. With a special focus of under what condition a fully coupled model system is needed. Regional climate model inter-comparison projects as ENSEMBLES have shown bias...

  9. An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.

    Science.gov (United States)

    Stauffer, D; Dragneva, N; Floriano, W B; Mawhinney, R C; Fanchini, G; French, S; Rubel, O

    2014-07-28

    Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.

  10. Comparison of diffusion charging and mobility-based methods for measurement of aerosol agglomerate surface area.

    Science.gov (United States)

    Ku, Bon Ki; Kulkarni, Pramod

    2012-05-01

    We compare different approaches to measure surface area of aerosol agglomerates. The objective was to compare field methods, such as mobility and diffusion charging based approaches, with laboratory approach, such as Brunauer, Emmett, Teller (BET) method used for bulk powder samples. To allow intercomparison of various surface area measurements, we defined 'geometric surface area' of agglomerates (assuming agglomerates are made up of ideal spheres), and compared various surface area measurements to the geometric surface area. Four different approaches for measuring surface area of agglomerate particles in the size range of 60-350 nm were compared using (i) diffusion charging-based sensors from three different manufacturers, (ii) mobility diameter of an agglomerate, (iii) mobility diameter of an agglomerate assuming a linear chain morphology with uniform primary particle size, and (iv) surface area estimation based on tandem mobility-mass measurement and microscopy. Our results indicate that the tandem mobility-mass measurement, which can be applied directly to airborne particles unlike the BET method, agrees well with the BET method. It was also shown that the three diffusion charging-based surface area measurements of silver agglomerates were similar within a factor of 2 and were lower than those obtained from the tandem mobility-mass and microscopy method by a factor of 3-10 in the size range studied. Surface area estimated using the mobility diameter depended on the structure or morphology of the agglomerate with significant underestimation at high fractal dimensions approaching 3.

  11. Ion distributions at charged aqueous surfaces: Synchrotron X-ray scattering studies

    Energy Technology Data Exchange (ETDEWEB)

    Bu, Wei [Iowa State Univ., Ames, IA (United States)

    2009-01-01

    Surface sensitive synchrotron X-ray scattering studies were performed to obtain the distribution of monovalent ions next to a highly charged interface at room temperature. To control surface charge density, lipids, dihexadecyl hydrogen-phosphate (DHDP) and dimysteroyl phosphatidic acid (DMPA), were spread as monolayer materials at the air/water interface, containing CsI at various concentrations. Five decades in bulk concentrations (CsI) are investigated, demonstrating that the interfacial distribution is strongly dependent on bulk concentration. We show that this is due to the strong binding constant of hydronium H3O+ to the phosphate group, leading to proton-transfer back to the phosphate group and to a reduced surface charge. Using anomalous reflectivity off and at the L3 Cs+ resonance, we provide spatial counterion (Cs+) distributions next to the negatively charged interfaces. The experimental ion distributions are in excellent agreement with a renormalized surface charge Poisson-Boltzmann theory for monovalent ions without fitting parameters or additional assumptions. Energy Scans at four fixed momentum transfers under specular reflectivity conditions near the Cs+ L3 resonance were conducted on 10-3 M CsI with DHDP monolayer materials on the surface. The energy scans exhibit a periodic dependence on photon momentum transfer. The ion distributions obtained from the analysis are in excellent agreement with those obtained from anomalous reflectivity measurements, providing further confirmation to the validity of the renormalized surface charge Poisson-Boltzmann theory for monovalent ions. Moreover, the dispersion corrections f0 and f00 for Cs+ around L3 resonance, revealing the local environment of a Cs+ ion in the solution at the interface, were extracted simultaneously with output of ion distributions.

  12. Proton surface charge determination in Spodosol horizons with organically bound aluminum

    Science.gov (United States)

    Skyllberg, Ulf; Borggaard, Ole K.

    1998-05-01

    Net proton surface charge densities were determined in O, E, Bh, and Bs horizons of a sandy till, Spodosol from Denmark, by means of acid-base titration combined with ion adsorption in 0.005 M Ca(NO 3) 2 and independent permanent charge determination. The release of organic anions exceeded the adsorption of NO 3-, resulting in a desorption of anions in all horizons. Data were found to obey the law of balance between surface charges and adsorbed ions only when charges pertaining to Al and organic anions released during the titration experiments were accounted for, in addition to charges pertaining the potential determining ions (PDI) H + and OH - and the index ions Ca 2+ and NO 3-. It was furthermore shown that the point of zero net proton charge (PZNPC) in soils highly depends on the concentration of organically bound Al. Approaches previously used in soils, in which adsorbed Al n+ has been ignored (i.e., considered equivalent to nH + as a PDI), resulted in a PZNPC of 4.1 in the Bs horizon. If instead organically bound Al was accounted for as a counter-ion similar to 3/2Ca 2+, a PZNPC of 2.9 was obtained for the same Bs horizon. Based on PZNPC values estimated by the latter approach, combined with a weak-acid analog, it was shown that organic proton surface charges buffered pH with a similar intensity in the O, E, Bh, and Bs horizons of this study. Because the acidity of Al adsorbed to conjugate bases of soil organic acids is substantially weaker than the acidity of the corresponding protonated form of the organic acids, the point of zero net proton charge (PZNPC) will increase if the concentration of organically adsorbed Al increases at the expense of adsorbed H. This means that PZNPC values determined for soils with unknown concentrations of organically adsorbed Al are highly operational and not very meaningful as references.

  13. Phase behavior of charged colloids on spherical surfaces

    Science.gov (United States)

    Kelleher, Colm; Guerra, Rodrigo; Chaikin, Paul

    For a broad class of 2D materials, the transition from isotropic fluid to crystalline solid is described by the theory of melting due to Kosterlitz, Thouless, Halperin, Nelson and Young. According to this theory, long-range order is achieved via elimination of the topological defects which proliferate in the fluid phase. However, many natural and man-made 2D systems posses spatial curvature and/or non-trivial topology, which require the presence of defects, even at T = 0 . In principle, the presence of these defects could profoundly affect the phase behavior of such a system. In this presentation, we describe experiments and simulations we have performed on repulsive particles which are bound to the surface of a sphere. We observe spatial structures and inhomogeneous dynamics that cannot be captured by the measures traditionally used to describe flat-space phase behavior. We show that ordering is achieved by a novel mechanism: sequestration of topological defects into freely-terminating grain boundaries (``scars''), and simultaneous spatial organization of the scars themselves on the vertices of an icosahedron. The emergence of icosahedral order coincides with the localization of mobility into isolated ``lakes'' of fluid or glassy particles, situated at the icosahedron vertices.

  14. Charged and neutral minimal supersymmetric standard model Higgs ...

    Indian Academy of Sciences (India)

    physics pp. 759–763. Charged and neutral minimal supersymmetric standard model Higgs boson decays and measurement of tan β at the compact linear collider. E CONIAVITIS and A FERRARI∗. Department of Nuclear and Particle Physics, Uppsala University, 75121 Uppsala, Sweden. ∗E-mail: ferrari@tsl.uu.se. Abstract.

  15. Computer simulation study of water using a fluctuating charge model

    Indian Academy of Sciences (India)

    Unknown

    study of water through computer simulation methods has attracted considerable attention. ... water. In particular, the single particle and collective relaxation times obtained using this model are in rough agreement with experiment. Yet, in all these quantities, the ..... The fictitious mass of the charge has to be chosen with care.

  16. Modeling charge transfer at organic donor-acceptor semiconductor interfaces

    NARCIS (Netherlands)

    Cakir, Deniz; Bokdam, Menno; de Jong, Machiel Pieter; Fahlman, M.; Brocks, G.

    2012-01-01

    We develop an integer charge transfer model for the potential steps observed at interfaces between donor and acceptor molecular semiconductors. The potential step can be expressed as the difference between the Fermi energy pinning levels of electrons on the acceptor material and holes on the donor

  17. Self-Amplified Surface Charging and Partitioning of Ionic Liquids in Nanopores

    Science.gov (United States)

    Neal, Justin N.; Van Aken, K. L.; Gogotsi, Y.; Wesolowski, David J.; Wu, Jianzhong

    2017-09-01

    We study ion partitioning and self-charging of nanoporous electrodes with room-temperature ionic liquids using a classical density-functional theory that accounts for molecular-excluded volume effects and electrostatic correlations. Nanopores of zero electrical potential are predicted to favor adsorption of small ions even without specific surface attraction, and the imbalanced distributions of cations and anions inside the pore induces a net surface charge that promotes further enrichment of small ions. The self-amplified ion partitioning is most significant when the nanopore and the ionic species are of comparable dimension.

  18. Influence of the projectile charge state on electron emission spectra from a Cu(111) surface

    Science.gov (United States)

    Archubi, C. D.; Silkin, V. M.; Gravielle, M. S.

    2015-09-01

    Double differential electron emission distributions produced by grazing impact of fast dressed ions on a Cu(111) surface are investigated focusing on the effects of the electronic band structure. The process is described within the Band-Structure-Based approximation, which is a perturbative method that includes an accurate representation of the electron-surface interaction, incorporating information of the electronic band structure of the solid. Differences in the behavior of the emission spectra for He+ q, Li+ q, Be+ q and C+ q projectiles with different charge states q are explained by the combined effect of the projectile trajectory and the projectile charge distribution.

  19. Charge and CP symmetry breaking in two Higgs doublet models

    International Nuclear Information System (INIS)

    Barroso, A.; Ferreira, P.M.; Santos, R.

    2006-01-01

    We show that, for the most generic model with two Higgs doublets possessing a minimum that preserves the U(1) em symmetry, charge breaking (CB) cannot occur. If CB does not occur, the potential could have two different minima, and there is in principle no general argument to show which one is the deepest. The depth of the potential at a stationary point that breaks CB or CP, relative to the U(1) em preserving minimum, is proportional to the squared mass of the charged or pseudoscalar Higgs, respectively

  20. Introducing Charge Hydration Asymmetry into the Generalized Born Model.

    Science.gov (United States)

    Mukhopadhyay, Abhishek; Aguilar, Boris H; Tolokh, Igor S; Onufriev, Alexey V

    2014-04-08

    The effect of charge hydration asymmetry (CHA)-non-invariance of solvation free energy upon solute charge inversion-is missing from the standard linear response continuum electrostatics. The proposed charge hydration asymmetric-generalized Born (CHA-GB) approximation introduces this effect into the popular generalized Born (GB) model. The CHA is added to the GB equation via an analytical correction that quantifies the specific propensity of CHA of a given water model; the latter is determined by the charge distribution within the water model. Significant variations in CHA seen in explicit water (TIP3P, TIP4P-Ew, and TIP5P-E) free energy calculations on charge-inverted "molecular bracelets" are closely reproduced by CHA-GB, with the accuracy similar to models such as SEA and 3D-RISM that go beyond the linear response. Compared against reference explicit (TIP3P) electrostatic solvation free energies, CHA-GB shows about a 40% improvement in accuracy over the canonical GB, tested on a diverse set of 248 rigid small neutral molecules (root mean square error, rmse = 0.88 kcal/mol for CHA-GB vs 1.24 kcal/mol for GB) and 48 conformations of amino acid analogs (rmse = 0.81 kcal/mol vs 1.26 kcal/mol). CHA-GB employs a novel definition of the dielectric boundary that does not subsume the CHA effects into the intrinsic atomic radii. The strategy leads to finding a new set of intrinsic atomic radii optimized for CHA-GB; these radii show physically meaningful variation with the atom type, in contrast to the radii set optimized for GB. Compared to several popular radii sets used with the original GB model, the new radii set shows better transferability between different classes of molecules.

  1. Methodology for assessing electric vehicle charging infrastructure business models

    OpenAIRE

    Madina, Carlos; Zamora, Inmaculada; Zabala, Eduardo

    2016-01-01

    The analysis of economic implications of innovative business models in networked environments, as electro-mobility is, requires a global approach to ensure that all the involved actors obtain a benefit. Although electric vehicles (EVs) provide benefits for the society as a whole, there are a number of hurdles for their widespread adoption, mainly the high investment cost for the EV and for the infrastructure. Therefore, a sound business model must be built up for charging service operators, w...

  2. Single ion induced surface nanostructures: a comparison between slow highly charged and swift heavy ions.

    Science.gov (United States)

    Aumayr, Friedrich; Facsko, Stefan; El-Said, Ayman S; Trautmann, Christina; Schleberger, Marika

    2011-10-05

    This topical review focuses on recent advances in the understanding of the formation of surface nanostructures, an intriguing phenomenon in ion-surface interaction due to the impact of individual ions. In many solid targets, swift heavy ions produce narrow cylindrical tracks accompanied by the formation of a surface nanostructure. More recently, a similar nanometric surface effect has been revealed for the impact of individual, very slow but highly charged ions. While swift ions transfer their large kinetic energy to the target via ionization and electronic excitation processes (electronic stopping), slow highly charged ions produce surface structures due to potential energy deposited at the top surface layers. Despite the differences in primary excitation, the similarity between the nanostructures is striking and strongly points to a common mechanism related to the energy transfer from the electronic to the lattice system of the target. A comparison of surface structures induced by swift heavy ions and slow highly charged ions provides a valuable insight to better understand the formation mechanisms. © 2011 IOP Publishing Ltd

  3. Modeling the Acid-Base Properties of Montmorillonite Edge Surfaces.

    Science.gov (United States)

    Tournassat, Christophe; Davis, James A; Chiaberge, Christophe; Grangeon, Sylvain; Bourg, Ian C

    2016-12-20

    The surface reactivity of clay minerals remains challenging to characterize because of a duality of adsorption surfaces and mechanisms that does not exist in the case of simple oxide surfaces: edge surfaces of clay minerals have a variable proton surface charge arising from hydroxyl functional groups, whereas basal surfaces have a permanent negative charge arising from isomorphic substitutions. Hence, the relationship between surface charge and surface potential on edge surfaces cannot be described using the Gouy-Chapman relation, because of a spillover of negative electrostatic potential from the basal surface onto the edge surface. While surface complexation models can be modified to account for these features, a predictive fit of experimental data was not possible until recently, because of uncertainty regarding the densities and intrinsic pK a values of edge functional groups. Here, we reexamine this problem in light of new knowledge on intrinsic pK a values obtained over the past decade using ab initio molecular dynamics simulations, and we propose a new formalism to describe edge functional groups. Our simulation results yield reasonable predictions of the best available experimental acid-base titration data.

  4. Modelling blast induced damage from a fully coupled explosive charge

    Science.gov (United States)

    Onederra, Italo A.; Furtney, Jason K.; Sellers, Ewan; Iverson, Stephen

    2015-01-01

    This paper presents one of the latest developments in the blasting engineering modelling field—the Hybrid Stress Blasting Model (HSBM). HSBM includes a rock breakage engine to model detonation, wave propagation, rock fragmentation, and muck pile formation. Results from two controlled blasting experiments were used to evaluate the code’s ability to predict the extent of damage. Results indicate that the code is capable of adequately predicting both the extent and shape of the damage zone associated with the influence of point-of-initiation and free-face boundary conditions. Radial fractures extending towards a free face are apparent in the modelling output and matched those mapped after the experiment. In the stage 2 validation experiment, the maximum extent of visible damage was of the order of 1.45 m for the fully coupled 38-mm emulsion charge. Peak radial velocities were predicted within a relative difference of only 1.59% at the nearest history point at 0.3 m from the explosive charge. Discrepancies were larger further away from the charge, with relative differences of −22.4% and −42.9% at distances of 0.46 m and 0.61 m, respectively, meaning that the model overestimated particle velocities at these distances. This attenuation deficiency in the modelling produced an overestimation of the damage zone at the corner of the block due to excessive stress reflections. The extent of visible damage in the immediate vicinity of the blasthole adequately matched the measurements. PMID:26412978

  5. Dendrimer-induced leukocyte procoagulant activity depends on particle size and surface charge.

    Science.gov (United States)

    Dobrovolskaia, Marina A; Patri, Anil K; Potter, Timothy M; Rodriguez, Jamie C; Hall, Jennifer B; McNeil, Scott E

    2012-02-01

    Thrombogenicity associated with the induction of leukocyte procoagulant activity (PCA) is a common complication in sepsis and cancer. Since nanoparticles are increasingly used for drug delivery, their interaction with coagulation systems is an important part of the safety assessment. The purpose of this study was to investigate the effects of nanoparticle physicochemical properties on leukocyte PCA, and to get insight into the mechanism of PCA induction. A total of 12 formulations of polyamidoamine (PAMAM) dendrimers, varying in size and surface charge, were studied in vitro using recalcification time assay. Irrespective of their size, anionic and neutral dendrimers did not induce leukocyte PCA in vitro. Cationic particles induced PCA in a size- and charge-dependent manner. The mechanism of PCA induction was similar to that of doxorubicin. Cationic dendrimers were also found to exacerbate endotoxin-induced PCA. PAMAM dendrimer-induced leukocyte PCA depends on particle size, charge and density of surface groups.

  6. Links between the charge model and bonded parameter force constants in biomolecular force fields

    Science.gov (United States)

    Cerutti, David S.; Debiec, Karl T.; Case, David A.; Chong, Lillian T.

    2017-10-01

    other popular force fields, and may explain some of the need for manual corrections in this force fields' evolution. In contrast, ff15ipq-Vac incorrectly depicts globular protein unfolding in numerous systems tested, including Trp cage, villin, lysozyme, and GB3, and does not perform any better than ff15ipq or ff15ipq-Qsolv in tests on short peptides. We analyze the free energy surfaces of individual amino acid dipeptides and the electrostatic potential energy surfaces of each charge model to explain the differences.

  7. Nano-scale surface modification of materials with slow, highly charged ion beams

    International Nuclear Information System (INIS)

    Sakurai, M.; Tona, M.; Takahashi, S.; Watanabe, H.; Nakamura, N.; Yoshiyasu, N.; Yamada, C.; Ohtani, S.; Sakaue, H.A.; Kawase, Y.; Mitsumori, K.; Terui, T.; Mashiko, S.

    2007-01-01

    Some results on surface modification of Si and graphite with highly charged ions (HCIs) are presented. Modified surfaces were observed using scanning tunneling microscopy. Crater-like structure with a diameter in nm region is formed on a Si(1 1 1)-(7 x 7) surface by the incidence of a single HCI. The protrusion structure is formed on a highly oriented pyrolytic graphite surface on the other hand, and the structure becomes an active site for molecular adsorption. A new, intense HCI source and an experimental apparatus are under development in order to process and observe aligned nanostructures created by the impact of collimated HCI beam

  8. Bag model with diffuse surface

    International Nuclear Information System (INIS)

    Phatak, S.C.

    1986-01-01

    The constraint of a sharp bag boundary in the bag model is relaxed in the present work. This has been achieved by replacing the square-well potential of the bag model by a smooth scalar potential and introducing a term similar to the bag pressure term. The constraint of the conservation of the energy-momentum tensor is used to obtain an expression for the added bag pressure term. The model is then used to determine the static properties of the nucleon. The calculation shows that the rms charge radius and the nucleon magnetic moment are larger than the corresponding bag model values. Also, the axial vector coupling constant and the πNN coupling constant are in better agreement with the experimental values

  9. Nanometer-size surface modification produced by single, low energy, highly charged ions

    International Nuclear Information System (INIS)

    Stockli, M.P.

    1994-01-01

    Atomically flat surfaces of insulators have been bombarded with low energy, highly charged ions to search for nanometer-size surface modifications. It is expected that the high electron deficiency of highly charged ions will capture and/or remove many of the insulator's localized electrons when impacting on an insulating surface. The resulting local electron deficiency is expected to locally disintegrate the insulator through a open-quotes Coulomb explosionclose quotes forming nanometer-size craters. Xe ions with charge states between 10+ and 45+ and kinetic energies between 0 and 10 keV/q were obtained from the KSU-CRYEBIS, a CRYogenic Electron Beam Ion Source and directed onto various insulating materials. Mica was favored as target material as atomically flat surfaces can be obtained reliably through cleaving. However, the authors observations with an atomic force microscope have shown that mica tends to defoliate locally rather than disintegrate, most likely due to the small binding forces between adjacent layers. So far the authors measurements indicate that each ion produces one blister if the charge state is sufficiently high. The blistering does not seem to depend very much on the kinetic energy of the ions

  10. Using the lambda function to evaluate probe measurements of charged dielectric surfaces

    DEFF Research Database (Denmark)

    Rerup, T. O.; Crichton, George C; McAllister, Iain Wilson

    1996-01-01

    The use of Pedersen's λ function to evaluate electrostatic probe measurements of charged dielectric surfaces is demonstrated. With a knowledge of the probe λ function, the procedure by which this function is employed is developed, and thereafter applied to a set of experimental measurements avail...

  11. Mobile colloid generation induced by a cementitious plume: mineral surface-charge controls on mobilization.

    Science.gov (United States)

    Li, Dien; Kaplan, Daniel I; Roberts, Kimberly A; Seaman, John C

    2012-03-06

    Cementitious materials are increasingly used as engineered barriers and waste forms for radiological waste disposal. Yet their potential effect on mobile colloid generation is not well-known, especially as it may influence colloid-facilitated contaminant transport. Whereas previous papers have studied the introduction of cement colloids into sediments, this study examined the influence of cement leachate chemistry on the mobilization of colloids from a subsurface sediment collected from the Savannah River Site, USA. A sharp mobile colloid plume formed with the introduction of a cement leachate simulant. Colloid concentrations decreased to background concentrations even though the aqueous chemical conditions (pH and ionic strength) remained unchanged. Mobile colloids were mainly goethite and to a lesser extent kaolinite. The released colloids had negative surface charges and the mean particle sizes ranged primarily from 200 to 470 nm. Inherent mineralogical electrostatic forces appeared to be the controlling colloid removal mechanism in this system. In the background pH of ~6.0, goethite had a positive surface charge, whereas quartz (the dominant mineral in the immobile sediment) and kaolinite had negative surface charges. Goethite acted as a cementing agent, holding kaolinite and itself onto the quartz surfaces due to the electrostatic attraction. Once the pH of the system was elevated, as in the cementitious high pH plume front, the goethite reversed to a negative charge, along with quartz and kaolinite, then goethite and kaolinite colloids were mobilized and a sharp spike in turbidity was observed. Simulating conditions away from the cementitious source, essentially no colloids were mobilized at 1:1000 dilution of the cement leachate or when the leachate pH was ≤ 8. Extreme alkaline pH environments of cementitious leachate may change mineral surface charges, temporarily promoting the formation of mobile colloids.

  12. Factors influencing the cytotoxicity of zinc oxide nanoparticles: particle size and surface charge

    International Nuclear Information System (INIS)

    Baek, M; Kim, M K; Cho, H J; Lee, J A; Yu, J; Chung, H E; Choi, S J

    2011-01-01

    Zinc oxide (ZnO) nanoparticle is one of the most important materials in diverse applications, since it has UV light absorption, antimicrobial, catalytic, semi-conducting, and magnetic properties. However, there is little information about the toxicological effects of ZnO nanoparticles with respect to physicochemical properties. The aim of this study was, therefore, to evaluate the relationships between cytotoxicity and physicochemical properties of ZnO nanoparticle such as particle size and surface charge in human lung cells. Two different sizes of ZnO nanoparticles (20 and 70 nm) were prepared with positive (+) or negative (-) charge, and then, cytotoxicity of different ZnO nanoparticles was evaluated by measuring cell proliferation in short-term and long-term, membrane integrity, and generation of reactive oxygen species (ROS). The results demonstrated that smaller particles exhibited high cytotoxic effects compared to larger particles in terms of inhibition of cell proliferation, membrane damage, and ROS generation. In addition, positively charged ZnO showed greater ROS production than ZnO with negative charge. These findings suggest that the cytoxicity of ZnO nanoparticles are strongly affected by their particle size and surface charge, highlighting the role of the physicochemical properties of nanoparticles to understand and predict their potential adverse effects on human.

  13. Force Fields and Point Charges for Crystal Structure Modeling

    OpenAIRE

    Svärd, Michael; Rasmuson, Åke C.

    2009-01-01

    Molecular simulation is increasingly used by chemical engineers and industrial chemists in process and product development. In particular, the possibility to predict the structure and stability of potential polymorphs of a substance is of tremendous interest to the pharmaceutical and specialty chemicals industry. Molecular mechanics modeling relies on the use of parametrized force fields and methods of assigning point charges to the atoms in the molecules. In commercial molecular simulation s...

  14. A preon model with hidden electric and magnetic type charges

    International Nuclear Information System (INIS)

    Pati, J.C.; Strathdee, J.

    1980-11-01

    The U(1) x U(1) binding forces in an earlier preonic composite model of quarks and leptons are interpreted as arising from hidden electric and magnetic type charges. The preons may possess intrinsic spin zero; the half-integer spins of the composites being contributed by the force field. The quark-lepton gauge symmetry is interpreted as an effective low-energy symmetry arising at the composite level. Some remarks are made regarding the possible composite nature of the graviton. (author)

  15. Method of impressing and reading out a surface charge on a multilayered detector structure

    International Nuclear Information System (INIS)

    Zermeno, A.; Marsh, L.M.; Cowart, R.W.

    1981-01-01

    A latent charge image is recorded on and reproduced from a multilayered detector. Firstly the detector is given a uniform surface charge on its photoconductive layer. This layer is then biased with an electric field of opposite polarity to the surface charge. The detector is then exposed to a modulated radiation flux to cause at least partial discharge of the photoconductive layer. The latent charge image of the modulated radiation flux is thus stored and later read by scanning the surface of the photoconductive layer with a small diameter photon beam to discharge further sequentially the photoconductive layer. The changing electrical potential of this discharge is detected and processed into a video signal by a processor for storage or display. This invention provides a method and apparatus capable of replacing conventional photographic and radiographic films. It also provides an X-ray sensing system which produces radiographic images of a patient using a lower radiation dosage. The output is an analog or digital video signal that may be displayed on a television monitor, recorded on film or directly stored or processed in a computer for image enhancement or pattern recognition. Other aspects are detailed. (U.K.)

  16. One-Step Synthesis of PEGylated Gold Nanoparticles with Tunable Surface Charge

    Directory of Open Access Journals (Sweden)

    Rares Stiufiuc

    2013-01-01

    Full Text Available The present work reports a rapid, simple and efficient one-step synthesis and detailed characterisation of stable aqueous colloids of gold nanoparticles (AuNPs coated with unmodified poly(ethyleneglycol (PEG molecules of different molecular weights and surface charges. By mixing and heating aqueous solutions of PEG with variable molecular chain and gold(III chloride hydrate (HAuCl4 in the presence of NaOH, we have successfully produced uniform colloidal 5 nm PEG coated AuNPs of spherical shape with tunable surface charge and an average diameter of 30 nm within a few minutes. It has been found out that PEGylated AuNPs provide optical enhancement of the characteristic vibrational bands of PEG molecules attached to the gold surface when they are excited with both visible (532 nm and NIR (785 nm laser lines. The surface enhanced Raman scattering (SERS signal does not depend on the length of the PEG molecular chain enveloping the AuNPs, and the stability of the colloid is not affected by the addition of concentrated salt solution (0.1 M NaCl, thus suggesting their potential use for in vitro and in vivo applications. Moreover, by gradually changing the chain length of the biopolymer, we were able to control nanoparticles’ surface charge from −28 to −2 mV, without any modification of the Raman enhancement properties and of the colloidal stability.

  17. Electrostatic Deformation of Liquid Surfaces by a Charged Rod and a Van de Graaff Generator

    OpenAIRE

    Slisko, Josip; García Molina, Rafael; Abril Sánchez, Isabel

    2014-01-01

    Authors of physics textbooks frequently use the deflection of a thin, vertically falling water jet by a charged balloon, 1–3 comb, 4–6 or rod 7–9 as a visually appealing and conceptually relevant example of electrostatic attraction. Nevertheless, no attempts are made to explore whether these charged bodies could cause visible deformation of a horizontal water surface. That being so, we were quite surprised when we discovered that a 19th-century French book 10 contained a drawing showing an ap...

  18. The dependence of the nuclear charge form factor on short range correlations and surface fluctuation effects

    International Nuclear Information System (INIS)

    Massen, S. E.; Garistov, V. P.; Grypeos, M. E.

    1996-01-01

    The effects of nuclear surface fluctuations on harmonic oscillator elastic charge form factor of light nuclei are investigated, simultaneously approximating the short-range correlations through a Jastrow correlation factor. Inclusion of the surface fluctuation effects within this description, by truncating the cluster expansion at the two-body part, is found to improve somewhat the fit to the elastic charge form-factor of 16 O and 40 Ca. However, the convergence of the cluster expansion is expected to deteriorate. An additional finding is that surface-fluctuation correlations produce a drastic change in the asymptotic behaviour of the point-proton form-factor, which now falls off quite slowly (i.e. as const.q -4 ) at large values of the momentum transfer q

  19. Wetting of a Charged Surface of Glassy Carbon by Molten Alkali-Metal Chlorides

    Science.gov (United States)

    Stepanov, V. P.

    2018-03-01

    Values of the contact angle of wetting of a surface of glassy carbon by molten chlorides of lithium, sodium, potassium, and cesium are measured by the meniscus weight method to determine the common factors of wettability of solid surfaces by ionic melts upon a change in the salt phase composition and a jump in electric potential. It is found that with a potential shift in the positive direction the shape of the curve of the contact angle's dependence on the potential varies upon substitution of one salt by another: the angle of wetting shrinks monotonously in lithium chloride but remains constant in molten cesium chloride. This phenomenon is explained by the hypothesis that the nature of the halide anion adsorption on the positively charged surface of an electrode is chemical and not electrostatic. It is shown that the adsorption process is accompanied by charge transfer through the interface, with covalent bonding between the adsorbent and adsorbate.

  20. Effect of the surface roughness on contact charging of polypropylene with mercury; Polypropylene to suigin tono sesshoku taiden ni oyobosu hyomen arasa no eikyo

    Energy Technology Data Exchange (ETDEWEB)

    Hori, Y.; Saito, K. [Nagoya Institute of Technology, Nagoya (Japan)

    2000-02-14

    The effect of the surface roughness on the contact charging of polypropylene with mercury has been studied by measuring the two-dimensional surface charge distribution. For each sample film, one half of its area was made rough by sandpaper, and the other half was left untreated. These two portions were charged by contacting them simultaneously with mercury, and the two-dimensional surface charge distribution was measured over the entire sample. Our observations show that the behavior of the contact charging clearly depends on physical roughness. The charge density on rough surface was lower than that on smooth surface. Moreover, when the surface was made exceedingly rough, no contact charging occurred. (author)

  1. Nanofabrication on a Si surface by slow highly charged ion impact

    International Nuclear Information System (INIS)

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

    2007-01-01

    We have observed surface chemical reactions which occur at the impact sites on a Si(1 1 1)-(7 x 7) surface and a highly oriented pyrolytic graphite (HOPG) surface bombarded by highly charged ions (HCIs) by using a scanning tunneling microscope (STM). Crater structures are formed on the Si(1 1 1)-(7 x 7) surface by single I 50+ -impacts. STM-observation for the early step of oxidation on the surface suggests that the impact site is so active that dangling bonds created by HCI impacts are immediately quenched by reaction with residual gas molecules. We show also the selective adsorption of organic molecules at a HCI-induced impact site on the HOPG surface

  2. Impact of nanosilver on various DNA lesions and HPRT gene mutations - effects of charge and surface coating

    Czech Academy of Sciences Publication Activity Database

    Huk, A.; Izak-Nau, E.; el Yamani, N.; Uggerud, H.; Vadset, M.; Zasońska, Beata Anna; Duschl, A.; Dusinska, M.

    2015-01-01

    Roč. 12, 24 July (2015), 25_1-25_20 ISSN 1743-8977 Institutional support: RVO:61389013 Keywords : silver nanomaterials * surface charge * surface coating Subject RIV: CD - Macromolecular Chemistry Impact factor: 8.649, year: 2015

  3. Implementation and interpretation of surface potential decay measurements on corona-charged non-woven fabrics

    International Nuclear Information System (INIS)

    Tabti, B; Antoniu, A; Plopeanu, M; Dascalescu, L; Yahiaoui, B; Bendahmane, B

    2011-01-01

    The aim of this paper is to discuss the peculiarities of the surface potential decay (SPD) curves obtained for certain non-woven media. The experiments were performed on samples of non-woven poly-propylene (PP) sheets, which are typically employed in the construction of air filters for heat, ventilation and air conditioning. The samples were in contact with a grounded plane, in order to: (1) ensure better charging and measurement reproducibility; (2) simulate the worst situation of practical interest. They were charged using either a high-voltage wire-type dual electrode or a triode-type electrode arrangement. The aspect of the SPD curves depends on the electrode configuration. When the electric field is strong enough, it can activate charge injection at the insulator-metal interface and extrinsic conduction.

  4. Implementation and interpretation of surface potential decay measurements on corona-charged non-woven fabrics

    Science.gov (United States)

    Tabti, B.; Antoniu, A.; Plopeanu, M.; Yahiaoui, B.; Bendahmane, B.; Dascalescu, L.

    2011-06-01

    The aim of this paper is to discuss the peculiarities of the surface potential decay (SPD) curves obtained for certain non-woven media. The experiments were performed on samples of non-woven poly-propylene (PP) sheets, which are typically employed in the construction of air filters for heat, ventilation and air conditioning. The samples were in contact with a grounded plane, in order to: (1) ensure better charging and measurement reproducibility; (2) simulate the worst situation of practical interest. They were charged using either a high-voltage wire-type dual electrode or a triode-type electrode arrangement. The aspect of the SPD curves depends on the electrode configuration. When the electric field is strong enough, it can activate charge injection at the insulator-metal interface and extrinsic conduction.

  5. Probing the surface charge on the basal planes of Kaolinite particles with high resolution Atomic Force Microscopy

    NARCIS (Netherlands)

    Kumar, Naveen; Andersson, M.P.; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther; Sîretanu, Igor

    2017-01-01

    High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl2 concentration. Using DLVO theory with charge regulation, we determine from the measured force–distance curves the surface

  6. Supercooled liquid dynamics for the charged hard-sphere model

    International Nuclear Information System (INIS)

    Lai, S.K.; Chang, S.Y.

    1994-08-01

    We study the dynamics of supercooled liquid and the liquid-glass transition by applying the mode coupling theory to the charged hard-sphere model. By exploiting the two independent parameters inherent in the charged hard-sphere system we examine structurally the subtle and competitive role played by the short-range hard-core correlation and the long-range Coulomb tail. It is found in this work that the long-range Coulombic charge factor effect is generally a less effective contribution to structure when the plasma parameter is less than 500 and becomes dominant when it is greater thereof. To extend our understanding of the supercooled liquid and the liquid-glass transition, an attempt is made to calculate and to give physical relevance to the mode-coupling parameters which are frequently used as mere fitting parameters in analysis of experiments on supercooled liquid systems. This latter information enables us to discuss the possible application of the model to a realistic system. (author). 22 refs, 4 figs

  7. Comparison of hospital charge prediction models for colorectal cancer patients: neural network vs. decision tree models.

    Science.gov (United States)

    Lee, Seung-Mi; Kang, Jin-Oh; Suh, Yong-Moo

    2004-10-01

    Analysis and prediction of the care charges related to colorectal cancer in Korea are important for the allocation of medical resources and the establishment of medical policies because the incidence and the hospital charges for colorectal cancer are rapidly increasing. But the previous studies based on statistical analysis to predict the hospital charges for patients did not show satisfactory results. Recently, data mining emerges as a new technique to extract knowledge from the huge and diverse medical data. Thus, we built models using data mining techniques to predict hospital charge for the patients. A total of 1,022 admission records with 154 variables of 492 patients were used to build prediction models who had been treated from 1999 to 2002 in the Kyung Hee University Hospital. We built an artificial neural network (ANN) model and a classification and regression tree (CART) model, and compared their prediction accuracy. Linear correlation coefficients were high in both models and the mean absolute errors were similar. But ANN models showed a better linear correlation than CART model (0.813 vs. 0.713 for the hospital charge paid by insurance and 0.746 vs. 0.720 for the hospital charge paid by patients). We suggest that ANN model has a better performance to predict charges of colorectal cancer patients.

  8. Interaction of a self-emulsifying lipid drug delivery system with the everted rat intestinal mucosa as a function of droplet size and surface charge.

    Science.gov (United States)

    Gershanik, T; Benzeno, S; Benita, S

    1998-06-01

    To investigate the interaction of positively charged self-emulsifying oil formulations (SEOF) following aqueous dilution as a function of resulting emulsion droplet charge and size with rat everted intestinal mucosa, adherent mucus layer and Peyer's patches, using cyclosporine A (CsA) as a lipophilic model drug. Droplet size determination (TEM technique) and zeta-potential measurements were used to characterize the resulting emulsions. For the ex vivo interaction study, the well-known rat intestine everted sac technique was used in combination with confocal microscopy. The positively charged oil droplets formed by SEOF dilutions at ratios of 1/50 and 1/10 elicited the stronger interaction with the mucosal surface. The positive charge of the smaller droplets was more readily neutralized, and even reversed in aqueous solutions containing moderate subphysiological mucin concentrations. Parameters such as droplet size, negativity of the epithelial mucosa potential and presence of the mucus layer on the epithelial surface affected drug mucosa uptake and the adhesion of the positively charged droplets to the rat intestinal mucosa. The enhanced electrostatic interactions of positively charged droplets with the mucosal surface are mostly responsible for the preferential uptake of CsA from the positively charged droplets as compared to negatively charged droplets irrespective of the experimental conditions used. The increased uptake of the CsA from the negatively charged oil droplets was consistent with the dilution extent, as expected, whereas in the positively charged droplets, an intermediate droplet size range was identified resulting in optimum drug uptake and clearly suggesting that drug uptake was not consistent with either dilution extent or droplet size.

  9. The role of surface charge in cellular uptake and cytotoxicity of medical nanoparticles

    Directory of Open Access Journals (Sweden)

    Fröhlich E

    2012-11-01

    Full Text Available Eleonore FröhlichCenter for Medical Research, Medical University of Graz, Graz, AustriaAbstract: Many types of nanoparticles (NPs are tested for use in medical products, particularly in imaging and gene and drug delivery. For these applications, cellular uptake is usually a prerequisite and is governed in addition to size by surface characteristics such as hydrophobicity and charge. Although positive charge appears to improve the efficacy of imaging, gene transfer, and drug delivery, a higher cytotoxicity of such constructs has been reported. This review summarizes findings on the role of surface charge on cytotoxicity in general, action on specific cellular targets, modes of toxic action, cellular uptake, and intracellular localization of NPs. Effects of serum and intercell type differences are addressed. Cationic NPs cause more pronounced disruption of plasma-membrane integrity, stronger mitochondrial and lysosomal damage, and a higher number of autophagosomes than anionic NPs. In general, nonphagocytic cells ingest cationic NPs to a higher extent, but charge density and hydrophobicity are equally important; phagocytic cells preferentially take up anionic NPs. Cells do not use different uptake routes for cationic and anionic NPs, but high uptake rates are usually linked to greater biological effects. The different uptake preferences of phagocytic and nonphagocytic cells for cationic and anionic NPs may influence the efficacy and selectivity of NPs for drug delivery and imaging.Keywords: endocytosis, plasma membrane, lysosomes, polystyrene particles, quantum dots, dendrimers

  10. The effects of two counterpropagating surface acoustic wave beams on single electron acoustic charge transport

    International Nuclear Information System (INIS)

    He Jianhong; Guo Huazhong; Song Li; Zhang Wei; Gao Jie; Lu Chuan

    2010-01-01

    We present a comprehensive study of the effects of two counterpropagating surface acoustic waves on the acoustoelectric current of single electron transport devices. A significant improvement in the accuracy of current quantization is achieved as a result of an additional surface acoustic wave beam. The experiments reveal the sinusoidally periodical modulation in the acoustoelectric current characteristic as a function of the relative phase of the two surface acoustic wave beams. Besides, by using standing surface acoustic waves, the acoustoelectric current is detected which we consider as the so-called anomalous acoustoelectric current produced by acoustic wave mechanical deformations. This kind current is contributed to one component of the acoustoelectric current in surface acoustic wave device, which could enable us to establish a more adequate description of acoustoelectric effects on single-electron acoustic charge transport.

  11. A Small Angle Neutron Scattering Study of Cylindrical nanoparticle with Controlled Surface Charge Density

    International Nuclear Information System (INIS)

    Kim, Tae-Hwan; Choi, Sung-Min; Kline, Steven R.

    2007-01-01

    Surfactant molecules in aqueous solution self assemble into various micellar structures such as sphere, rod, vesicle, and lamellar, above critical micelle concentration (CMC). Self-assembled surfactants systems, therefore, have been very popular as templates for preparing various nanostructured materials. Due to their dynamic nature, however, micellar structures are very susceptible to solution conditions such as temperature, concentration, pH and pressure, limiting their applications. In this study, we have developed rigid rod-like nanoparticles with controlled surface charge density by the free radical polymerization of cationic surfactants with polymerizable counterions, cetyltrimethylammonium 4- vinylbenzoate (CTVB), with varying concentration of sodium styrenesulfonate (NaSS). The structure and surface charge density of the nanoparticles were characterized by small angle neutron scattering (SANS) and zeta potential measurements

  12. A variable pressure method for characterizing nanoparticle surface charge using pore sensors.

    Science.gov (United States)

    Vogel, Robert; Anderson, Will; Eldridge, James; Glossop, Ben; Willmott, Geoff

    2012-04-03

    A novel method using resistive pulse sensors for electrokinetic surface charge measurements of nanoparticles is presented. This method involves recording the particle blockade rate while the pressure applied across a pore sensor is varied. This applied pressure acts in a direction which opposes transport due to the combination of electro-osmosis, electrophoresis, and inherent pressure. The blockade rate reaches a minimum when the velocity of nanoparticles in the vicinity of the pore approaches zero, and the forces on typical nanoparticles are in equilibrium. The pressure applied at this minimum rate can be used to calculate the zeta potential of the nanoparticles. The efficacy of this variable pressure method was demonstrated for a range of carboxylated 200 nm polystyrene nanoparticles with different surface charge densities. Results were of the same order as phase analysis light scattering (PALS) measurements. Unlike PALS results, the sequence of increasing zeta potential for different particle types agreed with conductometric titration.

  13. Energy spectra and charge states of light atoms scattered by solid surface

    International Nuclear Information System (INIS)

    Parilis, E.S.; Verleger, V.K.

    1980-01-01

    The theories of backscattering and charge state formation of light atoms (H, D, and He) for the energy range 1 keV 0 0 and theta. The dependence of epsilonsub(max) on theta determines the mean effective range for the scattering at the angle theta. The appearance of surface peaks in the energy spectra of neutrals below energy E 0 + , Hsup(*), and H - . (orig.)

  14. Development of GaN-based nanosensors using surface charge lithography

    International Nuclear Information System (INIS)

    Popa, Veaceslav; Braniste, Tudor; Volciuc, Olesea; Pavlidis, Dimitris; Sarua, Andrei; Kuball, Martin; Heard, Peter

    2011-01-01

    Semiconductor nanotechnology is a fast developing branch of modern engineering that offers perspectives for the development of electronic devices with superior parameters. A special and important niche in nanotechnology is allocated to the fabrication of nanosensors which are expected to exhibit higher sensitivity in comparison with classical microelectronic sensors. Various aspects of fabrication of GaN based nanosensors using Surface Charge Lithography are discussed and preliminary tests for gas sensors applications are presented.

  15. Space charge templates for high-current beam modeling

    Energy Technology Data Exchange (ETDEWEB)

    Vorobiev, Leonid G.; /Fermilab

    2008-07-01

    A computational method to evaluate space charge potential and gradients of charged particle beam in the presence of conducting boundaries, has been introduced. The three-dimensional (3D) field of the beam can be derived as a convolution of macro Green's functions (template fields), satisfying the same boundary conditions, as the original beam. Numerical experiments gave a confidence that space charge effects can be modeled by templates with enough accuracy and generality within dramatically faster computational times than standard combination: a grid density + Poisson solvers, realized in the most of Particle in Cell codes. The achieved rapidity may significantly broaden the high-current beam design space, making the optimization in automatic mode possible, which so far was only feasible for simplest self-field formulations such as rms envelope equations. The template technique may be used as a standalone program, or as an optional field solver in existing beam dynamics codes both in one-passage structures and in rings.

  16. Modeling Framework and Results to Inform Charging Infrastructure Investments

    Energy Technology Data Exchange (ETDEWEB)

    Melaina, Marc W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wood, Eric W [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-09-01

    The plug-in electric vehicle (PEV) market is experiencing rapid growth with dozens of battery electric (BEV) and plug-in hybrid electric (PHEV) models already available and billions of dollars being invested by automotive manufacturers in the PEV space. Electric range is increasing thanks to larger and more advanced batteries and significant infrastructure investments are being made to enable higher power fast charging. Costs are falling and PEVs are becoming more competitive with conventional vehicles. Moreover, new technologies such as connectivity and automation hold the promise of enhancing the value proposition of PEVs. This presentation outlines a suite of projects funded by the U.S. Department of Energy's Vehicle Technology Office to conduct assessments of the economic value and charging infrastructure requirements of the evolving PEV market. Individual assessments include national evaluations of PEV economic value (assuming 73M PEVs on the road in 2035), national analysis of charging infrastructure requirements (with community and corridor level resolution), and case studies of PEV ownership in Columbus, OH and Massachusetts.

  17. Influence of carbonate intercalation in the surface-charging behavior of Zn-Cr layered double hydroxides

    Energy Technology Data Exchange (ETDEWEB)

    Rojas, R., E-mail: rrojas@mail.fcq.unc.edu.ar [INFIQC, Departamento de Fisicoquimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, Ciudad Universitaria, 5000 Cordoba (Argentina); Barriga, C. [Departamento de Quimica Inorganica e Ingenieria Quimica, Edificio Marie Curie, Campus de Rabanales, Universidad de Cordoba, 14071 Cordoba (Spain); De Pauli, C.P. [INFIQC, Departamento de Fisicoquimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, Ciudad Universitaria, 5000 Cordoba (Argentina); Avena, M.J. [Departamento de Quimica, Universidad Nacional del Sur, Avenida Alem 1253, 8000 Bahia Blanca (Argentina)

    2010-01-15

    The influence of interlayer composition in the surface charge and reactivity of layered double hydroxides (LDHs) has been explored. With this purpose, a chloride-intercalated Zn-Cr-LDH has been synthesized by the constant pH coprecipitation method and afterwards exchanged with carbonate to obtain solids with different Cl{sup -}/CO{sub 3}{sup 2-} ratios. The solids structure has been characterized by elemental chemical analysis, powder X-ray diffraction and infrared spectroscopy, while its surface-charging behavior and reactivity have been studied by acid-base potentiometric titrations and electrophoretic mobility determinations. The chloride-intercalated sample shows an increasing hydroxyl adsorption with increasing pH and decreasing support electrolyte concentration and the particles present positive electrophoretic mobility in the measured pH range. As carbonate content increases in the samples, the total OH{sup -} uptake diminishes and the samples show an isoelectric point at pH around 10. When the gallery is totally occupied by carbonate anions, the OH uptake vs. pH curves registered at different electrolyte concentrations merge at around pH 10. A LDH-water interface model has been used to give an interpretation to the experimental data. The model indicates that as carbonate content increases, the sample behavior becomes similar to that of a metal (hydr)oxide and that surface (bi)carbonate anions undergo acid-base reactions.

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

    Science.gov (United States)

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

    2015-02-07

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

  19. Developing an optical chopper-modulated capacitive probe for measuring surface charge.

    Science.gov (United States)

    Ugolini, D; McKinney, R; Harry, G M

    2007-04-01

    Gravitational-wave observatories such as Laser Interferometer Gravitational-Wave Observatory (LIGO) use suspended optics in a Michelson interferometer configuration to measure strains in space between 10 Hz and 3 kHz. One potential noise source in this frequency range is the buildup and motion of surface charge on the optics, which can generate fluctuating electric fields, interfere with position control, and reduce reflectance by attracting dust to the optical surface. We have developed a capacitive probe to measure the magnitude and relaxation time of surface charge deposited on smaller test optics in high vacuum ( approximately 10(-5) Torr). Our device modulates capacitance with a tuning-fork optical chopper between probe and sample, chosen for vacuum compatibility and minimal cost. We have found that the probe has a resolution of (3.5+/-0.5)x10(5) e(-)cm(2) in air, on the order of charging levels that could contribute noise to Advanced LIGO, and sufficient for measuring relaxation times on test optics.

  20. CPM : A Deformable Model for Shape Recovery and Segmentation Based on Charged Particles

    NARCIS (Netherlands)

    Jalba, Andrei C.; Wilkinson, Michael H.F.; Roerdink, Jos B.T.M.

    2004-01-01

    A novel, physically motivated deformable model for shape recovery and segmentation is presented. The model, referred to as the charged-particle model (CPM), is inspired by classical electrodynamics and is based on a simulation of charged particles moving in an electrostatic field. The charges are

  1. Study on Impact of Electric Vehicles Charging Models on Power Load

    Science.gov (United States)

    Cheng, Chen; Hui-mei, Yuan

    2017-05-01

    With the rapid increase in the number of electric vehicles, which will lead the power load on grid increased and have an adversely affect. This paper gives a detailed analysis of the following factors, such as scale of the electric cars, charging mode, initial charging time, initial state of charge, charging power and other factors. Monte Carlo simulation method is used to compare the two charging modes, which are conventional charging and fast charging, and MATLAB is used to model and simulate the electric vehicle charging load. The results show that compared with the conventional charging mode, fast charging mode can meet the requirements of fast charging, but also bring great load to the distribution network which will affect the reliability of power grid.

  2. A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale

    Science.gov (United States)

    Cheung, James; Frischknecht, Amalie L.; Perego, Mauro; Bochev, Pavel

    2017-11-01

    We develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the Poisson-Nernst-Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away from these regions the PNP equations provide an acceptable representation of the ionic system. We formulate the hybrid approach in two stages. The first stage defines a coupled hybrid model in which the PNP and cDFT equations act independently on two overlapping domains, subject to suitable interface coupling conditions. At the second stage we apply the principles of the alternating Schwarz method to the hybrid model by using the interface conditions to define the appropriate boundary conditions and volume constraints exchanged between the PNP and the cDFT subdomains. Numerical examples with two representative examples of ionic systems demonstrate the numerical properties of the method and its potential to reduce the computational cost of a full cDFT calculation, while retaining the accuracy of the latter near the charged surfaces.

  3. Conformally parametrized surfaces associated with CPN-1 sigma models

    International Nuclear Information System (INIS)

    Grundland, A M; Hereman, W A; Yurdusen, I-dot

    2008-01-01

    Two-dimensional parametrized surfaces immersed in the su(N) algebra are investigated. The focus is on surfaces parametrized by solutions of the equations for the CP N-1 sigma model. The Lie-point symmetries of the CP N-1 model are computed for arbitrary N. The Weierstrass formula for immersion is determined and an explicit formula for a moving frame on a surface is constructed. This allows us to determine the structural equations and geometrical properties of surfaces in R N 2 -1 . The fundamental forms, Gaussian and mean curvatures, Willmore functional and topological charge of surfaces are given explicitly in terms of any holomorphic solution of the CP 2 model. The approach is illustrated through several examples, including surfaces immersed in low-dimensional su(N) algebras

  4. Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

    Science.gov (United States)

    Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

    2017-09-01

    We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B ) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 ×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γ B charge pairs. We model intrinsic p K values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of p K values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic p K values for isolated γ B molecules and we calculate the probabilities of leading proton occupancy configurations, for 4 screening lengths from 6 to 20 Å. We select the interior dielectric value to model γ B titration data. At p H 7.1 and Debye length 6.0 Å, on a given γ B molecule the predicted top occupancy pattern is present nearly 20% of the time, and 90% of the time one or another of the first 100 patterns will be present. Many of these occupancy patterns differ in net charge sign as well as in surface voltage profile. We illustrate how charge pattern probabilities deviate from the multinomial distribution that would result from use of effective p K values alone and estimate the extents to which γ B charge pattern distributions broaden at lower p H and narrow as ionic strength is lowered. These results suggest that for accurate modeling of orientation-dependent γ B -γ B interactions, consideration of numerous pairs of proton occupancy patterns will be needed.

  5. The surface charge of oxides and its role in deposition and transport of radioactivity in water-cooled nuclear reactors

    International Nuclear Information System (INIS)

    Tewari, P.H.; Campbell, A.B.

    1972-01-01

    The role of surface charges in the deposition of suspended oxides on surfaces is discussed. Results of deposition of corrosion-product oxides on surfaces at room temperature and 200 o C are reported. These, together with results of the specific adsorption of Co(II) on negatively charged Fe 3 O 4 suspensions are used to explain the growth of Co-60 radiation fields in water-cooled reactors. (author)

  6. Theoretical model of fast electron emission from surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Reinhold, C.; Burgdoerfer, J. [Univ. of Tennessee, Knoxville, TN (United States)]|[Oak Ridge National Laboratory, TN (United States)

    1993-05-01

    Electron emission in glancing-angle ion-surface collisions has become a focus of ion-surface interactions. Electron spectra can provide detailed information on the above surface neutralization dynamics of multiply charged ions, the electronic structure of the surface (surface density of states), and the long-ranged image interactions near the surface. Recent experiments have found that the convoy peak, well known from ion-atom and ion-solid collisions, is dramatically altered. The peak is broadened and shifted in energy which has been attributed to dynamical image interactions. We present a microscopic model for the emission of fast electrons in glancing-angle surface collisions. A classical trajectory Monte Carlo approach is utilized to calculate the evolution of electrons in the presence of their self image, the projectile Coulomb field and the image potential induced by the projectile. The excitation of collective surface modes is also incorporated.

  7. 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.

  8. Surface EXAFS - A mathematical model

    International Nuclear Information System (INIS)

    Bateman, J.E.

    2002-01-01

    Extended X-ray absorption fine structure (EXAFS) studies are a powerful technique for studying the chemical environment of specific atoms in a molecular or solid matrix. The study of the surface layers of 'thick' materials introduces special problems due to the different escape depths of the various primary and secondary emission products which follow X-ray absorption. The processes are governed by the properties of the emitted fluorescent photons or electrons and of the material. Their interactions can easily destroy the linear relation between the detected signal and the absorption cross-section. Also affected are the probe depth within the surface and the background superimposed on the detected emission signal. A general mathematical model of the escape processes is developed which permits the optimisation of the detection modality (X-rays or electrons) and the experimental variables to suit the composition of any given surface under study

  9. Enhanced biomimic bactericidal surfaces by coating with positively-charged ZIF nano-dagger arrays.

    Science.gov (United States)

    Yuan, Yuan; Zhang, Yugen

    2017-10-01

    Cicada wing surfaces are covered with dense patterns of nano-pillar structure that prevent bacterial growth by rupturing adhered microbial cells. To mimic the natural nano-pillar structure, we developed a general and simple method to grow metal organic framework (MOF) nano-dagger arrays on a wide range of surfaces. These nano-daggers possess high bactericidal activity, with log reduction >7 for Escherichia coli and Staphylococcus aureus. It was hypothesized that the positively-charged ZIF-L nano-dagger surfaces enhance bacterial cell adhesion, facilitating selective and efficient bacteria killing by the rigid and sharp nano-dagger tips. This research provides a safe and clean antimicrobial surface technology which does not require external chemicals and will not cause drug resistance. Copyright © 2017 Elsevier Inc. All rights reserved.

  10. Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

    Science.gov (United States)

    Jiang, Hao; Moultos, Othonas A; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

    2016-02-11

    A polarizable intermolecular potential model using three classical Drude oscillators on the atomic sites has been developed for CO2. The model is rigid with bond lengths and molecular geometries set to their experimental values. Electrostatic interactions are represented by three Gaussian charges connected to the molecular frame by harmonic springs. Nonelectrostatic interactions are represented by the Buckingham exponential-6 potential, with potential parameters optimized to vapor-liquid equilibria (VLE) data. A nonpolarizable CO2 model that shares the other ingredients of the polarizable model was also developed and optimized to VLE data. Gibbs ensemble Monte Carlo and molecular dynamics simulations were used to evaluate the two models with respect to a variety of thermodynamic and transport properties, including the enthalpy of vaporization, second virial coefficient, density in the one-phase fluid region, isobaric and isochoric heat capacities, radial distribution functions, self-diffusion coefficient, and shear viscosity. Excellent agreement between model predictions and experimental data was found for all properties studied. The polarizable and nonpolarizable models provide a similar representation of CO2 properties, which indicates that the properties of pure CO2 fluid are not strongly affected by polarization. The polarizable model, which has an order of magnitude higher computational cost than the nonpolarizable model, will likely be useful for the study of a mixture of CO2 and polar components for which polarization is important.

  11. Numerical and experimental investigation on static electric charge model at stable cone-jet region

    Science.gov (United States)

    Hashemi, Ali Reza; Pishevar, Ahmad Reza; Valipouri, Afsaneh; Pǎrǎu, Emilian I.

    2018-03-01

    In a typical electro-spinning process, the steady stretching process of the jet beyond the Taylor cone has a significant effect on the dimensions of resulting nanofibers. Also, it sets up the conditions for the onset of the bending instability. The focus of this work is the modeling and simulation of the initial stable jet phase seen during the electro-spinning process. The perturbation method was applied to solve hydrodynamic equations, and the electrostatic equation was solved by a boundary integral method. These equations were coupled with the stress boundary conditions derived appropriate at the fluid-fluid interface. Perturbation equations were discretized by the second-order finite difference method, and the Newton method was implemented to solve the discretized nonlinear system. Also, the boundary element method was utilized to solve the electrostatic equation. In the theoretical study, the fluid is described as a leaky dielectric with charges only on the jet surface in dielectric air. In this study, electric charges were modeled as static. Comparison of numerical and experimental results shows that at low flow rates and high electric field, good agreement was achieved because of the superior importance of the charge transport by conduction rather than convection and charge concentration. In addition, the effect of unevenness of the electric field around the nozzle tip was experimentally studied through plate-plate geometry as well as point-plate geometry.

  12. Flocculation of Clay Colloids Induced by Model Polyelectrolytes: Effects of Relative Charge Density and Size.

    Science.gov (United States)

    Sakhawoth, Yasine; Michot, Laurent J; Levitz, Pierre; Malikova, Natalie

    2017-10-06

    Flocculation and its tuning are of utmost importance in the optimization of several industrial protocols in areas such as purification of waste water and civil engineering. Herein, we studied the polyelectrolyte-induced flocculation of clay colloids on a model system consisting of purified clay colloids of well-defined size fractions and ionene polyelectrolytes presenting regular and tunable chain charge density. To characterize ionene-induced clay flocculation, we turned to the combination of light absorbance (turbidity) and ζ-potential measurements, as well as adsorption isotherms. Our model system allowed us to identify the exact ratio of positive and negative charges in clay-ionene mixtures, the (c+/c-) ratio. For all samples studied, the onset of efficient flocculation occurred consistently at c+/c- ratios significantly below 1, which indicated the formation of highly ionene-deficient aggregates. At the same time, the ζ-potential measurements indicated an apparent zero charge on such aggregates. Thus, the ζ-potential values could not provide the stoichiometry inside the clay-ionene aggregates. The early onset of flocculation in clay-ionene mixtures is reminiscent of the behavior of multivalent salts and contrasts that of monovalent salts, for which a large excess amount of ions is necessary to achieve flocculation. Clear differences in the flocculation behavior are visible as a function of the ionene charge density, which governs the conformation of the ionene chains on the clay surface. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Adsorption of tetracycline on kaolinite with pH-dependent surface charges.

    Science.gov (United States)

    Li, Zhaohui; Schulz, Laura; Ackley, Caren; Fenske, Nancy

    2010-11-01

    Kaolinite is a major type of clay minerals in soils of warm and humid climate. Although it has a much lower cation exchange capacity (CEC) and specific surface area compared to swelling clays, its ubiquitous existence as well as its pH-dependent surface charge makes it an important component to study the interactions between contaminants and soils. Tetracycline (TC) is a group of broad spectrum antibiotics used extensively in human and veterinary medicine. It has a high aqueous solubility and a long environmental half-life. In this study, the interactions between TC and kaolinite in aqueous solution were investigated in batch tests and supplemented by FTIR analyses. The adsorption of TC on kaolinite was mainly on the external surfaces via cation exchange as confirmed by stoichiometric desorption of exchangeable cations and simultaneous adsorption of H(+) rather than due to complexation. Under acidic conditions, a reduction in surface charge, thus the CEC, resulted in more desorption of exchangeable cations compared to TC adsorption. Fitting of the experimental data to the adsorption of different species revealed that TC(+) accounted for 4/5 of the total TC adsorbed with the remaining by zwitterion TC(0), possible via hydrogen bonding. At higher temperature, the pKa2 and pKa3 values seem to shift a pH unit lower. Due to its pH-dependent charge of kaolinite, TC adsorption is more pH dependent. The TC adsorption capacity on kaolinite was much lower compared to that on swelling clays. However, the adsorption rate constant was faster than that on swelling clays owing to surface adsorption instead of intercalation. Despite its low TC adsorption capacity, the ubiquitous existence of kaolinite in soils of warm climate may play a vital role in the fate and transport of TC in these soils. Copyright 2010 Elsevier Inc. All rights reserved.

  14. Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

    Science.gov (United States)

    Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

    2018-01-01

    We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 × 54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γB charge pairs. We model intrinsic pK values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of pK values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic pK values for isolated γB molecules and we calculate the probabilities of leading proton occupancy configurations, for 4 charge sign as well as in surface voltage profile. We illustrate how charge pattern probabilities deviate from the multinomial distribution that would result from use of effective pK values alone and estimate the extents to which γB charge pattern distributions broaden at lower pH and narrow as ionic strength is lowered. These results suggest that for accurate modeling of orientation-dependent γB-γB interactions, consideration of numerous pairs of proton occupancy patterns will be needed. PMID:29346981

  15. Influence of solvent polarization and non-uniform ion size on electrostatic properties between charged surfaces in an electrolyte solution

    Science.gov (United States)

    Sin, Jun-Sik

    2017-12-01

    In this paper, we study electrostatic properties between two similar or oppositely charged surfaces immersed in an electrolyte solution by using the mean-field approach accounting for solvent polarization and non-uniform size effects. Applying a free energy formalism accounting for unequal ion sizes and orientational ordering of water dipoles, we derive coupled and self-consistent equations to calculate electrostatic properties between charged surfaces. Electrostatic properties for similarly charged surfaces depend on the counterion size but not on the coion size. Moreover, electrostatic potential and osmotic pressure between similarly charged surfaces are found to be increased with increasing counterion size. On the other hand, the corresponding ones between oppositely charged surfaces are related to both sizes of positive and negative ions. For oppositely charged surfaces, the electrostatic potential, number density of solvent molecules, and relative permittivity of an electrolyte having unequal ion sizes are not symmetric about the centerline between the charged surfaces. For either case, the consideration of solvent polarization results in a decrease in the electrostatic potential and the osmotic pressure compared to the case without the effect.

  16. Reversal of negative charges on the surface of Escherichia coli thioredoxin: pockets versus protrusions.

    Science.gov (United States)

    Mancusso, Romina; Cruz, Eduardo; Cataldi, Marcela; Mendoza, Carla; Fuchs, James; Wang, Hsin; Yang, Xiaomin; Tasayco, María Luisa

    2004-04-06

    Recent studies of proteins with reversed charged residues have demonstrated that electrostatic interactions on the surface can contribute significantly to protein stability. We have used the approach of reversing negatively charged residues using Arg to evaluate the effect of the electrostatics context on the transition temperature (T(m)), the unfolding Gibbs free energy change (DeltaG), and the unfolding enthalpy change (DeltaH). We have reversed negatively charged residues at a pocket (Asp9) and protrusions (Asp10, Asp20, Glu85), all located in interconnecting segments between elements of secondary structure on the surface of Arg73Ala Escherichia coli thioredoxin. DSC measurements indicate that reversal of Asp in a pocket (Asp9Arg/Arg73Ala, DeltaT(m) = -7.3 degrees C) produces a larger effect in thermal stability than reversal at protrusions: Asp10Arg/Arg73Ala, DeltaT(m) = -3.1 degrees C, Asp20Arg/Arg73Ala, DeltaT(m) = 2.0 degrees C, Glu85Arg/Arg73Ala, DeltaT(m) = 3.9 degrees ). The 3D structure of thioredoxin indicates that Asp20 and Glu85 have no nearby charges within 8 A, while Asp9 does not only have Asp10 as sequential neighbor, but it also forms a 5-A long-range ion pair with the solvent-exposed Lys69. Further DSC measurements indicate that neutralization of the individual charges of the ion pair Asp9-Lys69 with nonpolar residues produces a significant decrease in stability in both cases: Asp9Ala/Arg73Ala, DeltaT(m) = -3.7 degrees C, Asp9Met/Arg73Ala, DeltaT(m) = -5.5 degrees C, Lys69Leu/Arg73Ala, DeltaT(m) = -5.1 degrees C. However, thermodynamic analysis shows that reversal or neutralization of Asp9 produces a 9-15% decrease in DeltaH, while both reversal of Asp at protrusions and neutralization of Lys69 produce negligible changes. These results correlate well with the NMR analysis, which demonstrates that only the substitution of Asp9 produces extensive conformational changes and these changes occur in the surroundings of Lys69. Our results led us to

  17. Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy

    Science.gov (United States)

    2017-01-01

    High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl2 concentration. Using DLVO theory with charge regulation, we determine from the measured force–distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca2+ ion adsorption, while Cl– adsorption at higher CaCl2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl– ions will co-adsorb, thereby changing the observed ordered surface structure. PMID:29140711

  18. A Massless-Point-Charge Model for the Electron

    Directory of Open Access Journals (Sweden)

    Daywitt W. C.

    2010-04-01

    Full Text Available "It is rather remarkable that the modern concept of electrodynamics is not quite 100 years old and yet still does not rest firmly upon uniformly accepted theoretical foundations. Maxwell's theory of the electromagnetic field is firmly ensconced in modern physics, to be sure, but the details of how charged particles are to be coupled to this field remain somewhat uncertain, despite the enormous advances in quantum electrodynamics over the past 45 years. Our theories remain mathematically ill-posed and mired in conceptual ambiguities which quantum mechanics has only moved to another arena rather than resolve. Fundamentally, we still do not understand just what is a charged particle" (Grandy W.T. Jr. Relativistic quantum mechanics of leptons and fields. Kluwer Academic Publishers, Dordrecht-London, 1991, p.367. As a partial answer to the preceeding quote, this paper presents a new model for the electron that combines the seminal work of Puthoff with the theory of the Planck vacuum (PV, the basic idea for the model following from Puthoff with the PV theory adding some important details.

  19. Extracting dielectric fixed charge density on highly doped crystalline-silicon surfaces using photoconductance measurements

    Science.gov (United States)

    To, A.; Hoex, B.

    2017-11-01

    A novel method for the extraction of fixed interface charge, Qf, and the surface recombination parameters, Sn0 and Sp0, from the injection-level dependent effective minority carrier lifetime measurements is presented. Unlike conventional capacitance-voltage measurements, this technique can be applied to highly doped surfaces provided the surface carrier concentration transitions into strong depletion or inversion with increased carrier injection. By simulating the injection level dependent Auger-corrected inverse lifetime curve of symmetrically passivated and diffused samples after sequential annealing and corona charging, it was revealed that Qf, Sn0, and Sp0 have unique signatures. Therefore, these important electronic parameters, in some instances, can independently be resolved. Furthermore, it was shown that this non-linear lifetime behaviour is exhibited on both p-type and n-type diffused inverted surfaces, by demonstrating the approach with phosphorous diffused n+pn+ structures and boron diffused p+np+ structures passivated with aluminium oxide (AlOx) and silicon nitride, respectively (SiNx). The results show that the approximation of a mid-gap Shockley-Read-Hall defect level with equal capture cross sections is able to, in the samples studied in this work, reproduce the observed injection level dependent lifetime behaviour.

  20. A model and simulation of fast space charge pulses in polymers

    Science.gov (United States)

    Lv, Zepeng; Rowland, Simon M.; Wu, Kai

    2017-11-01

    The transport of space charge packets across polyethylene and epoxy resin in high electric fields has been characterized as fast or slow depending on packet mobility. Several explanations for the formation and transport of slow space charge packets have been proposed, but the origins of fast space charge pulses, with mobilities above 10-11 m2 V-1 s-1, are unclear. In one suggested model, it is assumed that the formation of fast charge pulses is due to discontinuous electromechanical compression and charge injection at the electrode-insulation interface, and their transport is related to corresponding relaxation processes. In that model, charges travel as a pulse because of group polarization. This paper provides an alternative model based on the reduction of charge carrier activation energy due to charge density triggered polymer chain movement and subsequent chain relaxation times. The generation and transport of fast charge pulses are readily simulated by a bipolar charge transport model with three additional parameters: reduced activation energy, charge density threshold, and chain relaxation time. Such a model is shown to reproduce key features of fast space charge pulses including speed, duration, repetition rate and pulse size. This model provides the basis for a deep understanding of the physical origins of fast space charge pulses in polymers.

  1. Plasma surface treatment to improve surface charge accumulation and dissipation of epoxy resin exposed to DC and nanosecond-pulse voltages

    Science.gov (United States)

    Zhang, Cheng; Lin, Haofan; Zhang, Shuai; Xie, Qin; Ren, Chengyan; Shao, Tao

    2017-10-01

    In this paper, deposition by non-thermal plasma is used as a surface modification technique to change the surface characteristics of epoxy resin exposed to DC and nanosecond-pulse voltages. The corresponding surface characteristics in both cases of DC and nanosecond-pulse voltages before and after the modification are compared and investigated. The measurement of the surface potential provides the surface charge distribution, which is used to show the accumulation and dissipation process of the surface charges. Morphology observations, chemical composition and electrical parameters measurements are used to evaluate the treatment effects. The experimental results show that, before the plasma treatment, the accumulated surface charges in the case of the DC voltage are more than that in the case of the nanosecond-pulse voltage. Moreover, the decay rate of the surface charges for the DC voltage is higher than that for the nanosecond-pulse voltage. However, the decay rate is no more than 41% after 1800 s for both types of voltages. After the plasma treatment, the maximum surface potentials decrease to 57.33% and 32.57% of their values before treatment for the DC and nanosecond-pulse voltages, respectively, indicating a decrease in the accumulated surface charges. The decay rate exceeds 90% for both types of voltages. These changes are mainly attributed to a change in the surface nanostructure, an increase in conductivity, and a decrease in the depth of energy level.

  2. Plasma surface treatment to improve surface charge accumulation and dissipation of epoxy resin exposed to DC and nanosecond-pulse voltages

    International Nuclear Information System (INIS)

    Zhang, Cheng; Lin, Haofan; Zhang, Shuai; Ren, Chengyan; Shao, Tao; Xie, Qin

    2017-01-01

    In this paper, deposition by non-thermal plasma is used as a surface modification technique to change the surface characteristics of epoxy resin exposed to DC and nanosecond-pulse voltages. The corresponding surface characteristics in both cases of DC and nanosecond-pulse voltages before and after the modification are compared and investigated. The measurement of the surface potential provides the surface charge distribution, which is used to show the accumulation and dissipation process of the surface charges. Morphology observations, chemical composition and electrical parameters measurements are used to evaluate the treatment effects. The experimental results show that, before the plasma treatment, the accumulated surface charges in the case of the DC voltage are more than that in the case of the nanosecond-pulse voltage. Moreover, the decay rate of the surface charges for the DC voltage is higher than that for the nanosecond-pulse voltage. However, the decay rate is no more than 41% after 1800 s for both types of voltages. After the plasma treatment, the maximum surface potentials decrease to 57.33% and 32.57% of their values before treatment for the DC and nanosecond-pulse voltages, respectively, indicating a decrease in the accumulated surface charges. The decay rate exceeds 90% for both types of voltages. These changes are mainly attributed to a change in the surface nanostructure, an increase in conductivity, and a decrease in the depth of energy level. (paper)

  3. Characterization of size, surface charge, and agglomeration state of nanoparticle dispersions for toxicological studies

    International Nuclear Information System (INIS)

    Jiang Jingkun; Oberdoerster, Guenter; Biswas, Pratim

    2009-01-01

    Characterizing the state of nanoparticles (such as size, surface charge, and degree of agglomeration) in aqueous suspensions and understanding the parameters that affect this state are imperative for toxicity investigations. In this study, the role of important factors such as solution ionic strength, pH, and particle surface chemistry that control nanoparticle dispersion was examined. The size and zeta potential of four TiO 2 and three quantum dot samples dispersed in different solutions (including one physiological medium) were characterized. For 15 nm TiO 2 dispersions, the increase of ionic strength from 0.001 M to 0.1 M led to a 50-fold increase in the hydrodynamic diameter, and the variation of pH resulted in significant change of particle surface charge and the hydrodynamic size. It was shown that both adsorbing multiply charged ions (e.g., pyrophosphate ions) onto the TiO 2 nanoparticle surface and coating quantum dot nanocrystals with polymers (e.g., polyethylene glycol) suppressed agglomeration and stabilized the dispersions. DLVO theory was used to qualitatively understand nanoparticle dispersion stability. A methodology using different ultrasonication techniques (bath and probe) was developed to distinguish agglomerates from aggregates (strong bonds), and to estimate the extent of particle agglomeration. Probe ultrasonication performed better than bath ultrasonication in dispersing TiO 2 agglomerates when the stabilizing agent sodium pyrophosphate was used. Commercially available Degussa P25 and in-house synthesized TiO 2 nanoparticles were used to demonstrate identification of aggregated and agglomerated samples.

  4. Surface structure modification of single crystal graphite after slow, highly charged ion irradiation

    Science.gov (United States)

    Alzaher, I.; Akcöltekin, S.; Ban-d'Etat, B.; Manil, B.; Dey, K. R.; Been, T.; Boduch, P.; Rothard, H.; Schleberger, M.; Lebius, H.

    2018-04-01

    Single crystal graphite was irradiated by slow, highly charged ions. The modification of the surface structure was studied by means of Low-Energy Electron Diffraction. The observed damage cross section increases with the potential energy, i.e. the charge state of the incident ion, at a constant kinetic energy. The potential energy is more efficient for the damage production than the kinetic energy by more than a factor of twenty. Comparison with earlier results hints to a strong link between early electron creation and later target atom rearrangement. With increasing ion fluence, the initially large-scale single crystal is first transformed into μ m-sized crystals, before complete amorphisation takes place.

  5. Design of asymmetric particles containing a charged interior and a neutral surface charge: comparative study on in vivo circulation of polyelectrolyte microgels.

    Science.gov (United States)

    Chen, Kai; Xu, Jing; Luft, J Christopher; Tian, Shaomin; Raval, Jay S; DeSimone, Joseph M

    2014-07-16

    Lowering the modulus of hydrogel particles could enable them to bypass in vivo physical barriers that would otherwise filter particles with similar size but higher modulus. Incorporation of electrolyte moieties into the polymer network of hydrogel particles to increase the swelling ratio is a straightforward and quite efficient way to decrease the modulus. In addition, charged groups in hydrogel particles can also help secure cargoes. However, the distribution of charged groups on the surface of a particle can accelerate the clearance of particles. Herein, we developed a method to synthesize highly swollen microgels of precise size with near-neutral surface charge while retaining interior charged groups. A strategy was employed to enable a particle to be highly cross-linked with very small mesh size, and subsequently PEGylated to quench the exterior amines only without affecting the internal amines. Acidic degradation of the cross-linker allows for swelling of the particles to microgels with a desired size and deformability. The microgels fabricated demonstrated extended circulation in vivo compared to their counterparts with a charged surface, and could potentially be utilized in in vivo applications including as oxygen carriers or nucleic acid scavengers.

  6. The Effect of Superparamagnetic Iron Oxide Nanoparticle Surface Charge on Antigen Cross-Presentation.

    Science.gov (United States)

    Mou, Yongbin; Xing, Yun; Ren, Hongyan; Cui, Zhihua; Zhang, Yu; Yu, Guangjie; Urba, Walter J; Hu, Qingang; Hu, Hongming

    2017-12-01

    Magnetic nanoparticles (NPs) of superparamagnetic iron oxide (SPIO) have been explored for different kinds of applications in biomedicine, mechanics, and information. Here, we explored the synthetic SPIO NPs as an adjuvant on antigen cross-presentation ability by enhancing the intracellular delivery of antigens into antigen presenting cells (APCs). Particles with different chemical modifications and surface charges were used to study the mechanism of action of antigen delivery. Specifically, two types of magnetic NPs, γFe 2 O 3 /APTS (3-aminopropyltrimethoxysilane) NPs and γFe 2 O 3 /DMSA (meso-2, 3-Dimercaptosuccinic acid) NPs, with the same crystal structure, magnetic properties, and size distribution were prepared. Then, the promotion of T-cell activation via dendritic cells (DCs) was compared among different charged antigen coated NPs. Moreover, the activation of the autophagy, cytosolic delivery of the antigens, and antigen degradation mediated by the proteasome and lysosome were measured. Our results indicated that positive charged γFe 2 O 3 /APTS NPs, but not negative charged γFe 2 O 3 /DMSA NPs, enhanced the cross-presentation ability of DCs. Increased cross-presentation ability induced by γFe 2 O 3 /APTS NPs was associated with increased cytosolic antigen delivery. On the contrary, γFe 2 O 3 /DMSA NPs was associated with rapid autophagy. Overall, our results suggest that antigen delivered in cytoplasm induced by positive charged particles is beneficial for antigen cross-presentation and T-cell activation. NPs modified with different chemistries exhibit diverse biological properties and differ greatly in their adjuvant potentials. Thus, it should be carefully considered many different effects of NPs to design effective and safe adjuvants.

  7. The Effect of Superparamagnetic Iron Oxide Nanoparticle Surface Charge on Antigen Cross-Presentation

    Science.gov (United States)

    Mou, Yongbin; Xing, Yun; Ren, Hongyan; Cui, Zhihua; Zhang, Yu; Yu, Guangjie; Urba, Walter J.; Hu, Qingang; Hu, Hongming

    2017-01-01

    Magnetic nanoparticles (NPs) of superparamagnetic iron oxide (SPIO) have been explored for different kinds of applications in biomedicine, mechanics, and information. Here, we explored the synthetic SPIO NPs as an adjuvant on antigen cross-presentation ability by enhancing the intracellular delivery of antigens into antigen presenting cells (APCs). Particles with different chemical modifications and surface charges were used to study the mechanism of action of antigen delivery. Specifically, two types of magnetic NPs, γFe2O3/APTS (3-aminopropyltrimethoxysilane) NPs and γFe2O3/DMSA (meso-2, 3-Dimercaptosuccinic acid) NPs, with the same crystal structure, magnetic properties, and size distribution were prepared. Then, the promotion of T-cell activation via dendritic cells (DCs) was compared among different charged antigen coated NPs. Moreover, the activation of the autophagy, cytosolic delivery of the antigens, and antigen degradation mediated by the proteasome and lysosome were measured. Our results indicated that positive charged γFe2O3/APTS NPs, but not negative charged γFe2O3/DMSA NPs, enhanced the cross-presentation ability of DCs. Increased cross-presentation ability induced by γFe2O3/APTS NPs was associated with increased cytosolic antigen delivery. On the contrary, γFe2O3/DMSA NPs was associated with rapid autophagy. Overall, our results suggest that antigen delivered in cytoplasm induced by positive charged particles is beneficial for antigen cross-presentation and T-cell activation. NPs modified with different chemistries exhibit diverse biological properties and differ greatly in their adjuvant potentials. Thus, it should be carefully considered many different effects of NPs to design effective and safe adjuvants.

  8. Graphene Surface Acoustic Wave Sensor for Simultaneous Detection of Charge and Mass.

    Science.gov (United States)

    Okuda, Satoshi; Ono, Takao; Kanai, Yasushi; Ikuta, Takashi; Shimatani, Masaaki; Ogawa, Shinpei; Maehashi, Kenzo; Inoue, Koichi; Matsumoto, Kazuhiko

    2018-01-26

    We have combined a graphene field-effect transistor (GFET) and a surface acoustic wave (SAW) sensor on a LiTaO 3 substrate to create a graphene surface acoustic wave (GSAW) sensor. When a SAW propagates in graphene, an acoustoelectric current (I A ) flows between two attached electrodes. This current has unique electrical characteristics, having both positive and negative peak values with respect to the electrolyte-gate voltage (V Eg ) in solution. We found that I A is controlled by V Eg and the amplitude of the SAW. It was also confirmed that the GSAW sensor detects changes of electrical charge in solution like conventional GFET sensors. Furthermore, the detection of amino-group-modified microbeads was performed by employing a GSAW sensor in a phthalate buffer solution at pH 4.1. The hole current peak shifted to the lower left in the I A -V Eg characteristics. The left shift was caused by charge detection by the GFET and can be explained by an increase of amino groups that have positive charges at pH 4.1. In contrast, the downward shift is thought to be due to a reduction in the amplitude of the propagating SAW because of an increase in the mass loading of microbeads. This mass loading was detected by the SAW sensor. Thus, we have demonstrated that the GSAW sensor is a transducer capable of the simultaneous detection of charge and mass, which indicates that it is an attractive platform for highly sensitive and multifunctional solution sensing.

  9. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Evan; Sheng, Chunyang; Nakano, Aiichiro [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Shimamura, Kohei; Shimojo, Fuyuki [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan)

    2015-02-07

    Power conversion efficiency of gallium arsenide (GaAs) nanowire (NW) solar cells is severely limited by enhanced charge recombination (CR) at sidewall surfaces, but its atomistic mechanisms are not well understood. In addition, GaAs NWs usually contain a high density of twin defects that form a twin superlattice, but its effects on CR dynamics are largely unknown. Here, quantum molecular dynamics (QMD) simulations reveal the existence of an intrinsic type-II heterostructure at the (110) GaAs surface. Nonadiabatic quantum molecular dynamics (NAQMD) simulations show that the resulting staggered band alignment causes a photoexcited electron in the bulk to rapidly transfer to the surface. We have found orders-of-magnitude enhancement of the CR rate at the surface compared with the bulk value. Furthermore, QMD and NAQMD simulations show unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective CR centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying CR processes.

  10. 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.

  11. Modeling surface imperfections in thin films and nanostructured surfaces

    DEFF Research Database (Denmark)

    Hansen, Poul-Erik; Madsen, J. S.; Jensen, S. A.

    2017-01-01

    Accurate scatterometry and ellipsometry characterization of non-perfect thin films and nanostructured surfaces are challenging. Imperfections like surface roughness make the associated modelling and inverse problem solution difficult due to the lack of knowledge about the imperfection...

  12. Minimal models on Riemann surfaces: The partition functions

    International Nuclear Information System (INIS)

    Foda, O.

    1990-01-01

    The Coulomb gas representation of the A n series of c=1-6/[m(m+1)], m≥3, minimal models is extended to compact Riemann surfaces of genus g>1. An integral representation of the partition functions, for any m and g is obtained as the difference of two gaussian correlation functions of a background charge, (background charge on sphere) x (1-g), and screening charges integrated over the surface. The coupling constant x (compacitification radius) 2 of the gaussian expressions are, as on the torus, m(m+1), and m/(m+1). The partition functions obtained are modular invariant, have the correct conformal anomaly and - restricting the propagation of states to a single handle - one can verify explicitly the decoupling of the null states. On the other hand, they are given in terms of coupled surface integrals, and it remains to show how they degenerate consistently to those on lower-genus surfaces. In this work, this is clear only at the lattice level, where no screening charges appear. (orig.)

  13. Minimal models on Riemann surfaces: The partition functions

    Energy Technology Data Exchange (ETDEWEB)

    Foda, O. (Katholieke Univ. Nijmegen (Netherlands). Inst. voor Theoretische Fysica)

    1990-06-04

    The Coulomb gas representation of the A{sub n} series of c=1-6/(m(m+1)), m{ge}3, minimal models is extended to compact Riemann surfaces of genus g>1. An integral representation of the partition functions, for any m and g is obtained as the difference of two gaussian correlation functions of a background charge, (background charge on sphere) x (1-g), and screening charges integrated over the surface. The coupling constant x (compacitification radius){sup 2} of the gaussian expressions are, as on the torus, m(m+1), and m/(m+1). The partition functions obtained are modular invariant, have the correct conformal anomaly and - restricting the propagation of states to a single handle - one can verify explicitly the decoupling of the null states. On the other hand, they are given in terms of coupled surface integrals, and it remains to show how they degenerate consistently to those on lower-genus surfaces. In this work, this is clear only at the lattice level, where no screening charges appear. (orig.).

  14. Lunar surface vehicle model competition

    Science.gov (United States)

    1990-01-01

    During Fall and Winter quarters, Georgia Tech's School of Mechanical Engineering students designed machines and devices related to Lunar Base construction tasks. These include joint projects with Textile Engineering students. Topics studied included lunar environment simulator via drop tower technology, lunar rated fasteners, lunar habitat shelter, design of a lunar surface trenching machine, lunar support system, lunar worksite illumination (daytime), lunar regolith bagging system, sunlight diffusing tent for lunar worksite, service apparatus for lunar launch vehicles, lunar communication/power cables and teleoperated deployment machine, lunar regolith bag collection and emplacement device, soil stabilization mat for lunar launch/landing site, lunar rated fastening systems for robotic implementation, lunar surface cable/conduit and automated deployment system, lunar regolith bagging system, and lunar rated fasteners and fastening systems. A special topics team of five Spring quarter students designed and constructed a remotely controlled crane implement for the SKITTER model.

  15. Comparison of various models to describe the charge-pH dependence of poly(acrylic acid)

    NARCIS (Netherlands)

    Lützenkirchen, J.; Male, van J.; Leermakers, F.A.M.; Sjöberg, S.

    2011-01-01

    The charge of poly(acrylic acid) (PAA) in dilute aqueous solutions depends on pH and ionic strength. We report new experimental data and test various models to describe the deprotonation of PAA in three different NaCl concentrations. A simple surface complexation approach is found to be very

  16. Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Kazuya; Liang, Yunfeng, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp; Matsuoka, Toshifumi, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp [Environment and Resource System Engineering, Kyoto University, Kyoto 615-8540 (Japan); Sakka, Tetsuo [Department of Energy and Hydrocarbon Chemistry, Kyoto University, Kyoto 615-8510 (Japan)

    2014-04-14

    The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.

  17. Altering protein surface charge with chemical modification modulates protein–gold nanoparticle aggregation

    International Nuclear Information System (INIS)

    Jamison, Jennifer A.; Bryant, Erika L.; Kadali, Shyam B.; Wong, Michael S.; Colvin, Vicki L.; Matthews, Kathleen S.; Calabretta, Michelle K.

    2011-01-01

    Gold nanoparticles (AuNP) can interact with a wide range of molecules including proteins. Whereas significant attention has focused on modifying the nanoparticle surface to regulate protein–AuNP assembly or influence the formation of the protein “corona,” modification of the protein surface as a mechanism to modulate protein–AuNP interaction has been less explored. Here, we examine this possibility utilizing three small globular proteins—lysozyme with high isoelectric point (pI) and established interactions with AuNP; α-lactalbumin with similar tertiary fold to lysozyme but low pI; and myoglobin with a different globular fold and an intermediate pI. We first chemically modified these proteins to alter their charged surface functionalities, and thereby shift protein pI, and then applied multiple methods to assess protein–AuNP assembly. At pH values lower than the anticipated pI of the modified protein, AuNP exposure elicits changes in the optical absorbance of the protein–NP solutions and other properties due to aggregate formation. Above the expected pI, however, protein–AuNP interaction is minimal, and both components remain isolated, presumably because both species are negatively charged. These data demonstrate that protein modification provides a powerful tool for modulating whether nanoparticle–protein interactions result in material aggregation. The results also underscore that naturally occurring protein modifications found in vivo may be critical in defining nanoparticle–protein corona compositions.

  18. Memory effect on energy losses of charged particles moving parallel to solid surface

    International Nuclear Information System (INIS)

    Kwei, C.M.; Tu, Y.H.; Hsu, Y.H.; Tung, C.J.

    2006-01-01

    Theoretical derivations were made for the induced potential and the stopping power of a charged particle moving close and parallel to the surface of a solid. It was illustrated that the induced potential produced by the interaction of particle and solid depended not only on the velocity but also on the previous velocity of the particle before its last inelastic interaction. Another words, the particle kept a memory on its previous velocity, v , in determining the stopping power for the particle of velocity v. Based on the dielectric response theory, formulas were derived for the induced potential and the stopping power with memory effect. An extended Drude dielectric function with spatial dispersion was used in the application of these formulas for a proton moving parallel to Si surface. It was found that the induced potential with memory effect lay between induced potentials without memory effect for constant velocities v and v. The memory effect was manifest as the proton changes its velocity in the previous inelastic interaction. This memory effect also reduced the stopping power of the proton. The formulas derived in the present work can be applied to any solid surface and charged particle moving with arbitrary parallel trajectory either inside or outside the solid

  19. Controlling charges distribution at the surface of a single GaN nanowire by in-situ strain

    Directory of Open Access Journals (Sweden)

    Xiao Chen

    2017-08-01

    Full Text Available Effect of the strain on the charge distribution at the surface of a GaN semiconductor nanowire (NW has been investigated inside transmission electron microscope (TEM by in-situ off-axis electron holography. The outer and inner surfaces of the NW bent axially under compression of two Au electrodes were differently strained, resulting in difference of their Fermi levels. Consequently, the free electrons flow from the high Fermi level to the low level until the two Fermi levels aligned in a line. The potential distributions induced by charge redistribution in the two vacuum sides of the bent NW were examined respectively, and the opposite nature of the bounded charges on the outer and inner surfaces of the bent NW was identified. The results provide experimental evidence that the charge distribution at the surfaces of a single GaN NW can be controlled by different strains created along the NW.

  20. Positive Charges on the Surface of Thaumatin Are Crucial for the Multi-Point Interaction with the Sweet Receptor.

    Science.gov (United States)

    Masuda, Tetsuya; Kigo, Satomi; Mitsumoto, Mayuko; Ohta, Keisuke; Suzuki, Mamoru; Mikami, Bunzo; Kitabatake, Naofumi; Tani, Fumito

    2018-01-01

    Thaumatin, an intensely sweet-tasting protein, elicits sweet taste with a threshold of only 50 nM. Previous studies from our laboratory suggested that the complex model between the T1R2-T1R3 sweet receptor and thaumatin depends critically on the complementarity of electrostatic potentials. In order to further validate this model, we focused on three lysine residues (Lys78, Lys106, and Lys137), which were expected to be part of the interaction sites. Three thaumatin mutants (K78A, K106A, and K137A) were prepared and their threshold values of sweetness were examined. The results showed that the sweetness of K106A was reduced by about three times and those of K78A and K137A were reduced by about five times when compared to wild-type thaumatin. The three-dimensional structures of these mutants were also determined by X-ray crystallographic analyses at atomic resolutions. The overall structures of mutant proteins were similar to that of wild-type but the electrostatic potentials around the mutated sites became more negative. Since the three lysine residues are located in 20-40 Å apart each other on the surface of thaumatin molecule, these results suggest the positive charges on the surface of thaumatin play a crucial role in the interaction with the sweet receptor, and are consistent with a large surface is required for interaction with the sweet receptor, as proposed by the multipoint interaction model named wedge model.

  1. Multiple charge density wave states at the surface of TbT e3

    Science.gov (United States)

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

    2016-11-01

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

  2. Instantaneous generation of charge-separated state on TiO₂ surface sensitized with plasmonic nanoparticles.

    Science.gov (United States)

    Long, Run; Prezhdo, Oleg V

    2014-03-19

    Photoexcitation of the plasmon band in metallic nanoparticles adsorbed on a TiO2 surface initiates many important photovoltaic and photocatalytic processes. The traditional view on the photoinduced charge separation involves excitation of a surface plasmon, its subsequent dephasing into electron-hole pairs, followed by electron transfer (ET) from the metal nanoparticle into TiO2. We use nonadiabatic molecular dynamics combined with time-domain density functional theory to demonstrate that an electron appears inside TiO2 immediately upon photoexcitation with a high probability (~50%), bypassing the intermediate step of electron-hole thermalization inside the nanoparticle. By providing a detailed, atomistic description of the charge separation, energy relaxation, and electron-hole recombination processes, the simulation rationalizes why the experimentally observed ultrafast photoinduced ET in an Au-TiO2 system is possible in spite of the fast energy relaxation. The simulation shows that the photogenerated plasmon is highly delocalized onto TiO2, and thus, it is shared by the electron donor and acceptor materials. In the 50% of the cases remaining after the instantaneous photogeneration of the charge-separated state, the electron injects into TiO2 on a sub-100 fs time scale by the nonadiabatic mechanism due to high density of acceptor states. The electron-phonon relaxation parallels the injection and is slower, resulting in a transient heating of the TiO2 surface by 40 K. Driven by entropy, the electron moves further into TiO2 bulk. If the electron remains trapped at the TiO2 surface, it recombines with the hole on a picosecond time scale. The obtained ET and recombination times are in excellent agreement with the experiment. The delocalized plasmon state observed in our study establishes a novel concept for plasmonic photosensitization of wide band gap semiconductors, leading to efficient conversion of photons to charge carriers and to hybrid materials with a wide

  3. Effect of valence nucleons on RMS charge radii and surface thickness

    Energy Technology Data Exchange (ETDEWEB)

    Angeli, I. (Kossuth Univ., Debrecen (Hungary). Inst. of Experimental Physics)

    1991-04-01

    The nucleonic promiscuity factor P = N{sub p}N{sub n}/(N{sub p} + N{sub n}), where N{sub p}(N{sub n}) is the number of valence protons (neutrons) or holes, is shown to be a useful and physically meaningful parameter in the description of RMS charge radii. The empirically found mass number dependence of the P-dependent contribution to radii is in agreement with the qualitative theoretical expectation for the average strength of the isoscalar p-n interaction. A significant correlation between surface diffusivity and promiscuity as well as between diffusivity and radius is pointed out. (author).

  4. Manipulation of K center charge states in silicon nitride films to achieve excellent surface passivation for silicon solar cells

    Science.gov (United States)

    Sharma, Vivek; Tracy, Clarence; Schroder, Dieter; Herasimenka, Stanislau; Dauksher, William; Bowden, Stuart

    2014-02-01

    High quality surface passivation (Seff textured p- and n-type solar grade Czochralski silicon substrates by externally injecting and storing positive or negative charges (>±8 × 1012 cm-2) into a dual layer stack of Plasma Enhanced Chemical Vapor Deposition (PECVD) Silicon Nitride (SiNx)/PECVD Silicon Oxide (SiO2) films using a corona charging tool. We demonstrate long term stability and uniform charge distribution in the SiNx film by manipulating the charge on K center defects while negating the requirement of a high temperature thermal oxide step.

  5. Evaluation of the In Vitro Effect of Gold Nanorod Aspect Ratio, Surface Charge and Chemistry on Cellular Association and Cytotoxicity

    Science.gov (United States)

    2016-03-28

    Nanorods. Analytical Chemistry , 79(2), 572-579. doi: 10.1021/ac061730d 22 LIST OF ACRONYMS ATCC American Type Culture Collection AR Aspect...EVALUATION OF THE IN VITRO EFFECTOF GOLD NANOROD ASPECT RATIO, SURFACE CHARGE AND CHEMISTRY ON CELLULAR ASSOCIATION AND CYTOTOXICITY...July 2012 – Jan 2016 4. TITLE AND SUBTITLE EVALUATION OF THE IN VITRO EFFECT OF GOLD NANOROD ASPECT RATIO, SURFACE CHARGE AND CHEMISTRY ON

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

    Science.gov (United States)

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

    2016-01-07

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

  7. Creation of surface nanostructures in Al{sub 2}O{sub 3} by slow highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    El-Said, A.S., E-mail: a.s.el-said@hzdr.de [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden (Germany); Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Nuclear and Radiation Physics Lab, Physics Department, Faculty of Science, Mansoura University, 35516 Mansoura (Egypt); Wilhelm, R.A. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden (Germany); Technische Universität Dresden, 01062 Dresden (Germany); Heller, R.; Akhmadaliev, Sh.; Facsko, S. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden (Germany)

    2013-12-15

    Al{sub 2}O{sub 3} single crystals were irradiated with slow highly charged Xe ions of various charge states from an EBIT (Electron Beam Ion Trap) source at the Dresden two source facility. The irradiations were performed at room temperature and under normal incidence. Scanning force microscopy (SFM) was utilized to investigate the topography of the irradiated surfaces. The measurements showed that above a potential energy threshold, each ion creates a nanohillock protruding from the surface. These structures are compared to those created by swift heavy ions (SHI). The results are discussed in terms of potential energy deposition of highly charged ions (HCI) and electronic energy loss of SHI.

  8. Effect of hydrogen charging on the stability of SAE 10B22 steel surface in alkaline solutions

    International Nuclear Information System (INIS)

    Modiano, S.; Carreno, J.A.; Fugivara, C.S.; Benedetti, A.V.; Mattos, O.R.

    2005-01-01

    The influence of hydrogen charging into a quenched and tempered boron steel membrane electrode (SAE 10B22) was studied using borate buffer (pH 8.4) and NaOH solutions (pH 12.7), with or without the addition of 0.01 M EDTA. At the hydrogen input side, hydrogen charging influenced cyclic voltammograms increasing the anodic charge of iron(II) hydroxide formation, and decreasing the donor density of passive films. These results suggest that the hydrogen ingress caused instability of metallic surface, increasing the surface area activity

  9. Negatively charged ions on Mg(0001) surfaces: appearance and origin of attractive adsorbate-adsorbate interactions.

    Science.gov (United States)

    Cheng, Su-Ting; Todorova, Mira; Freysoldt, Christoph; Neugebauer, Jörg

    2014-09-26

    Adsorption of electronegative elements on a metal surface usually leads to an increase in the work function and decrease in the binding energy as the adsorbate coverage rises. Using density-functional theory calculations, we show that Cl adsorbed on a Mg(0001) surface complies with these expectations, but adsorption of {N,O,F} causes a decrease in the work function and an increase in the binding energy. Analyzing the electronic structure, we show that the presence of a highly polarizable electron spill-out in front of Mg(0001) causes this unusual adsorption behavior and is responsible for the appearance of a hitherto unknown net-attractive lateral electrostatic interaction between same charged adsorbates.

  10. Probabilistic modeling of nodal electric vehicle load due to fast charging stations

    DEFF Research Database (Denmark)

    Tang, Difei; Wang, Peng; Wu, Qiuwei

    2016-01-01

    operation of both traffic and power systems. This paper proposes a probabilistic approach to model the nodal EV load at fast charging stations in integrated power and transport systems. Following the introduction of the spatial-temporal model of moving EV loads, we extended the model by taking fast charging...... station into consideration. Fuzzy logic inference system is applied to simulate the charging decision of EV drivers at fast charging station. Due to increasing EV loads in power system, the potential traffic congestion in fast charging stations is modeled and evaluated by queuing theory with spatial......-temporal varying arrival and service rates. The time-varying nodal EV loads are obtained by the number of operating fast chargers at each node of the power system. System studies demonstrate that the combination of AC normal and DC charging may share the EV charging demand and alleviate the impact to power system...

  11. Boron Nitride Nanoporous Membranes with High Surface Charge by Atomic Layer Deposition.

    Science.gov (United States)

    Weber, Matthieu; Koonkaew, Boonprakrong; Balme, Sebastien; Utke, Ivo; Picaud, Fabien; Iatsunskyi, Igor; Coy, Emerson; Miele, Philippe; Bechelany, Mikhael

    2017-05-17

    In this work, we report the design and the fine-tuning of boron nitride single nanopore and nanoporous membranes by atomic layer deposition (ALD). First, we developed an ALD process based on the use of BBr 3 and NH 3 as precursors in order to synthesize BN thin films. The deposited films were characterized in terms of thickness, composition, and microstructure. Next, we used the newly developed process to grow BN films on anodic aluminum oxide nanoporous templates, demonstrating the conformality benefit of BN prepared by ALD, and its scalability for the manufacturing of membranes. For the first time, the ALD process was then used to tune the diameter of fabricated single transmembrane nanopores by adjusting the BN thickness and to enable studies of the fundamental aspects of ionic transport on a single nanopore. At pH = 7, we estimated a surface charge density of 0.16 C·m -2 without slip and 0.07 C·m -2 considering a reasonable slip length of 3 nm. Molecular dynamics simulations performed with experimental conditions confirmed the conductivities and the sign of surface charges measured. The high ion transport results obtained and the ability to fine-tune nanoporous membranes by such a scalable method pave the way toward applications such as ionic separation, energy harvesting, and ultrafiltration devices.

  12. Non-isothermal electro-osmotic flow in a microchannel with charge-modulated surfaces

    Science.gov (United States)

    Bautista, Oscar; Sanchez, Salvador; Mendez, Federico

    2015-11-01

    In this work, we present an theoretical analysis of a nonisothermal electro-osmotic flow of a Newtonian fluid over charge-modulated surfaces in a microchannel. Here, the heating in the microchannel is due to the Joule effect caused by the imposition of an external electric field. The study is conducted through the use of perturbation techniques and is validated by means of numerical simulations. We consider that both, viscosity and electrical conductivity of the fluid are temperature-dependent; therefore, in order to determine the heat transfer process and the corresponding effects on the flow field, the governing equations of continuity, momentum, energy and electric potential have to be solved in a coupled manner. The principal obtained results evidence that the flow patterns are perturbed in a noticeable manner in comparison with the isothernal case. Our results may be used for increasing microfluidics mixing by conjugating thermal effects with the use of charge-modulated surfaces. This work has been supported by the research grants no. 220900 of Consejo Nacional de Ciencia y Tecnología (CONACYT) and 20150919 of SIP-IPN at Mexico. F. Méndez acknowledges also the economical support of PAPIIT-UNAM under contract number IN112215.

  13. Modeling track access charge to enhance railway industry performance

    Science.gov (United States)

    Berawi, Mohammed Ali; Miraj, Perdana; Berawi, Abdur Rohim Boy; Susantono, Bambang; Leviakangas, Pekka; Radiansyah, Hendra

    2017-11-01

    Indonesia attempts to improve nation's competitiveness by increasing the quality and the availability of railway network. However, the infrastructure improperly managed by the operator in terms of the technical issue. One of the reasons for this problem is an unbalanced value of infrastructure charge. In 2000's track access charge and infrastructure maintenance and operation for Indonesia railways are equal and despite current formula of the infrastructure charge, issues of transparency and accountability still in question. This research aims to produce an alternative scheme of track access charge by considering marginal cost plus markup (MC+) approach. The research combines qualitative and quantitative method through an in-depth interview and financial analysis. The result will generate alternative formula of infrastructure charge in Indonesia's railway industry. The simulation also conducted to estimate track access charge for the operator and to forecast government support in terms of subsidy. The result is expected to enhance railway industry performance and competitiveness.

  14. Models of charge transport and transfer in molecular switch tunnel junctions of bistable catenanes and rotaxanes

    International Nuclear Information System (INIS)

    Flood, Amar H.; Wong, Eric W.; Stoddart, J. Fraser

    2006-01-01

    The processes by which charge transfer can occur play a foundational role in molecular electronics. Here we consider simplified models of the transfer processes that could be present in bistable molecular switch tunnel junction (MSTJ) devices during one complete cycle of the device from its low- to high- and back to low-conductance state. The bistable molecular switches, which are composed of a monolayer of either switchable catenanes or rotaxanes, exist in either a ground-state co-conformation or a metastable one in which the conduction properties of the two co-conformations, when measured at small biases (+0.1 V), are significantly different irrespective of whether transport is dominated by tunneling or hopping. The voltage-driven generation (±2 V) of molecule-based redox states, which are sufficiently long-lived to allow the relative mechanical movements necessary to switch between the two co-conformations, rely upon unequal charge transfer rates on to and/or off of the molecules. Surface-enhanced Raman spectroscopy has been used to image the ground state of the bistable rotaxane in MSTJ-like devices. Consideration of these models provide new ways of looking at molecular electronic devices that rely, not only on nanoscale charge-transport, but also upon the bustling world of molecular motion in mechanically interlocked bistable molecules

  15. Effects of charge design features on parameters of acoustic and seismic waves and cratering, for SMR chemical surface explosions

    Science.gov (United States)

    Gitterman, Y.

    2012-04-01

    A series of experimental on-surface shots was designed and conducted by the Geophysical Institute of Israel at Sayarim Military Range (SMR) in Negev desert, including two large calibration explosions: about 82 tons of strong IMI explosives in August 2009, and about 100 tons of ANFO explosives in January 2011. It was a collaborative effort between Israel, CTBTO, USA and several European countries, with the main goal to provide fully controlled ground truth (GT0) infrasound sources in different weather/wind conditions, for calibration of IMS infrasound stations in Europe, Middle East and Asia. Strong boosters and the upward charge detonation scheme were applied to provide a reduced energy release to the ground and an enlarged energy radiation to the atmosphere, producing enhanced infrasound signals, for better observation at far-regional stations. The following observations and results indicate on the required explosives energy partition for this charge design: 1) crater size and local seismic (duration) magnitudes were found smaller than expected for these large surface explosions; 2) small test shots of the same charge (1 ton) conducted at SMR with different detonation directions showed clearly lower seismic amplitudes/energy and smaller crater size for the upward detonation; 3) many infrasound stations at local and regional distances showed higher than expected peak amplitudes, even after application of a wind-correction procedure. For the large-scale explosions, high-pressure gauges were deployed at 100-600 m to record air-blast properties, evaluate the efficiency of the charge design and energy generation, and provide a reliable estimation of the charge yield. Empirical relations for air-blast parameters - peak pressure, impulse and the Secondary Shock (SS) time delay - depending on distance, were developed and analyzed. The parameters, scaled by the cubic root of estimated TNT equivalent charges, were found consistent for all analyzed explosions, except of SS

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

    Science.gov (United States)

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

    2011-05-01

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

  17. Surface-charge-induced orientation of interfacial water suppresses heterogeneous ice nucleation on α-alumina (0001)

    Science.gov (United States)

    Abdelmonem, Ahmed; Backus, Ellen H. G.; Hoffmann, Nadine; Sánchez, M. Alejandra; Cyran, Jenée D.; Kiselev, Alexei; Bonn, Mischa

    2017-06-01

    Surface charge is one of the surface properties of atmospheric aerosols, which has been linked to heterogeneous ice nucleation and hence cloud formation, microphysics, and optical properties. Despite the importance of surface charge for ice nucleation, many questions remain on the molecular-level mechanisms at work. Here, we combine droplet-freezing assay studies with vibrational sum frequency generation (SFG) spectroscopy to correlate interfacial water structure to surface nucleation strength. We study immersion freezing of aqueous solutions of various pHs on the atmospherically relevant aluminum oxide α-Al2O3 (0001) surface using an isolated droplet on the surface. The high-pH solutions freeze at temperatures higher than that of the low-pH solution, while the neutral pH has the highest freezing temperature. On the molecular level, the SFG spectrum of the interfacial water changes substantially upon freezing. At all pHs, crystallization leads to a reduction of intensity of the 3400 cm-1 water resonance, while the 3200 cm-1 intensity drops for low pH but increases for neutral and high pHs. We find that charge-induced surface templating suppresses nucleation, irrespective of the sign of the surface charge. Heterogeneous nucleation is most efficient for the nominally neutral surface.

  18. Establishing a microscopic model for nonfullerene organic solar cells: Self-accumulation effect of charges

    OpenAIRE

    Yao, Yao

    2018-01-01

    A one-dimensional many-body model is established to mimic the charge distribution and dynamics in nonfullerene organic solar cells. Two essential issues are taken into account in the model: The alternating donor and acceptor structure and the local imbalance of electron and hole densities. The alternating structure is beneficial for the direct generation of charge transfer state which enhances the local imbalance of charges. The most remarkable outcome of the model is that, due to the strong ...

  19. Ionic screening of charged impurities in electrolytically gated graphene: A partially linearized Poisson-Boltzmann model.

    Science.gov (United States)

    Sharma, P; Mišković, Z L

    2015-10-07

    We present a model describing the electrostatic interactions across a structure that consists of a single layer of graphene with large area, lying above an oxide substrate of finite thickness, with its surface exposed to a thick layer of liquid electrolyte containing salt ions. Our goal is to analyze the co-operative screening of the potential fluctuation in a doped graphene due to randomness in the positions of fixed charged impurities in the oxide by the charge carriers in graphene and by the mobile ions in the diffuse layer of the electrolyte. In order to account for a possibly large potential drop in the diffuse later that may arise in an electrolytically gated graphene, we use a partially linearized Poisson-Boltzmann (PB) model of the electrolyte, in which we solve a fully nonlinear PB equation for the surface average of the potential in one dimension, whereas the lateral fluctuations of the potential in graphene are tackled by linearizing the PB equation about the average potential. In this way, we are able to describe the regime of equilibrium doping of graphene to large densities for arbitrary values of the ion concentration without restrictions to the potential drop in the electrolyte. We evaluate the electrostatic Green's function for the partially linearized PB model, which is used to express the screening contributions of the graphene layer and the nearby electrolyte by means of an effective dielectric function. We find that, while the screened potential of a single charged impurity at large in-graphene distances exhibits a strong dependence on the ion concentration in the electrolyte and on the doping density in graphene, in the case of a spatially correlated two-dimensional ensemble of impurities, this dependence is largely suppressed in the autocovariance of the fluctuating potential.

  20. Modeling of charge transport in ion bipolar junction transistors.

    Science.gov (United States)

    Volkov, Anton V; Tybrandt, Klas; Berggren, Magnus; Zozoulenko, Igor V

    2014-06-17

    Spatiotemporal control of the complex chemical microenvironment is of great importance to many fields within life science. One way to facilitate such control is to construct delivery circuits, comprising arrays of dispensing outlets, for ions and charged biomolecules based on ionic transistors. This allows for addressability of ionic signals, which opens up for spatiotemporally controlled delivery in a highly complex manner. One class of ionic transistors, the ion bipolar junction transistors (IBJTs), is especially attractive for these applications because these transistors are functional at physiological conditions and have been employed to modulate the delivery of neurotransmitters to regulate signaling in neuronal cells. Further, the first integrated complementary ionic circuits were recently developed on the basis of these ionic transistors. However, a detailed understanding of the device physics of these transistors is still lacking and hampers further development of components and circuits. Here, we report on the modeling of IBJTs using Poisson's and Nernst-Planck equations and the finite element method. A two-dimensional model of the device is employed that successfully reproduces the main characteristics of the measurement data. On the basis of the detailed concentration and potential profiles provided by the model, the different modes of operation of the transistor are analyzed as well as the transitions between the different modes. The model correctly predicts the measured threshold voltage, which is explained in terms of membrane potentials. All in all, the results provide the basis for a detailed understanding of IBJT operation. This new knowledge is employed to discuss potential improvements of ion bipolar junction transistors in terms of miniaturization and device parameters.

  1. Modeling Transport in Ultrathin Si Nanowires: Charged versus Neutral Impurities

    DEFF Research Database (Denmark)

    Rurali, Riccardo; Markussen, Troels; Suné, Jordi

    2008-01-01

    of this effect are obtained by computing the electronic transmission through wires with either charged or neutral P and B dopants. The dopant potential is obtained from density functional theory (DFT) calculations. Contrary to the neutral case, the transmission through charged dopants cannot be converged within...

  2. Funneling effect of alpha particles on the charge collection efficiency in N type silicon surface barrier detector

    International Nuclear Information System (INIS)

    Boorboor, S.; Feghhi, S.A.H.; Jafari, H.

    2014-01-01

    Highlights: • Field funneling due to SEE in microelectronic device affects the charge collection efficiency. • Charge collection efficiency from alpha particles in a N type SSB device was calculated. • GEANT4, a Monte Carlo code and ATLAS, a numerical code have been used. • The simulation results have been validated through comparison with the experimental results. - Abstract: There are three different mechanisms of charge collection in a semiconductor charge particle detector, such as the drift of carriers in depletion zone, the drift of carriers in an extended electrical field along the ion track or funneling effect and the diffusion of carriers. In this work, the funneling effect on charge collection efficiency due to alpha particle track in a N type silicon surface barrier detector has been investigated. GEANT4, as Monte Carlo code, has been used for estimation of the deposit energy distribution in the component. In addition, the semiconductor device simulator, ATLAS, has been used in calculation of charge collection efficiency. The simulation results have been validated through comparison with the available experimental results. The calculated charge collection efficiency has good agreement with experiment. Without considering the funneling effect and diffusion, the calculation results underestimate the charge collection efficiency within 60%. Our overall results were indicative of the fact that considering funneling effect, considerably improves the accuracy of the charge collection efficiency estimation

  3. Effects of the surface concentration of fixed charges in C18-bonded stationary phases on the adsorption process and on the preparative chromatography of small ionizable compounds.

    Science.gov (United States)

    Gritti, Fabrice; Guiochon, Georges

    2014-11-06

    The effects of the surface concentration of positive charges attached to the surface of research BEH-C 18 hybrid particles on the overloaded band profiles and the adsorption isotherms of a neutral (caffeine) and a positively charged (nortryptilinium hydrochloride) compounds were measured and investigated. The inverse method (IM) of chromatography was used to determine the isotherm parameters. Three columns were packed with endcapped BEH-C 18 particles doped with three different charge densities on their surfaces (LOW, MEDIUM and HIGH). Two other columns packed with unbonded, non-endcapped, and endcapped BEH-C 18 particles served as standard reference materials. Minor disturbance method (MDM) experiments were conducted with acetonitrile/water mixtures in order to assess qualitatively the surface densities of the fixed positive charges. A more quantitative approach based on the solution of the linearized Poisson-Boltzmann equation and the decrease of the experimental Henry constant was also applied. The results show that the surface concentrations of the fixed charges in the LOW, MEDIUM and HIGH columns were 0.029, 0.050, and 0.064μmol/m 2 , e.g., close to two orders of magnitude smaller than the surface density of bonded C 18 chains (2.1μmol/m 2 ). The adsorption isotherm of the ionizable compound nortryptilinium onto the BEH-C 18 columns is consistent with a two-sites adsorption model. The density of the high energy sites correlates directly to the total amount of the fixed charges and isolated silanols amidst the C 18 -bonded chains. The amount of low energy sites reflects the specific surface area of the adsorbent. The binding constants on the high- and low-energy adsorption sites are respectively ten and two times lower on the HIGH column than on the reference endcapped column. The active sites are closer to the adsorbent surface than the weak adsorption sites. Finally, a higher production rate of ionizable compounds can be achieved in preparative

  4. A space-charge treatment of the increased concentration of reactive species at the surface of a ceria solid solution

    Energy Technology Data Exchange (ETDEWEB)

    Zurhelle, Alexander F.; Souza, Roger A. de [Institute of Physical Chemistry, RWTH Aachen University (Germany); Tong, Xiaorui; Mebane, David S. [Department of Mechanical and Aerospace Engineering, West Virginia University, Morgantown, WV (United States); Klein, Andreas [Institute of Materials Science, TU Darmstadt (Germany)

    2017-11-13

    A space-charge theory applicable to concentrated solid solutions (Poisson-Cahn theory) was applied to describe quantitatively as a function of temperature and oxygen partial pressure published data obtained by in situ X-ray photoelectron spectroscopy (XPS) for the concentration of Ce{sup 3+} (the reactive species) at the surface of the oxide catalyst Ce{sub 0.8}Sm{sub 0.2}O{sub 1.9}. In contrast to previous theoretical treatments, these calculations clearly indicate that the surface is positively charged and compensated by an attendant negative space-charge zone. The high space-charge potential that develops at the surface (>0.8 V) is demonstrated to be hardly detectable by XPS measurements because of the short extent of the space-charge layer. This approach emphasizes the need to take into account defect interactions and to allow deviations from local charge neutrality when considering the surfaces of oxide catalysts. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Electrical double layer interactions between dissimilar oxide surfaces with charge regulation and Stern-Grahame layers.

    Science.gov (United States)

    Chan, Derek Y C; Healy, Thomas W; Supasiti, Tharatorn; Usui, S

    2006-04-01

    Models of surfaces with intrinsic ionisable amphoteric surface sites governed by the dissociation of acid-base potential determining ion species together with the capacity for the adsorption of anion and cations of the supporting electrolyte are required to describe both the results of electrokinetic and titration measurements of inorganic oxides. The Gouy-Chapman-Stern-Grahame (CGSG) model is one such model that has been widely used in the literature. The electrical double layer interaction between two dissimilar CGSG surfaces has been studied by Usui recently [S. Usui, J. Colloid Interface Sci. 280 (2004) 113] where erroneous discontinuities in the slope of the pressure-separation relation were observed. We revisit this calculation and provide a simple general methodology to analyse the electrical double layer interaction between dissimilar ionisable surfaces with ion adsorption.

  6. Membrane effects of Vitamin E deficiency: bioenergetic and surface-charge-density studies of skeletal muscle and liver mitochondria

    Energy Technology Data Exchange (ETDEWEB)

    Quintanilha, A.T.; Packer, L.; Szyszlo Davies, J.M.; Racanelli, T.L.; Davies, K.J.A.

    1981-12-01

    Vitamin E (dl-..cap alpha..-tocopherol) deficiency in rats increased the sensitivity of liver and muscle mitochondria to damage during incubation at various temperatures, irradiation with visible light, or steady state respiration with substrates. In all cases, vitamin E deficient mitochondria exhibited increased lipid peroxidation, reduced transmembrane potential, decreased respiratory coupling, and lower rates of electron transport, compared to control mitochondria. Muscle mitochondria always showed greater negative inner membrane surface charge density, and were also more sensitive to damage than were liver mitochondria. Vitamin E deficient mitochondria also showed slightly more negative inner membrane surface charge density compared to controls. The relationship between greater negative surface potential and increased sensitivity to damage observed, provides for a new and sensitive method to further probe the role of surface charge in membrane structure and function. Implications of these new findings for the well known human muscle myopathies and those experimentally induced by Vitamin E deficiency in animals, are discussed.

  7. Surface thermodynamics

    International Nuclear Information System (INIS)

    Garcia-Moliner, F.

    1975-01-01

    Basic thermodynamics of a system consisting of two bulk phases with an interface. Solid surfaces: general. Discussion of experimental data on surface tension and related concepts. Adsorption thermodynamics in the Gibbsian scheme. Adsorption on inert solid adsorbents. Systems with electrical charges: chemistry and thermodynamics of imperfect crystals. Thermodynamics of charged surfaces. Simple models of charge transfer chemisorption. Adsorption heat and related concepts. Surface phase transitions

  8. Daylight-driven photocatalytic degradation of ionic dyes with negatively surface-charged In2S3 nanoflowers: dye charge-dependent roles of reactive species

    Science.gov (United States)

    Ge, Suxiang; Cai, Lejuan; Li, Dapeng; Fa, Wenjun; Zhang, Yange; Zheng, Zhi

    2015-12-01

    Even though dye degradation is a successful application of semiconductor photocatalysis, the roles of reactive species in dye degradation have not received adequate attention. In this study, we systematically investigated the degradation of two cationic dyes (rhodamine B and methylene blue) and two anionic dyes (methyl orange and orange G) over negatively surface-charged In2S3 nanoflowers synthesized at 80 °C under indoor daylight lamp irradiation. It is notable to find In2S3 nanoflowers were more stable in anionic dyes degradation compared to that in cationic dyes removal. The active species trapping experiments indicated photogenerated electrons were mainly responsible for cationic dyes degradation, but holes were more important in anionic dyes degradation. A surface-charge-dependent role of reactive species in ionic dye degradation was proposed for revealing such interesting phenomenon. This study would provide a new insight for preparing highly efficient daylight-driven photocatalyst for ionic dyes degradation.

  9. Determination of surface charge density of α-alumina by acid-base titration

    Directory of Open Access Journals (Sweden)

    Justin W. Ntalikwa

    2007-04-01

    Full Text Available The surface charge density (σo of colloidal alpha alumina suspended in various 1:1 electrolytes was measured using acid-base titration. An autotitrator capable of dispensing accurately 25 plus or minus 0.1 μL of titrant was used. The pH and temperature in the titration cell were monitored using single junction electrodes and platinum resistance thermometers, respectively. A constant supply of nitrogen gas in the cell was used to maintain inert conditions. The whole set up was interfaced with a computer for easy data acquisition. It was observed that the material exhibits a point of zero charge (PZC, this occurred at pH of 7.8 plus or minus 0.1, 7.6 plus or minus 0.2, 8.5 plus or minus 0.1, 8.3 plus or minus 0.1 for NaCl, NaNO3, CsCl and CsNO3 systems, respectively. It was also observed that below PZC, σo increases with increase in electrolyte concentration (Co whereas above PZC, σo decreases with increase in Co. It was concluded that σo of this material is a function of pH and Co and that its polarity can be varied through zero by varying these parameters.

  10. Charge carrier dynamics and surface plasmon interaction in gold nanorod-blended organic solar cell

    Science.gov (United States)

    Rana, Aniket; Gupta, Neeraj; Lochan, Abhiram; Sharma, G. D.; Chand, Suresh; Kumar, Mahesh; Singh, Rajiv K.

    2016-08-01

    The inclusion of plasmonic nanoparticles into organic solar cell enhances the light harvesting properties that lead to higher power conversion efficiency without altering the device configuration. This work defines the consequences of the nanoparticle overloading amount and energy transfer process between gold nanorod and polymer (active matrix) in organic solar cells. We have studied the hole population decay dynamics coupled with gold nanorods loading amount which provides better understanding about device performance limiting factors. The exciton and plasmon together act as an interacting dipole; however, the energy exchange between these two has been elucidated via plasmon resonance energy transfer (PRET) mechanism. Further, the charge species have been identified specifically with respect to their energy levels appearing in ultrafast time domain. The specific interaction of these charge species with respective surface plasmon resonance mode, i.e., exciton to transverse mode of oscillation and polaron pair to longitudinal mode of oscillations, has been explained. Thus, our analysis reveals that PRET enhances the carrier population density in polymer via non-radiative process beyond the concurrence of a particular plasmon resonance oscillation mode and polymer absorption range. These findings give new insight and reveal specifically the factors that enhance and control the performance of gold nanorods blended organic solar cells. This work would lead in the emergence of future plasmon based efficient organic electronic devices.

  11. Charge carrier dynamics and surface plasmon interaction in gold nanorod-blended organic solar cell

    International Nuclear Information System (INIS)

    Rana, Aniket; Lochan, Abhiram; Chand, Suresh; Kumar, Mahesh; Singh, Rajiv K.; Gupta, Neeraj; Sharma, G. D.

    2016-01-01

    The inclusion of plasmonic nanoparticles into organic solar cell enhances the light harvesting properties that lead to higher power conversion efficiency without altering the device configuration. This work defines the consequences of the nanoparticle overloading amount and energy transfer process between gold nanorod and polymer (active matrix) in organic solar cells. We have studied the hole population decay dynamics coupled with gold nanorods loading amount which provides better understanding about device performance limiting factors. The exciton and plasmon together act as an interacting dipole; however, the energy exchange between these two has been elucidated via plasmon resonance energy transfer (PRET) mechanism. Further, the charge species have been identified specifically with respect to their energy levels appearing in ultrafast time domain. The specific interaction of these charge species with respective surface plasmon resonance mode, i.e., exciton to transverse mode of oscillation and polaron pair to longitudinal mode of oscillations, has been explained. Thus, our analysis reveals that PRET enhances the carrier population density in polymer via non-radiative process beyond the concurrence of a particular plasmon resonance oscillation mode and polymer absorption range. These findings give new insight and reveal specifically the factors that enhance and control the performance of gold nanorods blended organic solar cells. This work would lead in the emergence of future plasmon based efficient organic electronic devices.

  12. Nanocapsule of cationic liposomes obtained using "in situ" acrylic acid polymerization: stability, surface charge and biocompatibility.

    Science.gov (United States)

    Scarioti, Giovana Danieli; Lubambo, Adriana; Feitosa, Judith P A; Sierakowski, Maria Rita; Bresolin, Tania M B; de Freitas, Rilton Alves

    2011-10-15

    In this work, didecyldimethylammonium bromide (DDAB) and 1,2-dioleoyl-sn-glycero-3-phosphatidylethanolamine (DOPE) (2.5:1) were used to prepare liposomes coated with polyacrylic acid (PAA) using "in situ" polymerization with 2.5, 5 and 25 mM of acrylic acid (AA). The PAA concentrations were chosen to achieve partially to fully covered capsules, and the polymerization reaction was observed with real-time monitoring using dynamic light scattering (NanoDLS). The DDAB:DOPE liposomes showed stability in the tested temperature range (25-70°C), whereas the results confirmed the success of the polymerization according to superficial charge (zeta potential of +66.7±1.2 mV) results and AFM images. For the liposomes that were fully coated with PAA (zeta potential of +0.3±3.9 mV), cytotoxicity was independent of the concentration of albumin. Cationic liposomes and nanocapsules of the stable liposomes coated with PAA were obtained by controlling the surface charge, which was the most important factor related to cytotoxicity. Thus, a potential, safe drug nanocarrier was successfully developed in this work. Copyright © 2011 Elsevier B.V. All rights reserved.

  13. Comparison of hospital charge prediction models for gastric cancer patients: neural network vs. decision tree models.

    Science.gov (United States)

    Wang, Jing; Li, Man; Hu, Yun-tao; Zhu, Yu

    2009-09-14

    In recent years, artificial neural network is advocated in modeling complex multivariable relationships due to its ability of fault tolerance; while decision tree of data mining technique was recommended because of its richness of classification arithmetic rules and appeal of visibility. The aim of our research was to compare the performance of ANN and decision tree models in predicting hospital charges on gastric cancer patients. Data about hospital charges on 1008 gastric cancer patients and related demographic information were collected from the First Affiliated Hospital of Anhui Medical University from 2005 to 2007 and preprocessed firstly to select pertinent input variables. Then artificial neural network (ANN) and decision tree models, using same hospital charge output variable and same input variables, were applied to compare the predictive abilities in terms of mean absolute errors and linear correlation coefficients for the training and test datasets. The transfer function in ANN model was sigmoid with 1 hidden layer and three hidden nodes. After preprocess of the data, 12 variables were selected and used as input variables in two types of models. For both the training dataset and the test dataset, mean absolute errors of ANN model were lower than those of decision tree model (1819.197 vs. 2782.423, 1162.279 vs. 3424.608) and linear correlation coefficients of the former model were higher than those of the latter (0.955 vs. 0.866, 0.987 vs. 0.806). The predictive ability and adaptive capacity of ANN model were better than those of decision tree model. ANN model performed better in predicting hospital charges of gastric cancer patients of China than did decision tree model.

  14. Comparison of hospital charge prediction models for gastric cancer patients: neural network vs. decision tree models

    Directory of Open Access Journals (Sweden)

    Hu Yun-tao

    2009-09-01

    Full Text Available Abstract Background In recent years, artificial neural network is advocated in modeling complex multivariable relationships due to its ability of fault tolerance; while decision tree of data mining technique was recommended because of its richness of classification arithmetic rules and appeal of visibility. The aim of our research was to compare the performance of ANN and decision tree models in predicting hospital charges on gastric cancer patients. Methods Data about hospital charges on 1008 gastric cancer patients and related demographic information were collected from the First Affiliated Hospital of Anhui Medical University from 2005 to 2007 and preprocessed firstly to select pertinent input variables. Then artificial neural network (ANN and decision tree models, using same hospital charge output variable and same input variables, were applied to compare the predictive abilities in terms of mean absolute errors and linear correlation coefficients for the training and test datasets. The transfer function in ANN model was sigmoid with 1 hidden layer and three hidden nodes. Results After preprocess of the data, 12 variables were selected and used as input variables in two types of models. For both the training dataset and the test dataset, mean absolute errors of ANN model were lower than those of decision tree model (1819.197 vs. 2782.423, 1162.279 vs. 3424.608 and linear correlation coefficients of the former model were higher than those of the latter (0.955 vs. 0.866, 0.987 vs. 0.806. The predictive ability and adaptive capacity of ANN model were better than those of decision tree model. Conclusion ANN model performed better in predicting hospital charges of gastric cancer patients of China than did decision tree model.

  15. Investigation of the charging characteristics of micrometer sized droplets based on parallel plate capacitor model.

    Science.gov (United States)

    Zhang, Yanzhen; Liu, Yonghong; Wang, Xiaolong; Shen, Yang; Ji, Renjie; Cai, Baoping

    2013-02-05

    The charging characteristics of micrometer sized aqueous droplets have attracted more and more attentions due to the development of the microfluidics technology since the electrophoretic motion of a charged droplet can be used as the droplet actuation method. This work proposed a novel method of investigating the charging characteristics of micrometer sized aqueous droplets based on parallel plate capacitor model. With this method, the effects of the electric field strength, electrolyte concentration, and ion species on the charging characteristics of the aqueous droplets was investigated. Experimental results showed that the charging characteristics of micrometer sized droplets can be investigated by this method.

  16. Fermi Surface Evolution Across Multiple Charge Density Wave Transitions in ErTe3

    Energy Technology Data Exchange (ETDEWEB)

    Moore, R.G.; /SLAC, SSRL /Stanford U., Geballe Lab.; Brouet, V.; /Orsay, LPS; He, R.; /SLAC, SSRL /Stanford U., Geballe Lab.; Lu, D.H.; /SLAC, SSRL; Ru, N.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.; Shen, Z.-X.; /SLAC, SSRL /Stanford U., Geballe Lab.

    2010-02-15

    The Fermi surface (FS) of ErTe{sub 3} is investigated using angle-resolved photoemission spectroscopy (ARPES). Low temperature measurements reveal two incommensurate charge density wave (CDW) gaps created by perpendicular FS nesting vectors. A large {Delta}{sub 1} = 175 meV gap arising from a CDW with c* - q{sub CDW1} {approx} 0.70(0)c* is in good agreement with the expected value. A second, smaller {Delta}{sub 2} = 50 meV gap is due to a second CDW with a* - q{sub CDW2} {approx} 0.68(5)a*. The temperature dependence of the FS, the two gaps and possible interaction between the CDWs are examined.

  17. 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)

  18. Role of plasma membrane surface charges in dictating the feasibility of membrane-nanoparticle interactions

    Science.gov (United States)

    Sinha, Shayandev; Jing, Haoyuan; Sachar, Harnoor Singh; Das, Siddhartha

    2017-12-01

    Receptor-ligand (R-L) binding mediated interactions between the plasma membrane (PM) and a nanoparticle (NP) require the ligand-functionalized NPs to come to a distance of separation (DOS) of at least dRL (length of the R-L complex) from the receptor-bearing membranes. In this letter, we establish that the membrane surface charges and the surrounding ionic environment dictate whether or not the attainment of such a critical DOS is possible. The negatively charged membrane invariably induces a negative electrostatic potential at the NP surface, repelling the NP from the membrane. This is countered by the attractive influences of the thermal fluctuations and van der Waals (vdw) interactions that drive the NP close to the membrane. For a NP approaching the membrane from a distance, the ratio of the repulsive (electrostatic) and attractive (thermal and vdW) effects balances at a critical NP-membrane DOS of dg,c. For a given set of parameters, there can be two possible values of dg,c, namely, dg,c,1 and dg,c,2 with dg,c,1 ≫ dg,c,2. We establish that any R-L mediated NP-membrane interaction is possible only if dRL > dg,c,1. Therefore, our study proposes a design criterion for engineering ligands for a NP that will ensure the appropriate length of the R-L complex in order to ensure the successful membrane-NP interaction in the presence of a given electrostatic environment. Finally, we discuss the manner in which our theory can help designing ligand-grafted NPs for targeted drug delivery, design biomimetics NPs, and also explain various experimental results.

  19. X-ray emission in collisions of highly charged I, Pr, Ho, and Bi ions with a W surface

    International Nuclear Information System (INIS)

    Watanabe, H.; Tona, M.; Ohtani, S.; Sun, J.; Nakamura, N.; Yamada, C.; Yoshiyasu, N.; Sakurai, M.

    2007-01-01

    X-ray emission yields, which are defined as the total number of emitted x-ray photons per incident ion, and dissipated fractions of potential energies through x-ray emission have been measured for slow highly charged ions of I, Pr, Ho, and Bi colliding with a W surface. A larger amount of potential energy was consumed for the x-ray emission with increasing the atomic number and the charge state. The present measurements show that x-ray emission is one of the main decay channels of hollow atoms produced in collisions of very highly charged ions of heavy elements

  20. Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides.

    Science.gov (United States)

    Verstraelen, Toon; Pauwels, Ewald; De Proft, Frank; Van Speybroeck, Veronique; Geerlings, Paul; Waroquier, Michel

    2012-02-14

    The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical computations on protein fragments to get more insight into their electronic structure. Unfortunately there are many atomic charge schemes which lead to significantly different results, and it is not trivial to determine which scheme is most suitable for biomolecular studies. Therefore, we present an extensive methodological benchmark using a selection of atomic charge schemes [Mulliken, natural, restrained electrostatic potential, Hirshfeld-I, electronegativity equalization method (EEM), and split-charge equilibration (SQE)] applied to two sets of penta-alanine conformers. Our analysis clearly shows that Hirshfeld-I charges offer the best compromise between transferability (robustness with respect to conformational changes) and the ability to reproduce electrostatic properties of the penta-alanine. The benchmark also considers two charge equilibration models (EEM and SQE), which both clearly fail to describe the locally charged moieties in the zwitterionic form of penta-alanine. This issue is analyzed in detail because charge equilibration models are computationally much more attractive than the Hirshfeld-I scheme. Based on the latter analysis, a straightforward extension of the SQE model is proposed, SQE+Q(0), that is suitable to describe biological systems bearing many locally charged functional groups.

  1. Surface-complexation models for sorption onto heterogeneous surfaces

    International Nuclear Information System (INIS)

    Harvey, K.B.

    1997-10-01

    This report provides a description of the discrete-logK spectrum model, together with a description of its derivation, and of its place in the larger context of surface-complexation modelling. The tools necessary to apply the discrete-logK spectrum model are discussed, and background information appropriate to this discussion is supplied as appendices. (author)

  2. Modeling on oxide dependent 2DEG sheet charge density and threshold voltage in AlGaN/GaN MOSHEMT

    Science.gov (United States)

    Panda, J.; Jena, K.; Swain, R.; Lenka, T. R.

    2016-04-01

    We have developed a physics based analytical model for the calculation of threshold voltage, two dimensional electron gas (2DEG) density and surface potential for AlGaN/GaN metal oxide semiconductor high electron mobility transistors (MOSHEMT). The developed model includes important parameters like polarization charge density at oxide/AlGaN and AlGaN/GaN interfaces, interfacial defect oxide charges and donor charges at the surface of the AlGaN barrier. The effects of two different gate oxides (Al2O3 and HfO2) are compared for the performance evaluation of the proposed MOSHEMT. The MOSHEMTs with Al2O3 dielectric have an advantage of significant increase in 2DEG up to 1.2 × 1013 cm-2 with an increase in oxide thickness up to 10 nm as compared to HfO2 dielectric MOSHEMT. The surface potential for HfO2 based device decreases from 2 to -1.6 eV within 10 nm of oxide thickness whereas for the Al2O3 based device a sharp transition of surface potential occurs from 2.8 to -8.3 eV. The variation in oxide thickness and gate metal work function of the proposed MOSHEMT shifts the threshold voltage from negative to positive realizing the enhanced mode operation. Further to validate the model, the device is simulated in Silvaco Technology Computer Aided Design (TCAD) showing good agreement with the proposed model results. The accuracy of the developed calculations of the proposed model can be used to develop a complete physics based 2DEG sheet charge density and threshold voltage model for GaN MOSHEMT devices for performance analysis.

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

    DEFF Research Database (Denmark)

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

    2006-01-01

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

  4. Positive Charges on the Surface of Thaumatin Are Crucial for the Multi-Point Interaction with the Sweet Receptor

    Science.gov (United States)

    Masuda, Tetsuya; Kigo, Satomi; Mitsumoto, Mayuko; Ohta, Keisuke; Suzuki, Mamoru; Mikami, Bunzo; Kitabatake, Naofumi; Tani, Fumito

    2018-01-01

    Thaumatin, an intensely sweet-tasting protein, elicits sweet taste with a threshold of only 50 nM. Previous studies from our laboratory suggested that the complex model between the T1R2-T1R3 sweet receptor and thaumatin depends critically on the complementarity of electrostatic potentials. In order to further validate this model, we focused on three lysine residues (Lys78, Lys106, and Lys137), which were expected to be part of the interaction sites. Three thaumatin mutants (K78A, K106A, and K137A) were prepared and their threshold values of sweetness were examined. The results showed that the sweetness of K106A was reduced by about three times and those of K78A and K137A were reduced by about five times when compared to wild-type thaumatin. The three-dimensional structures of these mutants were also determined by X-ray crystallographic analyses at atomic resolutions. The overall structures of mutant proteins were similar to that of wild-type but the electrostatic potentials around the mutated sites became more negative. Since the three lysine residues are located in 20–40 Å apart each other on the surface of thaumatin molecule, these results suggest the positive charges on the surface of thaumatin play a crucial role in the interaction with the sweet receptor, and are consistent with a large surface is required for interaction with the sweet receptor, as proposed by the multipoint interaction model named wedge model. PMID:29487853

  5. "Squishy capacitor" model for electrical double layers and the stability of charged interfaces.

    Science.gov (United States)

    Partenskii, Michael B; Jordan, Peter C

    2009-07-01

    Negative capacitance (NC), predicted by various electrical double layer (EDL) theories, is critically reviewed. Physically possible for individual components of the EDL, the compact or diffuse layer, it is strictly prohibited for the whole EDL or for an electrochemical cell with two electrodes. However, NC is allowed for the artificial conditions of sigma control, where an EDL is described by the equilibrium electric response of electrolyte to a field of fixed, and typically uniform, surface charge-density distributions, sigma. The contradiction is only apparent; in fact local sigma cannot be set independently, but is established by the equilibrium response to physically controllable variables, i.e., applied voltage phi (phi control) or total surface charge q (q control). NC predictions in studies based on sigma control signify potential instabilities and phase transitions for physically realizable conditions. Building on our previous study of phi control [M. B. Partenskii and P. C. Jordan, Phys. Rev. E 77, 061117 (2008)], here we analyze critical behavior under q control, clarifying the basic picture using an exactly solvable "squishy capacitor" toy model. We find that phi can change discontinuously in the presence of a lateral transition, specify stability conditions for an electrochemical cell, analyze the origin of the EDL's critical point in terms of compact and diffuse serial contributions, and discuss perspectives and challenges for theoretical studies not limited by sigma control.

  6. A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

    Science.gov (United States)

    Krishnan, M.

    2017-05-01

    We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addresses the phenomena of charge regulation and renormalization, both of which underpin the electrostatics of biomolecules in solution. We show that while charge regulation addresses the true electrical charge of a molecule arising from the acid-base equilibria of its ionizable groups, charge renormalization finds relevance in the context of a molecule's interaction with another charged entity. Writing this electrostatic interaction free energy in terms of a local electrical potential, we obtain an "interaction charge" for the molecule which we demonstrate agrees closely with the "effective charge" discussed in charge renormalization and counterion-condensation theories. The predictions of this model agree well with direct high-precision measurements of effective electrical charge of polyelectrolytes such as nucleic acids and disordered proteins in solution, without tunable parameters. Including the effective interior dielectric constant for compactly folded molecules as a tunable parameter, the model captures measurements of effective charge as well as published trends of pKa shifts in globular proteins. Our results suggest a straightforward general framework to model electrostatics in biomolecules in solution. In offering a platform that directly links theory and experiment, these calculations could foster a systematic understanding of the interrelationship between molecular 3D structure and conformation, electrical charge and electrostatic interactions in solution. The model could find particular relevance in situations where molecular crystal structures are not available or

  7. Modeling of Electric Field Around 100 MVA 150/20 kV Power Transformator using Charge Simulation Method

    Directory of Open Access Journals (Sweden)

    Noviadi Arief Rachman

    2013-07-01

    Full Text Available Charge Simulation Method is one of the field theory that can be used as an approach to calculate the electromagnetic distribution on the electrical conductor. This paper discussed electric field modeling around power transformator by using Matlab to find the safety distance. The safe distance threshold of the electric field to human health refers to WHO and SNI was 5 kV/m. The specification of the power transformator was three phases, 150/20 kV, and 100 MVA. The basic concept is to change the distribution charge on the conductor or dielectric polarization charge with a set of discrete fictitious charge. The value of discrete fictitious charge was equivalent to the potential value of the conductor, and became a reference to calculate the electric field around the surface contour of the selected power transformator. The measurement distance was 5 meter on each side of the transformator surface. The results showed that the magnitude of the electric field at the front side was 5541 V/m, exceeding the safety limits.

  8. Observation of the charge distribution on the surface of polypropylene with spherulites charged by contact with mercury; Kyushoka polypropylene no suigin tono sesshoku taiden ni yoru hyomen denka bunpu

    Energy Technology Data Exchange (ETDEWEB)

    Goto, T.; Kubota, K.; Murata, Y. [Science University of Tokyo, Tokyo (Japan)

    1999-06-12

    The surface charge distribution of polypropylene with spherulites was investigated using charged sub-micron solid particles after the surface was charged by contact with mercury. The charge polarity of the sample surface after contact was negative and that of solid particles was positive. We observed that many particles accumulated in the interface region between spherulites as well as that between spherulites and outer non-spherulitic region, and also in the non-spherulitic region. These results can be explained by means of distribution of electron traps. (author)

  9. Surface oxide net charge of a titanium alloy: comparison between effects of treatment with heat or radiofrequency plasma glow discharge.

    Science.gov (United States)

    MacDonald, Daniel E; Rapuano, Bruce E; Schniepp, Hannes C

    2011-01-01

    In the current study, we have compared the effects of heat and radiofrequency plasma glow discharge (RFGD) treatment of a Ti6Al4V alloy on the physico-chemical properties of the alloy's surface oxide. Titanium alloy (Ti6Al4V) disks were passivated alone, heated to 600 °C, or RFGD plasma treated in pure oxygen. RFGD treatment did not alter the roughness, topography, elemental composition or thickness of the alloy's surface oxide layer. In contrast, heat treatment altered oxide topography by creating a pattern of oxide elevations approximately 50-100 nm in diameter. These nanostructures exhibited a three-fold increase in roughness compared to untreated surfaces when RMS roughness was calculated after applying a spatial high-pass filter with a 200 nm-cutoff wavelength. Heat treatment also produced a surface enrichment in aluminum and vanadium oxides. Both RFGD and heat treatment produced similar increases in oxide wettability. Atomic force microscopy (AFM) measurements of metal surface oxide net charge signified by a long-range force of attraction to or repulsion from a (negatively charged) silicon nitride AFM probe were also obtained for all three experimental groups. Force measurements showed that the RFGD-treated Ti6Al4V samples demonstrated a higher net positive surface charge at pH values below 6 and a higher net negative surface charge at physiological pH (pH values between 7 and 8) compared to control and heat-treated samples. These findings suggest that RFGD treatment of metallic implant materials can be used to study the role of negatively charged surface oxide functional groups in protein bioactivity, osteogenic cell behavior and osseointegration independently of oxide topography. Published by Elsevier B.V.

  10. Surface Flux Modeling for Air Quality Applications

    Directory of Open Access Journals (Sweden)

    Limei Ran

    2011-08-01

    Full Text Available For many gasses and aerosols, dry deposition is an important sink of atmospheric mass. Dry deposition fluxes are also important sources of pollutants to terrestrial and aquatic ecosystems. The surface fluxes of some gases, such as ammonia, mercury, and certain volatile organic compounds, can be upward into the air as well as downward to the surface and therefore should be modeled as bi-directional fluxes. Model parameterizations of dry deposition in air quality models have been represented by simple electrical resistance analogs for almost 30 years. Uncertainties in surface flux modeling in global to mesoscale models are being slowly reduced as more field measurements provide constraints on parameterizations. However, at the same time, more chemical species are being added to surface flux models as air quality models are expanded to include more complex chemistry and are being applied to a wider array of environmental issues. Since surface flux measurements of many of these chemicals are still lacking, resistances are usually parameterized using simple scaling by water or lipid solubility and reactivity. Advances in recent years have included bi-directional flux algorithms that require a shift from pre-computation of deposition velocities to fully integrated surface flux calculations within air quality models. Improved modeling of the stomatal component of chemical surface fluxes has resulted from improved evapotranspiration modeling in land surface models and closer integration between meteorology and air quality models. Satellite-derived land use characterization and vegetation products and indices are improving model representation of spatial and temporal variations in surface flux processes. This review describes the current state of chemical dry deposition modeling, recent progress in bi-directional flux modeling, synergistic model development research with field measurements, and coupling with meteorological land surface models.

  11. Semi-empirical modelization of charge funneling in a NP diode

    International Nuclear Information System (INIS)

    Musseau, O.

    1991-01-01

    Heavy ion interaction with a semiconductor generates a high density of electrons and holes pairs along the trajectory and in a space charge zone the collected charge is considerably increased. The chronology of this charge funneling is described in a semi-empirical model. From initial conditions characterizing the incident ion and the studied structure, it is possible to evaluate directly the transient current, the collected charge and the length of funneling with a good agreement. The model can be extrapolated to more complex structures

  12. Minimal Model Theory for Log Surfaces

    OpenAIRE

    Fujino, Osamu

    2012-01-01

    We discuss the log minimal model theory for log surfaces. We show that the log minimal model program, the finite generation of log canonical rings, and the log abundance theorem for log surfaces hold true under assumptions weaker than the usual framework of the log minimal model theory.

  13. 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 .

  14. Extracellular Polymeric Substances Govern the Surface Charge of Biogenic Elemental Selenium Nanoparticles

    KAUST Repository

    Jain, Rohan

    2015-02-03

    © 2014 American Chemical Society. The origin of the organic layer covering colloidal biogenic elemental selenium nanoparticles (BioSeNPs) is not known, particularly in the case when they are synthesized by complex microbial communities. This study investigated the presence of extracellular polymeric substances (EPS) on BioSeNPs. The role of EPS in capping the extracellularly available BioSeNPs was also examined. Fourier transform infrared (FT-IR) spectroscopy and colorimetric measurements confirmed the presence of functional groups characteristic of proteins and carbohydrates on the BioSeNPs, suggesting the presence of EPS. Chemical synthesis of elemental selenium nanoparticles in the presence of EPS, extracted from selenite fed anaerobic granular sludge, yielded stable colloidal spherical selenium nanoparticles. Furthermore, extracted EPS, BioSeNPs, and chemically synthesized EPS-capped selenium nanoparticles had similar surface properties, as shown by ζ-potential versus pH profiles and isoelectric point measurements. This study shows that the EPS of anaerobic granular sludge form the organic layer present on the BioSeNPs synthesized by these granules. The EPS also govern the surface charge of these BioSeNPs, thereby contributing to their colloidal properties, hence affecting their fate in the environment and the efficiency of bioremediation technologies.

  15. Wafer Surface Charge Reversal as a Method of Simplifying Nanosphere Lithography for Reactive Ion Etch Texturing of Solar Cells

    Directory of Open Access Journals (Sweden)

    Daniel Inns

    2007-01-01

    Full Text Available A simplified nanosphere lithography process has been developed which allows fast and low-waste maskings of Si surfaces for subsequent reactive ion etching (RIE texturing. Initially, a positive surface charge is applied to a wafer surface by dipping in a solution of aluminum nitrate. Dipping the positive-coated wafer into a solution of negatively charged silica beads (nanospheres results in the spheres becoming electrostatically attracted to the wafer surface. These nanospheres form an etch mask for RIE. After RIE texturing, the reflection of the surface is reduced as effectively as any other nanosphere lithography method, while this batch process used for masking is much faster, making it more industrially relevant.

  16. Lithium-ion battery aging mechanisms and life model under different charging stresses

    Science.gov (United States)

    Gao, Yang; Jiang, Jiuchun; Zhang, Caiping; Zhang, Weige; Ma, Zeyu; Jiang, Yan

    2017-07-01

    The charging time-consuming and lifespan of lithium-ion batteries have always been the bottleneck for the tremendous application of electric vehicles. In this paper, cycle life tests are conducted to reveal the influence of different charging current rates and cut-off voltages on the aging mechanism of batteries. The long-term effects of charging current rates and cut-off voltages on capacity degradation and resistance increase are compared. The results show that there exists a critical charging current and a critical charging cut-off voltage. When the charging stress exceeds the critical value, battery degradation speed will be greatly accelerated. Furthermore, battery aging mechanisms at various charging currents and cut-off voltages are investigated using incremental capacity analysis. It is indicated that charging current and cut-off voltage should be reduced to retard battery degradation when the battery degrades to a certain extent. The time when the loss of electrode material accelerates is taken as the crisis to reduce charging current and the time when the loss of lithium inventory accelerates is taken as the crisis to reduce charging cut-off voltage. Moreover, an experiential model quantitatively describing the relationship between capacity degradation rate and charging stresses at different aging states is established.

  17. Modeling charge polarization voltage for large lithium-ion batteries in electric vehicles

    Directory of Open Access Journals (Sweden)

    Yan Jiang

    2013-06-01

    Full Text Available Purpose: Polarization voltage of the lithium-ion battery is an important parameter that has direct influence on battery performance. The paper aims to analyze the impedance characteristics of the lithium-ion battery based on EIS data. Design/methodology/approach: The effects of currents, initial SOC of the battery on charge polarization voltage are investigated, which is approximately linear function of charge current. The change of charge polarization voltage is also analyzed with the gradient analytical method in the SOC domain. The charge polarization model with two RC networks is presented, and parts of model parameters like Ohmic resistance and charge transfer impedance are estimated by both EIS method and battery constant current testing method. Findings: This paper reveals that the Ohmic resistance accounts for much contribution to battery total polarization compared to charge transfer impedance. Practical implications: Experimental results demonstrate the efficacy of the model with the proposed identification method, which provides the foundation for battery charging optimization. Originality/value: The paper analyzed the impedance characteristics of the lithium-ion battery based on EIS data, presented a charge polarization model with two RC networks, and estimated parameters like Ohmic resistance and charge transfer impedance.

  18. Optimal Day-ahead Charging Scheduling of Electric Vehicles through an Aggregative Game Model

    DEFF Research Database (Denmark)

    Liu, Zhaoxi; Wu, Qiuwei; Huang, Shaojun

    2017-01-01

    The electric vehicle (EV) market has been growing rapidly around the world. With large scale deployment of EVs in power systems, both the grid and EV owners will benefit if the flexible demand of EV charging is properly managed through the electricity market. When EV charging demand is considerable...... in a grid, it will impact spot prices in the electricity market and consequently influence the charging scheduling itself. The interaction between the spot prices and the EV demand needs to be considered in the EV charging scheduling, otherwise it will lead to a higher charging cost. A day-ahead EV charging...... scheduling based on an aggregative game model is proposed in this paper. The impacts of the EV demand on the electricity prices are formulated with the game model in the scheduling considering possible actions of other EVs. The existence and uniqueness of the pure strategy Nash equilibrium are proved...

  19. Mécanismes d'écoulement des charges à la surface des polymères granulaires

    Directory of Open Access Journals (Sweden)

    M. Kachi

    2014-09-01

    Full Text Available Les forces électriques s’exerçant sur des polymères granulaires chargés sont mises à profit dans plusieurs processus électrostatiques. La dynamique de charges de surface de ces matériaux est très importante pour ce type de processus. Le but de ce papier est d’analyser l’écoulement des charges à la surface de couches compactes de polymères granulaires, en interprétant les mesures sans contact réalisées par trois sondes de potentiel, de champ et de charge, ayant chacune une taille différente. Des mesures du profile de potentiel à différents instants sont également réalisées afin d’expliquer les différences entre les vitesses de déclin de potentiel, de champ et de charge mesurées par les trois sondes. Les résultats mettent en évidence un écoulement transversal et longitudinal de la charge surfacique.

  20. A Hierarchical Optimization Model for a Network of Electric Vehicle Charging Stations

    Directory of Open Access Journals (Sweden)

    Cuiyu Kong

    2017-05-01

    Full Text Available Charging station location decisions are a critical element in mainstream adoption of electric vehicles (EVs. The consumer confidence in EVs can be boosted with the deployment of carefully-planned charging infrastructure that can fuel a fair number of trips. The charging station (CS location problem is complex and differs considerably from the classical facility location literature, as the decision parameters are additionally linked to a relatively longer charging period, battery parameters, and available grid resources. In this study, we propose a three-layered system model of fast charging stations (FCSs. In the first layer, we solve the flow capturing location problem to identify the locations of the charging stations. In the second layer, we use a queuing model and introduce a resource allocation framework to optimally provision the limited grid resources. In the third layer, we consider the battery charging dynamics and develop a station policy to maximize the profit by setting maximum charging levels. The model is evaluated on the Arizona state highway system and North Dakota state network with a gravity data model, and on the City of Raleigh, North Carolina, using real traffic data. The results show that the proposed hierarchical model improves the system performance, as well as the quality of service (QoS, provided to the customers. The proposed model can efficiently assist city planners for CS location selection and system design.

  1. Business Models for Solar Powered Charging Stations to Develop Infrastructure for Electric Vehicles

    OpenAIRE

    Robinson, Jessica; Brase, Gary; Griswold, Wendy; Jackson, Chad; Erickson, Larry

    2014-01-01

    Electric power must become less dependent on fossil fuels and transportation must become more electric to decrease carbon emissions and mitigate climate change. Increasing availability and accessibility of charging stations is predicted to increase purchases of electric vehicles. In order to address the current inadequate charging infrastructure for electric vehicles, major entities must adopt business models for solar powered charging stations (SPCS). These SPCS should be located in parking ...

  2. Study of baryon octet charge form factors in perturbative chiral quark model

    International Nuclear Information System (INIS)

    Liu, X.Y.; Khosonthongkee, K.; Limphirat, A.; Yan, Y.

    2014-01-01

    The charge form factors of baryon octet are studied in the perturbative chiral quark model (PCQM). The relativistic quark wave function is extracted by fitting the theoretical results of the nucleon charge form factors to the experimental data and the predetermined quark wave function is applied to study the charge form factors of other octet baryons. The PCQM results are found, based on the predetermined quark wave function, in good agreement with the experimental data. (author)

  3. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

    Science.gov (United States)

    Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

    1993-01-01

    The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

  4. Solvent Role in the Formation of Electric Double Layers with Surface Charge Regulation: A Bystander or a Key Participant?

    Science.gov (United States)

    Fleharty, Mark E.; van Swol, Frank; Petsev, Dimiter N.

    2016-01-01

    The charge formation at interfaces involving electrolyte solutions is due to the chemical equilibrium between the surface reactive groups and the potential determining ions in the solution (i.e., charge regulation). In this Letter we report our findings that this equilibrium is strongly coupled to the precise molecular structure of the solution near the charged interface. The neutral solvent molecules dominate this structure due to their overwhelmingly large number. Treating the solvent as a structureless continuum leads to a fundamentally inadequate physical picture of charged interfaces. We show that a proper account of the solvent effect leads to an unexpected and complex system behavior that is affected by the molecular and ionic excluded volumes and van der Waals interactions.

  5. Effect of surface charge on the colloidal stability and in vitro uptake of carboxymethyl dextran-coated iron oxide nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Ayala, Vanessa; Herrera, Adriana P.; Latorre-Esteves, Magda; Torres-Lugo, Madeline [University of Puerto Rico, Department of Chemical Engineering (United States); Rinaldi, Carlos, E-mail: carlos.rinaldi@bme.ufl.edu [University of Florida, J. Crayton Pruitt Family Department of Biomedical Engineering (United States)

    2013-08-15

    Nanoparticle physicochemical properties such as surface charge are considered to play an important role in cellular uptake and particle-cell interactions. In order to systematically evaluate the role of surface charge on the uptake of iron oxide nanoparticles, we prepared carboxymethyl-substituted dextrans with different degrees of substitution, ranging from 38 to 5 groups per chain, and reacted them using carbodiimide chemistry with amine-silane-coated iron oxide nanoparticles with narrow size distributions in the range of 33-45 nm. Surface charge of carboxymethyl-substituted dextran-coated nanoparticles ranged from -50 to 5 mV as determined by zeta potential measurements, and was dependent on the number of carboxymethyl groups incorporated in the dextran chains. Nanoparticles were incubated with CaCo-2 human colon cancer cells. Nanoparticle-cell interactions were observed by confocal laser scanning microscopy and uptake was quantified by elemental analysis using inductively coupled plasma mass spectroscopy. Mechanisms of internalization were inferred using pharmacological inhibitors for fluid-phase, clathrin-mediated, and caveola-mediated endocytosis. Results showed increased uptake for nanoparticles with greater negative charge. Internalization patterns suggest that uptake of the most negatively charged particles occurs via non-specific interactions.

  6. Spin-charge separation in the t-J model: Magnetic and transport anomalies

    International Nuclear Information System (INIS)

    Weng, Z.Y.; Sheng, D.N.; Ting, C.S.

    1995-01-01

    A real spin-charge separation scheme is found based on a saddle-point state of the t-J model. In the one-dimensional (1D) case, such a saddle-point reproduces the correct asymptotic correlations at the strong-coupling fixed point of the model. In the two-dimensional (2D) case, the transverse gauge field confining spinon and holon is shown to be gapped at finite doping so that a spin-charge deconfinement is obtained for its first time in 2D. The gap in the gauge fluctuation disappears at half-filling limit, where a long-range antiferromagnetic order is recovered at zero temperature and spinons become confined. The most interesting features of spin dynamics and transport are exhibited at finite doping where exotic residual couplings between spin and charge degrees of freedom lead to systematic anomalies with regard to a Fermi-liquid system. In spin dynamics, a commensurate antiferromagnetic fluctuation with a small, doping-dependent energy scale is found, which is characterized in momentum space by a Gaussian peak at (π/a,π/a) with a doping-dependent width. This commensurate magnetic fluctuation contributes a non-Korringa behavior for the NMR spin-lattice relaxation rate. There also exists a characteristic temperature scale below thich a pseudogap behavior appears in the spin dynamics. Furthermore, an incommensurate magnetic fluctuation is also obtained at a finite energy regime. In the transport, a strong-range phase intereference leads to an effective holon Lagrangian which can give rise to a series of interesting phenomena including linear-T resistivity and a T 2 Hall angle. We discuss the striking similarities of these theoretical features with those found in the high-T c cuprates and give a consistent picture for the latter. Electronic properties like Fermi surface and superconducting pairing in this framework are also discussed

  7. Dynamical modeling of surface tension

    International Nuclear Information System (INIS)

    Brackbill, J.U.; Kothe, D.B.

    1996-01-01

    In a recent review it is said that free-surface flows ''represent some of the difficult remaining challenges in computational fluid dynamics''. There has been progress with the development of new approaches to treating interfaces, such as the level-set method and the improvement of older methods such as the VOF method. A common theme of many of the new developments has been the regularization of discontinuities at the interface. One example of this approach is the continuum surface force (CSF) formulation for surface tension, which replaces the surface stress given by Laplace's equation by an equivalent volume force. Here, we describe how CSF might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin. This reformulation suggests that if one eliminates the computation of curvature in terms of a unit normal vector, parasitic currents may be eliminated For this reformulation to work, it is necessary that transition region thickness be controlled. Various means for this, in addition to the one discussed by Jacqmin are discussed

  8. Rapid Charged Geosynchronous Debris Perturbation Modeling of Electrodynamic Disturbances

    Science.gov (United States)

    Hughes, Joseph; Schaub, Hanspeter

    2018-04-01

    Charged space objects experience small perturbative torques and forces from their interaction with Earth's magnetic field. These small perturbations can change the orbits of lightweight, uncontrolled debris objects dramatically even over short periods. This paper investigates the effects of the isolated Lorentz force, the effects of including or neglecting this and other electromagnetic perturbations in a full propagation, and then analyzes for which objects electromagnetic effects have the most impact. It is found that electromagnetic forces have a negligible impact on their own. However, if the center of charge is not collocated with the center of mass, electromagnetic torques are produced which do impact the attitude, and thus the position by affecting the direction and magnitude of the solar radiation pressure force. The objects for which electrostatic torques have the most influence are charged above the kilovolt level, have a difference between their center of mass and center of charge, have highly attitude-dependent cross-sectional area, and are not spinning stably about an axis of maximum inertia. Fully coupled numerical simulation illustrate the impact of electromagnetic disturbances through the solar radiation pressure coupling.

  9. Buffer-eliminated, charge-neutral epitaxial graphene on oxidized 4H-SiC (0001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Sirikumara, Hansika I., E-mail: hansi.sirikumara@siu.edu; Jayasekera, Thushari, E-mail: thushari@siu.edu [Department of Physics, Southern Illinois University, Carbondale, Illinois 62901 (United States)

    2016-06-07

    Buffer-eliminated, charge-neutral epitaxial graphene (EG) is important to enhance its potential in device applications. Using the first principles Density Functional Theory calculations, we investigated the effect of oxidation on the electronic and structural properties of EG on 4H-SiC (0001) surface. Our investigation reveals that the buffer layer decouples from the substrate in the presence of both silicate and silicon oxy-nitride at the interface, and the resultant monolayer EG is charge-neutral in both cases. The interface at 4H-SiC/silicate/EG is characterized by surface dangling electrons, which opens up another route for further engineering EG on 4H-SiC. Dangling electron-free 4H-SiC/silicon oxy-nitride/EG is ideal for achieving charge-neutral EG.

  10. Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation.

    Science.gov (United States)

    Ikeshoji, Tamio; Otani, Minoru; Hamada, Ikutaro; Okamoto, Yasuharu

    2011-12-07

    The water dissociation reaction and water molecule configuration on a positively charged platinum (111) surface were investigated by means of first principles molecular dynamics under periodic boundary conditions. Water molecules on the Pt surface were mostly in the O-down orientation but some H-down structures were also found. OH(-) ion, generated by removing H from H(2)O in the bulk region, moved to the Pt surface, on which a positive charge is induced, by a Grotthuss-like proton-relay mechanism and adsorbed on it as OH(Pt). Hydrogen atom exchange between OH(Pt) and a near-by water molecule frequently occurred on the Pt surface and had a low activation energy of the same order as room temperature energy. When a positive charge (7 μC cm(-2)) was added to the Pt surface, H(3)O(+) and OH(Pt) were generated from 2H(2)O on the Pt. This may be coupled with an electron transfer to the Pt electrode [2H(2)O → H(3)O(+) + OH(Pt) + e(-)]. The opposite reaction was also observed on the same charged surface during a simulation of duration about 10 ps; it is a reversible redox reaction. When further positive charge (14 μC cm(-2)) was added, the reaction shifted to the right hand side completely. Thus, this one-electron transfer reaction, which is a part of the oxygen electrode reaction in fuel cells and water electrolysis, was confirmed to be a low activation energy process.

  11. Modelling Inductive Charging of Battery Electric Vehicles using an Agent-Based Approach

    Directory of Open Access Journals (Sweden)

    Zain Ul Abedin

    2014-09-01

    Full Text Available The introduction of battery electric vehicles (BEVs could help to reduce dependence on fossil fuels and emissions from transportation and as such increase energy security and foster sustainable use of energy resources. However a major barrier to the introduction of BEVs is their limited battery capacity and long charging durations. To address these issues of BEVs several solutions are proposed such as battery swapping and fast charging stations. However apart from these stationary modes of charging, recently a new mode of charging has been introduced which is called inductive charging. This allows charging of BEVs as they drive along roads without the need of plugs, using induction. But it is unclear, if and how such technology could be utilized best. In order to investigate the possible impact of the introduction of such inductive charging infrastructure, its potential and its optimal placement, a framework for simulating BEVs using a multi-agent transport simulation was used. This framework was extended by an inductive charging module and initial test runs were performed. In this paper we present the simulation results of these preliminary tests together with analysis which suggests that battery sizes of BEVs could be reduced even if inductive charging technology is implemented only at a small number of high traffic volume links. The paper also demonstrates that our model can effectively support policy and decision making for deploying inductive charging infrastructure.

  12. Systematic investigation of the barrier discharge operation in helium, nitrogen, and mixtures: discharge development, formation and decay of surface charges

    Science.gov (United States)

    Tschiersch, R.; Bogaczyk, M.; Wagner, H.-E.

    2014-09-01

    As a logical extension to previous investigations of the barrier discharge (BD) in helium and nitrogen, the present work reports on the operation in any mixtures of both pure gases. Using a well-established plane-parallel discharge cell configuration allows to study the influence of the He/N2 mixing ratio on the formation of different discharge modes. Their characterization was made by measuring the discharge emission development together with the formation and decay of surface charges on a bismuth silicon oxide (Bi12SiO20, BSO) crystal. This was realized by the simultaneous application of the spatio-temporally resolved optical emission spectroscopy, and the electro-optic Pockels effect in combination with a CCD high speed camera. The existence diagram for diffuse and filamentary BDs was determined by varying the amplitude and shape of the applied voltage. Over the entire range of the He/N2 ratio, the diffuse mode can be operated at moderate voltage amplitudes whereas filamentation occurs at significant overvoltage and is favoured by a high voltage slew rate. Irrespective of the discharge mode, the overall charge transfer during a discharge breakdown is found to be in excellent agreement with the amount of accumulated surface charges. An exponential decay of the surface charge deposited on the BSO crystal is induced by LED illumination beyond a typical discharge cycle. During the decay process, a broadening of the radial profiles of positive as well as negative surface charge spots originating from previous microdischarges is observed. The investigations contribute to a better understanding of the charge accumulation at a dielectric.

  13. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    Science.gov (United States)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  14. Morphological Analysis on Business Model of Electric Vehicles Charging Infrastructure in China

    DEFF Research Database (Denmark)

    Li, Suxiu; Liu, Yingqi; Wang, Jingyu

    2016-01-01

    The issues of energy crisis and environment pollution have paved opportunities to electric vehicles (EVs), many countries take it as an effective way to reducing the depletion of fossil fuels and CO2 emissions. As the energy supply of electric vehicles, the development of charging infrastructure...... plays a big role in the process of EVs industrialization. Based on the morphological box of EVs charging infrastructure business model aboard proposed by foreign scholars Kley etc., and considering the status quo of EVs charging infrastructure in China, this paper finally builds a morphological box...... of EVs charging infrastructure business model for China, and takes the city Shenzhen as a case study. The research shows that we can achieve EVs Charging infrastructure business model innovation by combining design possibility on the right side of morphological box as much as possible....

  15. Poly-l-lysine-Coated Silver Nanoparticles as Positively Charged Substrates for Surface-Enhanced Raman Scattering

    NARCIS (Netherlands)

    Marsich, L.; Bonifacio, A.; Mandal, S.; Krol, S.; Beleites, C.; Sergo, V.

    2012-01-01

    Positively charged nanoparticles to be used as substrates for surface-enhanced Raman scattering (SERS) were prepared by coating citrate-reduced silver nanoparticles with the cationic polymer poly-l-lysine. The average diameter of the coated nanoparticles is 75 nm, and their zeta potential is +62.3

  16. Evolution of Surface Temperature of a 13 Amp Hour Nano Lithium-Titanate Battery Cell under Fast Charging

    DEFF Research Database (Denmark)

    Saeed Madani, Seyed; Swierczynski, Maciej Jozef; Kær, Søren Knudsen

    2017-01-01

    is to study the surface temperature evolution of a 13 Ah Nano Lithium-Titanate battery cell for the usage of rechargeable energy storage system under fast charging conditions. The nominal voltage of the cell is 2.26V and the nominal capacity is 13.4 Ah. In this research, contact thermocouples were employed...

  17. Tailoring the surface charge of an ultrafiltration hollow fiber by addition of a polyanion to the coagulation bore liquid

    NARCIS (Netherlands)

    Kopec, K.K.; Dutczak, S.M.; Wessling, Matthias; Stamatialis, Dimitrios

    2011-01-01

    In this work, we report a new in-line method to tailor the surface properties of porous ultrafiltration membranes in a one-step spinning process. A highly charged polyimide P84 hollow fiber membrane can be obtained by dissolving as less as 3% of sulphonated poly(ether ether ketone) (SPEEK) in the

  18. Ionic self-assembly of porphyrin nanostructures on the surface of charge-altered track-etched membranes

    CSIR Research Space (South Africa)

    Mongwaketsi, N

    2010-01-01

    Full Text Available and Sn(IV) tetrakis(4-pyridyl)porphyrin were used to synthesize ionic self-assembled porphyrin nanorods. The track-etched membranes surface charge was changed from negative to positive using polyethyleneimine. The porphyrin nanorods were either filtered...

  19. Investigating the parameters affecting the adsorption of amino acids onto AgCl nanoparticles with different surface charges.

    Science.gov (United States)

    Absalan, Ghodratollah; Ghaemi, Maryam

    2012-11-01

    In this paper, adsorption behaviors of typical neutral (alanine), acidic (glutamic acid) and basic (lysine) amino acids onto the surfaces of neutral as well as positively and negatively charged silver chloride nanoparticles were examined. Silver chloride nanoparticles with different charges and different water content were synthesized by reverse micelle method. The adsorptions of the above mentioned amino acids onto the surfaces of differently charged silver chloride nanoparticles were found to depend strongly on various parameters including pH of the aqueous solution, type of amino acid, water to surfactant mole ratio, and type of charges on the surfaces of silver chloride nanoparticles. It was found that the interaction of -NH(3) (+) groups of the amino acids with silver ion could be a driving force for adsorption of amino acids. Alanine and Glutamic acid showed almost similar trend for being adsorbed on the surface of silver chloride nanoparticles. Electrostatic interaction, hydrophobicity of both nanoparticle and amino acid, complex formation between amine group and silver ion, interaction between protonated amine and silver ion as well as the number of nanoparticles per unit volume of solution were considered for interpreting the observed results.

  20. Charge modification of the endothelial surface layer modulates the permeability barrier of isolated rat mesenteric small arteries

    NARCIS (Netherlands)

    van Haaren, Paul M. A.; VanBavel, Ed; Vink, Hans; Spaan, Jos A. E.

    2005-01-01

    We hypothesized that modulation of the effective charge density of the endothelial surface layer ( ESL) results in altered arterial barrier properties to transport of anionic solutes. Rat mesenteric small arteries ( diameter similar to 190 mu m) were isolated, cannulated, perfused, and superfused

  1. Dynamic Factor Models for the Volatility Surface

    DEFF Research Database (Denmark)

    van der Wel, Michel; Ozturk, Sait R.; Dijk, Dick van

    The implied volatility surface is the collection of volatilities implied by option contracts for different strike prices and time-to-maturity. We study factor models to capture the dynamics of this three-dimensional implied volatility surface. Three model types are considered to examine desirable...

  2. Energy-spectrum against topological charge in a nonlinear model in three space-dimensions

    International Nuclear Information System (INIS)

    Kundu, A.

    1981-08-01

    A nonlinear field model in three space-dimensions with nontrivial Hopf invariant is studied in an intermediate S 3 -manifold. Energy-spectrum of the system for different values of topological charge is calculated numerically, which with fair accuracy coincides with E 1 n(n+1)/2 where n=topological charge. (author)

  3. Effective charge model in the theory of infrared intensities and its application for study of charge di.stribution in the molecules of organometallic compounds

    International Nuclear Information System (INIS)

    Aleksanyan, V.T.; Samvelyan, S.Kh.

    1984-01-01

    General principles of plotting the parametric theory of IR spectrum intensities of polyatomic molecules are outlined. The development of the effective charges model in this theory is considered and the mathematical formalism of the first approximation of the method of effective atom charges is described in detail. The results of calculations of charges distribution in the Mo(CO) 6 , W(CO) 6 , Cp 2 V, Cp 2 Ru and others (Cp-cyclopentadiene), performed in the frame work of the outlined scheme are presented. It is shown that in the investigated carbonyles the effective charge on oxygen and metal atoms is negative, on carbon atom - positive. In dicyclopentavienyl complexes the effective charge on the metal atom is positive and is not over 0.6e; charge values on hydrogen and carbon atoms do not exceed, 0.10-0.15e. The notions of ''electrovalence'' of coordination bond and charge distribution in the case of metallocenes are not correlated

  4. Electronic coupling effects and charge transfer between organic molecules and metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Forker, Roman

    2010-07-01

    We employ a variant of optical absorption spectroscopy, namely in situ differential reflectance spectroscopy (DRS), for an analysis of the structure-properties relations of thin epitaxial organic films. Clear correlations between the spectra and the differently intense coupling to the respective substrates are found. While rather broad and almost structureless spectra are obtained for a quaterrylene (QT) monolayer on Au(111), the spectral shape resembles that of isolated molecules when QT is grown on graphite. We even achieve an efficient electronic decoupling from the subjacent Au(111) by inserting an atomically thin organic spacer layer consisting of hexa-peri-hexabenzocoronene (HBC) with a noticeably dissimilar electronic behavior. These observations are further consolidated by a systematic variation of the metal substrate (Au, Ag, and Al), ranging from inert to rather reactive. For this purpose, 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is chosen to ensure comparability of the molecular film structures on the different metals, and also because its electronic alignment on various metal surfaces has previously been studied with great intensity. We present evidence for ionized PTCDA at several interfaces and propose the charge transfer to be related to the electronic level alignment governed by interface dipole formation on the respective metals. (orig.)

  5. Selective Surface Charge Sign Reversal on Metallic Carbon Nanotubes for Facile Ultrahigh Purity Nanotube Sorting.

    Science.gov (United States)

    Wang, Jing; Nguyen, Tuan Dat; Cao, Qing; Wang, Yilei; Tan, Marcus Y C; Chan-Park, Mary B

    2016-03-22

    Semiconducting (semi-) single-walled carbon nanotubes (SWNTs) must be purified of their metallic (met-) counterparts for most applications including nanoelectronics, solar cells, chemical sensors, and artificial skins. Previous bulk sorting techniques are based on subtle contrasts between properties of different nanotube/dispersing agent complexes. We report here a method which directly exploits the nanotube band structure differences. For the heterogeneous redox reaction of SWNTs with oxygen/water couple, the aqueous pH can be tuned so that the redox kinetics is determined by the availability of nanotube electrons only at/near the Fermi level, as predicted quantitatively by the Marcus-Gerischer (MG) theory. Consequently, met-SWNTs oxidize much faster than semi-SWNTs and only met-SWNTs selectively reverse the sign of their measured surface zeta potential from negative to positive at the optimized acidic pH when suspended with nonionic surfactants. By passing the redox-reacted nanotubes through anionic hydrogel beads, we isolate semi-SWNTs to record high electrically verified purity above 99.94% ± 0.04%. This facile charge sign reversal (CSR)-based sorting technique is robust and can sort SWNTs with a broad diameter range.

  6. Toward a Molecular Understanding of Protein Solubility: Increased Negative Surface Charge Correlates with Increased Solubility

    Science.gov (United States)

    Kramer, Ryan M.; Shende, Varad R.; Motl, Nicole; Pace, C. Nick; Scholtz, J. Martin

    2012-01-01

    Protein solubility is a problem for many protein chemists, including structural biologists and developers of protein pharmaceuticals. Knowledge about how intrinsic factors influence solubility is limited due to the difficulty of obtaining quantitative solubility measurements. Solubility measurements in buffer alone are difficult to reproduce, because gels or supersaturated solutions often form, making it impossible to determine solubility values for many proteins. Protein precipitants can be used to obtain comparative solubility measurements and, in some cases, estimations of solubility in buffer alone. Protein precipitants fall into three broad classes: salts, long-chain polymers, and organic solvents. Here, we compare the use of representatives from two classes of precipitants, ammonium sulfate and polyethylene glycol 8000, by measuring the solubility of seven proteins. We find that increased negative surface charge correlates strongly with increased protein solubility and may be due to strong binding of water by the acidic amino acids. We also find that the solubility results obtained for the two different precipitants agree closely with each other, suggesting that the two precipitants probe similar properties that are relevant to solubility in buffer alone. PMID:22768947

  7. Mechanical Properties of Surface-Charged Poly(Methyl Methacrylate as Denture Resins

    Directory of Open Access Journals (Sweden)

    Sang E. Park

    2009-01-01

    Full Text Available The aim of this study was to examine the mechanical properties of a new surface-modified denture resin for its suitability as denture base material. This experimental resin is made by copolymerization of methacrylic acid (MA to poly(methyl methacrylate (PMMA to produce a negative charge. Four experimental groups consisted of Orthodontic Dental Resin (DENTSPLY Caulk as a control and three groups of modified PMMA (mPMMA produced at differing ratios of methacrylic acid (5 : 95, 10 : 90, and 20 : 80 MA : MMA. A 3-point flexural test using the Instron Universal Testing Machine (Instron Corp. measured force-deflection curves and a complete stress versus strain history to calculate the transverse strength, transverse deflection, flexural strength, and modulus of elasticity. Analysis of Variance and Scheffe Post-test were performed on the data. Resins with increased methacrylic acid content exhibited lower strength values for the measured physical properties. The most significant decrease occurred as the methacrylic acid content was increased to 20% mPMMA. No significant differences at P<.05 were found in all parameters tested between the Control and 5% mPMMA.

  8. Charge distributions and correlations in fragmentation models for soft hadron collisions

    International Nuclear Information System (INIS)

    Wolf, E.A. de

    1984-01-01

    Data on charge distributions and charge correlations in pp and meson-proton interactions at PS and SPS energies are successfully compared with the Lund fragmentation model for low-psub(T) hadron collisions. It is argued that local conservation of quantum numbers and resonance production, as implemented in fragmentation models, are sufficient ingredients to explain most of the available experimental results at these energies. No necessity is found for dual-sheet contributions considered in DTU-based parton models. (orig.)

  9. Dynamics of Charged Particulate Systems Modeling, Theory and Computation

    CERN Document Server

    Zohdi, Tarek I

    2012-01-01

    The objective of this monograph is to provide a concise introduction to the dynamics of systems comprised of charged small-scale particles. Flowing, small-scale, particles ("particulates'') are ubiquitous in industrial processes and in the natural sciences. Applications include electrostatic copiers, inkjet printers, powder coating machines, etc., and a variety of manufacturing processes. Due to their small-scale size, external electromagnetic fields can be utilized to manipulate and control charged particulates in industrial processes in order to achieve results that are not possible by purely mechanical means alone. A unique feature of small-scale particulate flows is that they exhibit a strong sensitivity to interparticle near-field forces, leading to nonstandard particulate dynamics, agglomeration and cluster formation, which can strongly affect manufactured product quality. This monograph also provides an introduction to the mathematically-related topic of the dynamics of swarms of interacting objects, ...

  10. Anisotropic charged physical models with generalized polytropic equation of state

    Science.gov (United States)

    Nasim, A.; Azam, M.

    2018-01-01

    In this paper, we found the exact solutions of Einstein-Maxwell equations with generalized polytropic equation of state (GPEoS). For this, we consider spherically symmetric object with charged anisotropic matter distribution. We rewrite the field equations into simple form through transformation introduced by Durgapal (Phys Rev D 27:328, 1983) and solve these equations analytically. For the physically acceptability of these solutions, we plot physical quantities like energy density, anisotropy, speed of sound, tangential and radial pressure. We found that all solutions fulfill the required physical conditions. It is concluded that all our results are reduced to the case of anisotropic charged matter distribution with linear, quadratic as well as polytropic equation of state.

  11. Surface pH controls purple-to-blue transition of bacteriorhodopsin. A theoretical model of purple membrane surface

    OpenAIRE

    Szundi, I.; Stoeckenius, W.

    1989-01-01

    We have developed a surface model of purple membrane and applied it in an analysis of the purple-to-blue color change of bacteriorhodopsin which is induced by acidification or deionization. The model is based on dissociation and double layer theory and the known membrane structure. We calculated surface pH, ion concentrations, charge density, and potential as a function of bulk pH and concentration of mono- and divalent cations. At low salt concentrations, the surface pH is significantly lowe...

  12. Description of bipolar charge transport in polyethylene using a fluid model with a constant mobility: model prediction

    International Nuclear Information System (INIS)

    Le Roy, S; Segur, P; Teyssedre, G; Laurent, C

    2004-01-01

    We present a conduction model aimed at describing bipolar transport and space charge phenomena in low density polyethylene under dc stress. In the first part we recall the basic requirements for the description of charge transport and charge storage in disordered media with emphasis on the case of polyethylene. A quick review of available conduction models is presented and our approach is compared with these models. Then, the bases of the model are described and related assumptions are discussed. Finally, results on external current, trapped and free space charge distributions, field distribution and recombination rate are presented and discussed, considering a constant dc voltage, a step-increase of the voltage, and a polarization-depolarization protocol for the applied voltage. It is shown that the model is able to describe the general features reported for external current, electroluminescence and charge distribution in polyethylene

  13. Understanding charge transfer of Li+ and Na+ ions scattered from metal surfaces with high work function

    International Nuclear Information System (INIS)

    Chen Lin; Wu Wen-Bin; Liu Pin-Yang; Xiao Yun-Qing; Li Guo-Peng; Liu Yi-Ran; Jiang Hao-Yu; Guo Yan-Ling; Chen Xi-Meng

    2016-01-01

    For Li + and Na + ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experimental data, we investigate the velocity-dependent neutral fraction with the modified Brako–Newns (BN) model. The calculated results are in agreement with the experimental data. We find that the parallel velocity effect plays an important role in neutralizing the Li + and Na + ions for large angle scattering. The nonmonotonic velocity behavior of neutral fraction is strongly related to the distance-dependent coupling strength between the atomic level and metal states. (paper)

  14. Inhibition of charge recombination for enhanced dye-sensitized solar cells and self-powered UV sensors by surface modification

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Liang, E-mail: chuliang@njupt.edu.cn [Advanced Energy Technology Center, Nanjing University of Posts and Telecommunications (NUPT), Nanjing 210046 (China); Wuhan National Laboratory for Optoelectronics (WNLO)-School of Physics, Huazhong University of Science and Technology (HUST), Wuhan 430074 (China); Qin, Zhengfei; Liu, Wei [School of Materials Science and Engineering (SMSE), Nanjing University of Posts and Telecommunications (NUPT), Nanjing 210046 (China); Ma, Xin’guo, E-mail: maxg2013@sohu.com [Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy, Hubei University of Technology, Wuhan 430068 (China)

    2016-12-15

    Graphical abstract: Inhibition of charge recombination was utilized to prolong electrode lifetime in dye-sensitized solar cells (DSSCs) and self-powered UV sensors based on TiO{sub 2}-modified SnO{sub 2} photoelectrodes. The electrochemical impedance spectroscopy and open-circuit voltage decay measurements indicated that the electron lifetime was significantly prolonged in DSSCs after TiO{sub 2} modification. And in self-powered UV sensors, the sensitivity and response time were enhanced. - Highlights: • The surface modification to inhibit charge recombination was utilized in photovoltaic devices. • Inhibition of charge recombination can prolong electrode lifetime in photovoltaic devices. • Enhanced DSSCs and self-powered UV sensors based on SnO{sub 2} photoelectrodes were obtained by TiO{sub 2} modification. - Abstract: The surface modification to inhibit charge recombination was utilized in dye-sensitized solar cells (DSSCs) and self-powered ultraviolet (UV) sensors based on SnO{sub 2} hierarchical microspheres by TiO{sub 2} modification. For DSSCs with SnO{sub 2} photoelectrodes modified by TiO{sub 2}, the power conversion efficiency (PCE) was improved from 1.40% to 4.15% under standard AM 1.5G illumination (100 mW/cm{sup 2}). The electrochemical impedance spectroscopy and open-circuit voltage decay measurements indicated that the charge recombination was effectively inhibited, resulting in long electron lifetime. For UV sensors with SnO{sub 2} photoelectrodes modified by TiO{sub 2} layer, the self-powered property was more obvious, and the sensitivity and response time were enhanced from 91 to 6229 and 0.15 s to 0.055 s, respectively. The surface modification can engineer the interface energy to inhibit charge recombination, which is a desirable approach to improve the performance of photoelectric nanodevice.

  15. Combining an Electrothermal and Impedance Aging Model to Investigate Thermal Degradation Caused by Fast Charging

    Directory of Open Access Journals (Sweden)

    Joris de Hoog

    2018-03-01

    Full Text Available Fast charging is an exciting topic in the field of electric and hybrid electric vehicles (EVs/HEVs. In order to achieve faster charging times, fast-charging applications involve high-current profiles which can lead to high cell temperature increase, and in some cases thermal runaways. There has been some research on the impact caused by fast-charging profiles. This research is mostly focused on the electrical, thermal and aging aspects of the cell individually, but these factors are never treated together. In this paper, the thermal progression of the lithium-ion battery under specific fast-charging profiles is investigated and modeled. The cell is a Lithium Nickel Manganese Cobalt Oxide/graphite-based cell (NMC rated at 20 Ah, and thermal images during fast-charging have been taken at four degradation states: 100%, 90%, 85%, and 80% State-of-Health (SoH. A semi-empirical resistance aging model is developed using gathered data from extensive cycling and calendar aging tests, which is coupled to an electrothermal model. This novel combined model achieves good agreement with the measurements, with simulation results always within 2 °C of the measured values. This study presents a modeling methodology that is usable to predict the potential temperature distribution for lithium-ion batteries (LiBs during fast-charging profiles at different aging states, which would be of benefit for Battery Management Systems (BMS in future thermal strategies.

  16. Combined Effects of Surface Charge and Pore Size on Co-enhanced Permeability and Ion Selectivity through RGO-OCNT Nanofiltration Membranes.

    Science.gov (United States)

    Zhang, Haiguang; Quan, Xie; Chen, Shuo; Fan, Xinfei; Wei, Gaoliang; Yu, Hongtao

    2018-04-04

    Nanofiltration (NF) has received much attention for wastewater treatment and desalination. However, NF membranes generally suffer from the trade-off between permeability and selectivity. In this work, the co-enhancement of permeability and ion selectivity was achieved through tuning the surface charge and pore size of oxidized carbon nanotube (OCNT) intercalated reduced graphene oxide (RGO) membranes. With the increase of OCNT content from 0 to 83%, the surface charge and the pore size are increased. The permeability increased to 10.6 L m-2 h-1 bar-1 and rejection rate reached 78.1% for Na2SO4 filtration at a transmembrane pressure of 2 bar, which were 11.8 and 1.3 times higher than those of pristine RGO membrane. The composite membrane also showed 11.1 times higher permeability (11.1 L m-2 h-1 bar-1) and 2.9 times higher rejection rate (35.3%) for NaCl filtration. The analyses based on Donnan steric pore model suggest that the increased permeability is attributed to the combined effects of enlarged pore size and increased surface charge, while the enhanced ion selectivity is mainly dependent on the electrostatic interaction between the membrane and target ions. This finding provides a new insight for the development of high-performance NF membranes in water treatment and desalination.

  17. Single-layer model for surface roughness.

    Science.gov (United States)

    Carniglia, C K; Jensen, D G

    2002-06-01

    Random roughness of an optical surface reduces its specular reflectance and transmittance by the scattering of light. The reduction in reflectance can be modeled by a homogeneous layer on the surface if the refractive index of the layer is intermediate to the indices of the media on either side of the surface. Such a layer predicts an increase in the transmittance of the surface and therefore does not provide a valid model for the effects of scatter on the transmittance. Adding a small amount of absorption to the layer provides a model that predicts a reduction in both reflectance and transmittance. The absorbing layer model agrees with the predictions of a scalar scattering theory for a layer with a thickness that is twice the rms roughness of the surface. The extinction coefficient k for the layer is proportional to the thickness of the layer.

  18. Grazing incidence collisions of ions and atoms with surfaces: from charge exchange to atomic diffraction; Collisions rasantes d'ions ou d'atomes sur les surfaces: de l'echange de charge a la diffraction atomique

    Energy Technology Data Exchange (ETDEWEB)

    Rousseau, P

    2006-09-15

    This thesis reports two studies about the interaction with insulating surfaces of keV ions or atoms under grazing incidence. The first part presents a study of charge exchange processes occurring during the interaction of singly charged ions with the surface of NaCl. In particular, by measuring the scattered charge fraction and the energy loss in coincidence with electron emission, the neutralization mechanism is determined for S{sup +}, C{sup +}, Xe{sup +}, H{sup +}, O{sup +}, Kr{sup +}, N{sup +}, Ar{sup +}, F{sup +}, Ne{sup +} and He{sup +}. These results show the importance of the double electron capture as neutralization process for ions having too much potential energy for resonant capture and not enough for Auger neutralization. We have also studied the ionisation of the projectile and of the surface, and the different Auger-like neutralization processes resulting in electron emission, population of conduction band or excited state. For oxygen scattering, we have measured an higher electron yield in coincidence with scattered negative ion than with scattered atom suggesting the transient formation above the surface of the oxygen doubly negative ion. The second study deals with the fast atom diffraction, a new phenomenon observed for the first time during this work. Due to the large parallel velocity, the surface appears as a corrugated wall where rows interfere. Similarly to the Thermal Atom Scattering the diffraction pattern corresponds to the surface potential and is sensitive to vibrations. We have study the H-NaCl and He-LiF atom-surface potentials in the 20 meV - 1 eV range. This new method offers interesting perspectives for surface characterisation. (author)

  19. Interaction of slow, highly charged ions with the surface of ionic crystals; Wechselwirkung langsamer hochgeladener Ionen mit der Oberflaeche von Ionenkristallen

    Energy Technology Data Exchange (ETDEWEB)

    Heller, Rene

    2009-08-15

    In this thesis the creation of permanent nanostructures induced by the impact of very slow (v{<=}5 x 10{sup 5} m/s) highly charged (q{<=}40) ions on the ionic crystal surfaces of CaF{sub 2} and KBr is investigated. The systematic analysis of the samples surfaces by means of atomic force microscopy supplies information on the influence of the potential as well as the kinetic projectile energy on the process of structure creation. The individual impact of highly charged ions on the KBr(001) surface can initiate the creation of mono-atomic deep pit-like structures -nanopits- with a lateral size of a few 10 nm. The volume of these pits and the corresponding number of sputtered secondary particles show a linear dependence on the projectiles potential energy. For the onset of pit formation a kinetic energy dependent threshold in the potential energy E{sup grenz}{sub pot}(E{sub kin}) could be identified. Based on the defect-mediated desorption by electrons and by including effects of defect agglomeration a consistent model for the process of pit formation was drawn. In this work the recently discovered creation of hillock-like structures by impact of highly charged ions on CaF{sub 2}(111) surfaces could be verified for lowest kinetic energies (E{sub kin}{<=}150 eV x q). For the first time the potential energy of impinging projectiles could be identified to be exclusively responsible for the creation of nanostructures. Furthermore, a shift of potential energy threshold for hillock formation was observed for very small projectile velocities. Within the framework of cooperation with the Vienna University of Technology simulations based on the inelastic thermal spike model were performed, which allowed to interlink the individual hillock formation with a local melting of the ionic lattice. The essential influence of electron emission during the interaction of the highly charged ions with the surface on the process of nanostructuring was taken into consideration by

  20. Response Surface Modeling Using Multivariate Orthogonal Functions

    Science.gov (United States)

    Morelli, Eugene A.; DeLoach, Richard

    2001-01-01

    A nonlinear modeling technique was used to characterize response surfaces for non-dimensional longitudinal aerodynamic force and moment coefficients, based on wind tunnel data from a commercial jet transport model. Data were collected using two experimental procedures - one based on modem design of experiments (MDOE), and one using a classical one factor at a time (OFAT) approach. The nonlinear modeling technique used multivariate orthogonal functions generated from the independent variable data as modeling functions in a least squares context to characterize the response surfaces. Model terms were selected automatically using a prediction error metric. Prediction error bounds computed from the modeling data alone were found to be- a good measure of actual prediction error for prediction points within the inference space. Root-mean-square model fit error and prediction error were less than 4 percent of the mean response value in all cases. Efficacy and prediction performance of the response surface models identified from both MDOE and OFAT experiments were investigated.

  1. Electrostatic Deformation of Liquid Surfaces by a Charged Rod and a Van De Graaff Generator

    Science.gov (United States)

    Slisko, Josip; García-Molina, Rafael; Abril, Isabel

    2014-01-01

    Authors of physics textbooks frequently use the deflection of a thin, vertically falling water jet by a charged balloon, comb, or rod as a visually appealing and conceptually relevant example of electrostatic attraction. Nevertheless, no attempts are made to explore whether these charged bodies could cause visible deformation of a horizontal water…

  2. Examination and Manipulation of Protein Surface Charge in Solution with Electrospray Ionization Mass Spectrometry

    Science.gov (United States)

    Gross, Deborah S.; Van Ryswyk, Hal

    2014-01-01

    Electrospray ionization mass spectrometry (ESI-MS) is a powerful tool for examining the charge of proteins in solution. The charge can be manipulated through choice of solvent and pH. Furthermore, solution-accessible, protonated lysine side chains can be specifically tagged with 18-crown-6 ether to form noncovalent adducts. Chemical derivatization…

  3. An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles.

    Science.gov (United States)

    Ahn, Yongjun; Yeo, Hwasoo

    2015-01-01

    The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station's density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric

  4. An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles.

    Directory of Open Access Journals (Sweden)

    Yongjun Ahn

    Full Text Available The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station's density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive

  5. Surface Adsorption of Oppositely Charged SDS:C(12)TAB Mixtures and the Relation to Foam Film Formation and Stability.

    Science.gov (United States)

    Fauser, Heiko; Uhlig, Martin; Miller, Reinhard; von Klitzing, Regine

    2015-10-08

    The complexation, surface adsorption, and foam film stabiliztation of the oppositely charged surfactants, sodium dodecyl sulfate (SDS) and dodecyl trimethylammonium bromide (C12TAB), is analyzed. The SDS:C12TAB mixing ratio is systematically varied to investigate whether the adsorption of equimolar or irregular catanionic surfactant complexes, and thus a variation in surface charge (i.e., surface excess of either SDS or C12TAB), governs foam film properties. Surface tension measurements indicate that SDS and C12TAB interact electrostatically in order to form stoichometric catanionic surfactant complexes and enhance surface adsorption. On the other hand it can be demonstrated that the SDS:C12TAB mixing ratio and, thus, a change in surface charge and composition plays a decisive role in foam film stabilization. The present study demonstrates that varying the mixing ratio between SDS and C12TAB offers a tool for tailoring surface composition and foam film properties, which are therefore not exclusively mediated by the presence of equimolar catanionic surfactant complexes. The SDS:C12TAB net amount and mixing ratio determine the type, stability, and thinning behavior of the corresponding foam film. These observations indicate the formation of a mixed surface layer, composed of the catanionic surfactant species surrounded by either free SDS or C12TAB molecules in excess. Furthermore, a systematic variation in CBF-NBF transition kinetics is rationalized on the basis of a microscopic phase transition within the foam films. Fundamental knowlegde gained from this research gives insight into the surface adsorption and foam film formation of catanionic surfactant mixtures. The study helps researchers to understand basic mechanisms of foam film stabilization and to use resources more efficiently.

  6. Atomistic simulation of charge effects: From tunable thin film growth to isolation of surface states with spin-orbit coupling

    Science.gov (United States)

    Ming, Wenmei

    This dissertation revitalizes the importance of surface charge effects in semiconductor nanostructures, in particular in the context of thin film growth and exotic electronic structures under delicate spin-orbit coupling. A combination of simulation techniques, including density functional theory calculation, kinetic Monte Carlo method, nonequilibrium Green's function method, and tight binding method, were employed to reveal the underlying physical mechanisms of four topics: (1) Effects of Li doping on H-diffusion in MgH 2 for hydrogen storage. It addresses both the effect of Fermi level tuning by charged dopant and the effect of dopant-defect interaction, and the latter was largely neglected in previous works; (2) Tuning nucleation density of the metal island with charge doping of the graphene substrate. It is the first time that the surface charge doping effect is proposed and studied as an effective approach to tune the kinetics of island nucleation at the early stage of thin film growth; (3) Complete isolation of Rashba surface states on the saturated semiconductor surface. It shows that the naturally saturated semiconductor surface of InSe(0001) with Au single layer film provides a mechanism for the formation of Rashba states with large spin splitting; it opens up an innovative route to obtaining ideal Rashba states without the overwhelming bulk spin-degenerate carriers in spin-dependent transport; (4) Formation of large band gap quantum spin Hall state on Si surface. This study reveals the importance of atomic orbital composition in the formation of a topological insulator, and shows promisingly the possible integration of topological insulator technology into Si-based modern electronic devices.

  7. Squeezout phenomena and boundary layer formation of a model ionic liquid under confinement and charging

    Science.gov (United States)

    Capozza, R.; Vanossi, A.; Benassi, A.; Tosatti, E.

    2015-02-01

    Electrical charging of parallel plates confining a model ionic liquid down to nanoscale distances yields a variety of charge-induced changes in the structural features of the confined film. That includes even-odd switching of the structural layering and charging-induced solidification and melting, with important changes of local ordering between and within layers, and of squeezout behavior. By means of molecular dynamics simulations, we explore this variety of phenomena in the simplest charged Lennard-Jones coarse-grained model including or excluding the effect a neutral tail giving an anisotropic shape to one of the model ions. Using these models and open conditions permitting the flow of ions in and out of the interplate gap, we simulate the liquid squeezout to obtain the distance dependent structure and forces between the plates during their adiabatic approach under load. Simulations at fixed applied force illustrate an effective electrical pumping of the ionic liquid, from a thick nearly solid film that withstands the interplate pressure for high plate charge to complete squeezout following melting near zero charge. Effective enthalpy curves obtained by integration of interplate forces versus distance show the local minima that correspond to layering and predict the switching between one minimum and another under squeezing and charging.

  8. Status of the charged Higgs boson in two Higgs doublet models

    Science.gov (United States)

    Arbey, A.; Mahmoudi, F.; Stål, O.; Stefaniak, T.

    2018-03-01

    The existence of charged Higgs boson(s) is inevitable in models with two (or more) Higgs doublets. Hence, their discovery would constitute unambiguous evidence for new physics beyond the Standard Model (SM). Taking into account all relevant results from direct charged and neutral Higgs boson searches at LEP and the LHC, as well as the most recent constraints from flavour physics, we present a detailed analysis of the current phenomenological status of the charged Higgs sector in a variety of well-motivated two Higgs doublet models (2HDMs). We find that charged Higgs bosons as light as 75 GeV can still be compatible with the combined data, although this implies severely suppressed charged Higgs couplings to all fermions. In more popular models, e.g. the 2HDM of Type II, we find that flavour physics observables impose a combined lower limit on the charged Higgs mass of M_{H^± } ≳ 600 GeV - independent of tan β - which increases to M_{H^± } ≳ 650 GeV for tan β Higgs boson decaying into a lighter neutral Higgs boson and a W boson provides a promising experimental avenue that would greatly complement the existing LHC search programme for charged Higgs boson(s).

  9. Rescue of neural crest-derived phenotypes in a zebrafish CHARGE model by Sox10 downregulation

    Science.gov (United States)

    Asad, Zainab; Pandey, Aditi; Babu, Aswini; Sun, Yuhan; Shevade, Kaivalya; Kapoor, Shruti; Ullah, Ikram; Ranjan, Shashi; Scaria, Vinod; Bajpai, Ruchi; Sachidanandan, Chetana

    2016-01-01

    CHD7 mutations are implicated in a majority of cases of the congenital disorder, CHARGE syndrome. CHARGE, an autosomal dominant syndrome, is known to affect multiple tissues including eye, heart, ear, craniofacial nerves and skeleton and genital organs. Using a morpholino-antisense-oligonucleotide-based zebrafish model for CHARGE syndrome, we uncover a complex spectrum of abnormalities in the neural crest and the crest-derived cell types. We report for the first time, defects in myelinating Schwann cells, enteric neurons and pigment cells in a CHARGE model. We also observe defects in the specification of peripheral neurons and the craniofacial skeleton as previously reported. Chd7 morphants have impaired migration of neural crest cells and deregulation of sox10 expression from the early stages. Knocking down Sox10 in the zebrafish CHARGE model rescued the defects in Schwann cells and craniofacial cartilage. Our zebrafish CHARGE model thus reveals important regulatory roles for Chd7 at multiple points of neural crest development viz., migration, fate choice and differentiation and we suggest that sox10 deregulation is an important driver of the neural crest-derived aspects of Chd7 dependent CHARGE syndrome. PMID:27418670

  10. Conical Intersections, charge localization, and photoisomerization pathway selection in a minimal model of a degenerate monomethine dye

    International Nuclear Information System (INIS)

    Olsen, Seth; McKenzie, Ross H.

    2009-01-01

    We propose a minimal model Hamiltonian for the electronic structure of a monomethine dye, in order to describe the photoisomerization of such dyes. The model describes interactions between three diabatic electronic states, each of which can be associated with a valence bond structure. Monomethine dyes are characterized by a charge-transfer resonance; the indeterminacy of the single-double bonding structure dictated by the resonance is reflected in a duality of photoisomerization pathways corresponding to the different methine bonds. The possible multiplicity of decay channels complicates mechanistic models of the effect of the environment on fluorescent quantum yields, as well as coherent control strategies. We examine the extent and topology of intersection seams between the electronic states of the dye and how they relate to charge localization and selection between different decay pathways. We find that intersections between the S 1 and S 0 surfaces only occur for large twist angles. In contrast, S 2 /S 1 intersections can occur near the Franck-Condon region. When the molecule has left-right symmetry, all intersections are associated with con- or disrotations and never with single bond twists. For asymmetric molecules (i.e., where the bridge couples more strongly to one end) the S 2 and S 1 surfaces bias torsion about different bonds. Charge localization and torsion pathway biasing are correlated. We relate our observations with several recent experimental and theoretical results, which have been obtained for dyes with similar structure.

  11. A Model of Ball Lightning as a Formation of Water Molecules Confining an Electric Charge and the Classical Theory of the Electron

    Science.gov (United States)

    Tennakone, K.

    2012-04-01

    Ball lightning or faintly luminous floating spheres with radii of the order of ten centimeters appearing transiently in air notably during stormy weather continue to remain an unresolved phenomenon. It is suggested that these objects are organized structures constituted of an electrically charged spherical thin shell of electro-frozen dipole oriented water molecules carrying an electric charge, balanced by the internal negative pressure and outward electrostatic stress. A model presented, resembling the classical theory of the electron with Poincare stresses explain almost all observed attributes of this phenomenon. The possibility of realizing macroscopic spherical surface charge distributions in the vacuum and their implication on the problem of electron are commented.

  12. Charged-current inclusive neutrino cross sections in the SuperScaling model

    Energy Technology Data Exchange (ETDEWEB)

    Ivanov, M. V., E-mail: martin.inrne@gmail.com [Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, Sofia 1784 (Bulgaria); Grupo de Física Nuclear, Departamento de Física Atómica, Molecular y Nuclear, Facultad de Ciencias Físicas, Universidad Complutense de Madrid, Madrid E-28040 (Spain); Megias, G. D.; Caballero, J. A. [Departamento de Física Atómica, Molecular y Nuclear, Universidad de Sevilla, 41080 Sevilla (Spain); González-Jiménez, R. [Department of Physics and Astronomy, Ghent University, Proeftuinstraat 86, B-9000 Gent (Belgium); Moreno, O.; Donnelly, T. W. [Center for Theoretical Physics, Laboratory for Nuclear Science and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Barbaro, M. B. [Dipartimento di Fisica, Università di Torino and INFN, Sezione di Torino, Via P. Giuria 1, 10125 Torino (Italy); Antonov, A. N. [Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, Sofia 1784 (Bulgaria); Moya de Guerra, E.; Udías, J. M. [Grupo de Física Nuclear, Departamento de Física Atómica, Molecular y Nuclear, Facultad de Ciencias Físicas, Universidad Complutense de Madrid, Madrid E-28040 (Spain)

    2016-03-25

    SuperScaling model (SuSA) predictions to neutrino-induced charged-current π{sup +} production in the Δ-resonance region are explored under MiniBooNE experimental conditions. The SuSA charged-current π{sup +} results are in good agreement with data on neutrino flux-averaged double-differential cross sections. The SuSA model for quasielastic scattering and its extension to the pion production region are used for predictions of charged-current inclusive neutrino-nucleus cross sections. Results are also compared with the T2K experimental data for inclusive scattering.

  13. Physical constants and invariant charges of the U(1) x SU(3) model

    Energy Technology Data Exchange (ETDEWEB)

    Efremov, A.V.; Ivanov, S.V.; Nesterenko, V.A.

    1981-11-01

    We have investigated the form of the invariant charges in a unified model of the strong and electromagnetic interactions. We have considered the asymptotic properties of the interaction constants in the Higgs sector. We conclude that the dependence of the invariant charges on Vertical Barq/sup 2/Vertical Bar does not contradict the constraints which are imposed on the parameters of the model by experimental tests of QED.

  14. A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

    OpenAIRE

    Krishnan, M.

    2017-01-01

    We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addresses the phenomena of charge regulation and renormalization, both of which underpin the electrostat...

  15. Beta functions and central charge of supersymmetric sigma models with torsion

    International Nuclear Information System (INIS)

    Guadagnini, E.; Mintchev, M.

    1987-01-01

    We present a method for the computation of the renormalization group β-functions and the central charge in two-dimensional supersymmetric sigma models in a gravitational background. The two-loops results are exhibited. We use the Pauli-Villars regularization which preserves supersymmetry and permits an unambiguous treatment of the model with torsion. The central charge we derive for a general manifold is in agreement with the expression found on group manifolds. (orig.)

  16. Ligand and Charge Distribution (LCD) model for the description of fulvic acid adsorption to goethite

    NARCIS (Netherlands)

    Weng, L.P.; Riemsdijk, van W.H.; Koopal, L.K.; Hiemstra, T.

    2006-01-01

    The LCD model (Ligand and Charge Distribution) has recently been proposed to describe the adsorption of humic substances to oxides, in which the CD-MUSIC model and the NICA model for ion binding to respectively oxides and humic substances are integrated. In this paper, the LCD model is improved by

  17. Critical capture distances for highly charged ions above dielectric covered metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lake, R.E., E-mail: russell.lake@nist.gov [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29634 (United States); Pomeroy, J.M. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Sosolik, C.E. [Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29634 (United States)

    2011-06-01

    We model the first stage of the electronic interaction between an ion and a metal surface covered with a thin dielectric layer. Specifically, we seek to answer two questions. (i) As an ion approaches the surface from far away, does the first electron that it captures originate from the exposed dielectric layer or the metal underneath it? (ii) What is the ion's distance from the metal when the first electron is captured? To answer these questions, the classical potential that an electron is subject to during the interaction is calculated. The dielectric film is treated as a continuum with simple band structure. We input the parameters from recent experiments (Co with 1.5 nm thick Al{sub 2}O{sub 3} film) and found that (i) the first capture proceeds from the metal, and (ii) the dielectric film extends the distance threshold for first capture compared to a metal with no film.

  18. Quasi-integrability in deformed sine-Gordon models and infinite towers of conserved charges

    Science.gov (United States)

    Blas, Harold; Callisaya, Hector Flores

    2018-02-01

    We have studied the space-reflection symmetries of some soliton solutions of deformed sine-Gordon models in the context of the quasi-integrability concept. Considering a dual pair of anomalous Lax representations of the deformed model we compute analytically and numerically an infinite number of alternating conserved and asymptotically conserved charges through a modification of the usual techniques of integrable field theories. The charges associated to two-solitons with a definite parity under space-reflection symmetry, i.e. kink-kink (odd parity) and kink-antikink (even parity) scatterings with equal and opposite velocities, split into two infinite towers of conserved and asymptotically conserved charges. For two-solitons without definite parity under space-reflection symmetry (kink-kink and kink-antikink scatterings with unequal and opposite velocities) our numerical results show the existence of the asymptotically conserved charges only. However, we show that in the center-of-mass reference frame of the two solitons the parity symmetries and their associated set of exactly conserved charges can be restored. Moreover, the positive parity breather-like (kink-antikink bound state) solution exhibits a tower of exactly conserved charges and a subset of charges which are periodic in time. We back up our results with extensive numerical simulations which also demonstrate the existence of long lived breather-like states in these models. The time evolution has been simulated by the 4th order Runge-Kutta method supplied with non-reflecting boundary conditions.

  19. Unbiased Charged Circular CMUT Microphone: Lumped-Element Modeling and Performance.

    Science.gov (United States)

    Koymen, Hayrettin; Atalar, Abdullah; Guler, Saadettin; Koymen, Itir; Tasdelen, A Sinan; Unlugedik, Asli

    2018-01-01

    An energy-consistent lumped-element equivalent circuit model for charged circular capacitive micromachined ultrasonic transducer (CMUT) cell is derived and presented. It is analytically shown and experimentally verified that a series dc voltage source at the electrical terminals is sufficient to model the charging in CMUT. A model-based method for determining this potential from impedance measurements at low bias voltages is presented. The model is validated experimentally using an airborne CMUT, which resonates at 103 kHz. Impedance measurements, reception measurements at resonance and off-resonance, and the transient response of the CMUT are compared with the model predictions.

  20. Surface charge-transfer complex formation of catechol on titanium(IV) oxide and the application to bio-sensing.

    Science.gov (United States)

    Murata, Yusuke; Hori, Hiroshige; Taga, Atsushi; Tada, Hiroaki

    2015-11-15

    Adsorption properties of 2-hydroxyphenol (catechol) on TiO2 particles has been studied at 298K. The adsorption proceeds from the aqueous solution with the Langmuir type behavior. Diffuse reflectance infrared spectra of the catechol-adsorbed TiO2 suggested that catechol is adsorbed on TiO2 solution via the chelation to the surface Ti ions. The adsorption induces a strong absorption in the whole visible region, of which intensity increases with an increase in the adsorption amount. Photoelectrochemical experiments and molecular orbital calculations indicate that the absorption stems from the charge-transfer (CT) transition from the HOMO of catechol to the conduction band of TiO2. Time courses for the adsorption of catechol on mesoporous TiO2 nanocrystalline film-coated glass was traced by measuring the change in the absorbance of the CT band, and analyzed on the basis of the Langmuir model. This study would present a new simple technique for sensing of important biomolecules bearing the catechol moiety. Copyright © 2015. Published by Elsevier Inc.

  1. Theoretical model for the detection of charged proteins with a silicon-on-insulator sensor

    Science.gov (United States)

    Birner, S.; Uhl, C.; Bayer, M.; Vogl, P.

    2008-03-01

    For a bio-sensor device based on a silicon-on-insulator structure, we calculate the sensitivity to specific charge distributions in the electrolyte solution that arise from protein binding to the semiconductor surface. This surface is bio-functionalized with a lipid layer so that proteins can specifically bind to the headgroups of the lipids on the surface. We consider charged proteins such as the green fluorescent protein (GFP) and artificial proteins that consist of a variable number of aspartic acids. Specifically, we calculate self-consistently the spatial charge and electrostatic potential distributions for different ion concentrations in the electrolyte. We fully take into account the quantum mechanical charge density in the semiconductor. We determine the potential change at the binding sites as a function of protein charge and ionic strength. Comparison with experiment is generally very good. Furthermore, we demonstrate the superiority of the full Poisson-Boltzmann equation by comparing its results to the simplified Debye-Hückel approximation.

  2. Theoretical model for the detection of charged proteins with a silicon-on-insulator sensor

    International Nuclear Information System (INIS)

    Birner, S; Uhl, C; Bayer, M; Vogl, P

    2008-01-01

    For a bio-sensor device based on a silicon-on-insulator structure, we calculate the sensitivity to specific charge distributions in the electrolyte solution that arise from protein binding to the semiconductor surface. This surface is bio-functionalized with a lipid layer so that proteins can specifically bind to the headgroups of the lipids on the surface. We consider charged proteins such as the green fluorescent protein (GFP) and artificial proteins that consist of a variable number of aspartic acids. Specifically, we calculate self-consistently the spatial charge and electrostatic potential distributions for different ion concentrations in the electrolyte. We fully take into account the quantum mechanical charge density in the semiconductor. We determine the potential change at the binding sites as a function of protein charge and ionic strength. Comparison with experiment is generally very good. Furthermore, we demonstrate the superiority of the full Poisson-Boltzmann equation by comparing its results to the simplified Debye-Hueckel approximation

  3. Model for diffusion of a narrow beam of charged particles

    International Nuclear Information System (INIS)

    Eisenhauer, C.

    1980-01-01

    A simple analytic expression is presented to describe the three-dimensioned spatial distribution of flux or energy deposition by a narrow beam of charged particles. In this expression distances are expressed in terms of a scaling parameter that is proportional to the mean square scattering angle in a single collision. Finite ranges are expressed in terms of the continuous-slowing-down range. Track-length distributions for one-velocity particles and energy deposition for electrons are discussed. Comparisons with rigorous Monte Carlo calculations show that departures from the analytic expression can be expressed as a slowly varying function of order unity. This function can be used as a basis for interpolation over a wide range of source energies and materials

  4. Nose to brain delivery in rats: Effect of surface charge of rhodamine B labeled nanocarriers on brain subregion localization.

    Science.gov (United States)

    Bonaccorso, A; Musumeci, T; Serapide, M F; Pellitteri, R; Uchegbu, I F; Puglisi, G

    2017-06-01

    Nose to brain delivery and nanotechnology are the combination of innovative strategies for molecules to reach the brain and to bypass blood brain barriers. In this work we investigated the fate of two rhodamine B labeled polymeric nanoparticles (Z-ave <250nm) of opposite surface charge in different areas of the brain after intranasal administration in rats. A preliminary screening was carried out to select the suitable positive (chitosan/poly-l-lactide-co-glycolide) nanocarrier through photon correlation spectroscopy and turbiscan. Physico-chemical and technological characterizations of poly-l-lactide-co-glycolide (negative) and chitosan/poly-l-lactide-co-glycolide (positive) fluorescent labeled nanoparticles were performed. The animals were allocated to three groups receiving negative and positive polymeric nanoparticles via single intranasal administration or no treatment. The localization of both nanocarriers in different brain areas was detected using fluorescent microscopy. Our data revealed that both nanocarriers reach the brain and are able to persist in the brain up to 48h after intranasal administration. Surface charge influenced the involved pathways in their translocation from the nasal cavity to the central nervous system. The positive charge of nanoparticles slows down brain reaching and the trigeminal pathway is involved, while the olfactory pathway may be responsible for the transport of negatively charged nanoparticles, and systemic pathways are not excluded. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Modeling plug-in electric vehicle charging demand with BEAM: the framework for behavior energy autonomy mobility

    Energy Technology Data Exchange (ETDEWEB)

    Sheppard, Colin; Waraich, Rashid; Campbell, Andrew; Pozdnukov, Alexei; Gopal, Anand R.

    2017-05-01

    This report summarizes the BEAM modeling framework (Behavior, Energy, Mobility, and Autonomy) and its application to simulating plug-in electric vehicle (PEV) mobility, energy consumption, and spatiotemporal charging demand. BEAM is an agent-based model of PEV mobility and charging behavior designed as an extension to MATSim (the Multi-Agent Transportation Simulation model). We apply BEAM to the San Francisco Bay Area and conduct a preliminary calibration and validation of its prediction of charging load based on observed charging infrastructure utilization for the region in 2016. We then explore the impact of a variety of common modeling assumptions in the literature regarding charging infrastructure availability and driver behavior. We find that accurately reproducing observed charging patterns requires an explicit representation of spatially disaggregated charging infrastructure as well as a more nuanced model of the decision to charge that balances tradeoffs people make with regards to time, cost, convenience, and range anxiety.

  6. Effects of charge and surface ligand properties of nanoparticles on oxidative stress and gene expression within the gut of Daphnia magna

    Energy Technology Data Exchange (ETDEWEB)

    Dominguez, Gustavo A.; Lohse, Samuel E.; Torelli, Marco; Murphy, Catherine; Hamers, Robert J.; Orr, Galya; Klaper, Rebecca D.

    2015-05-01

    Concern has been raised regarding the current and future release of engineered nanomaterials into aquatic environments from industry and other sources. However, not all nanomaterials may cause an environ-mental impact and identifying which nanomaterials may be of greatest concern has been difficult. It is thought that the surface groups of a functionalized nanoparticles (NPs) may play a significant role in determining their interactions with aquatic organisms, but the way in which surface properties of NPs impact their toxicity in whole organisms has been minimally explored. A major point of interaction of NPs with aquatic organisms is in the gastrointestinal tract as they ingest particulates from the water column or from the sediment. The main goal of this study was to use model gold NP (AuNPs) to evaluate the potential effects of the different surfaces groups on NPs on the gut of an aquatic model organism, Daphnia magna. In this study, we exposed daphnids to a range of AuNPs concentrations and assessed the impact of AuNP exposure in the daphnid gut by measuring reactive oxygen species (ROS) production and expression of genes associated with oxidative stress and general cellular stress: glutathione S-transferase(gst), catalase (cat), heat shock protein 70 (hsp70), and metallothionein1 (mt1). We found ROS formation and gene expression were impacted by both charge and the specific surface ligand used. We detected some degree of ROS production in all NP exposures, but positively charged AuNPs induced a greater ROS response. Similarly, we observed that, compared to controls, both positively charged AuNPs and only one negatively AuNP impacted expression of genes associated with cellular stress. Finally, ligand-AuNP exposures showed a different toxicity and gene expression profile than the ligand alone, indicating a NP specific effect.

  7. Electrostatic contribution of surface charge residues to the stability of a thermophilic protein: benchmarking experimental and predicted pKa values.

    Directory of Open Access Journals (Sweden)

    Chi-Ho Chan

    Full Text Available Optimization of the surface charges is a promising strategy for increasing thermostability of proteins. Electrostatic contribution of ionizable groups to the protein stability can be estimated from the differences between the pKa values in the folded and unfolded states of a protein. Using this pKa-shift approach, we experimentally measured the electrostatic contribution of all aspartate and glutamate residues to the stability of a thermophilic ribosomal protein L30e from Thermococcus celer. The pKa values in the unfolded state were found to be similar to model compound pKas. The pKa values in both the folded and unfolded states obtained at 298 and 333 K were similar, suggesting that electrostatic contribution of ionizable groups to the protein stability were insensitive to temperature changes. The experimental pKa values for the L30e protein in the folded state were used as a benchmark to test the robustness of pKa prediction by various computational methods such as H++, MCCE, MEAD, pKD, PropKa, and UHBD. Although the predicted pKa values were affected by crystal contacts that may alter the side-chain conformation of surface charged residues, most computational methods performed well, with correlation coefficients between experimental and calculated pKa values ranging from 0.49 to 0.91 (p<0.01. The changes in protein stability derived from the experimental pKa-shift approach correlate well (r = 0.81 with those obtained from stability measurements of charge-to-alanine substituted variants of the L30e protein. Our results demonstrate that the knowledge of the pKa values in the folded state provides sufficient rationale for the redesign of protein surface charges leading to improved protein stability.

  8. Building better water models using the shape of the charge distribution of a water molecule

    Science.gov (United States)

    Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

    2017-11-01

    The unique properties of liquid water apparently arise from more than just the tetrahedral bond angle between the nuclei of a water molecule since simple three-site models of water are poor at mimicking these properties in computer simulations. Four- and five-site models add partial charges on dummy sites and are better at modeling these properties, which suggests that the shape of charge distribution is important. Since a multipole expansion of the electrostatic potential describes a charge distribution in an orthogonal basis set that is exact in the limit of infinite order, multipoles may be an even better way to model the charge distribution. In particular, molecular multipoles up to the octupole centered on the oxygen appear to describe the electrostatic potential from electronic structure calculations better than four- and five-site models, and molecular multipole models give better agreement with the temperature and pressure dependence of many liquid state properties of water while retaining the computational efficiency of three-site models. Here, the influence of the shape of the molecular charge distribution on liquid state properties is examined by correlating multipoles of non-polarizable water models with their liquid state properties in computer simulations. This will aid in the development of accurate water models for classical simulations as well as in determining the accuracy needed in quantum mechanical/molecular mechanical studies and ab initio molecular dynamics simulations of water. More fundamentally, this will lead to a greater understanding of how the charge distribution of a water molecule leads to the unique properties of liquid water. In particular, these studies indicate that p-orbital charge out of the molecular plane is important.

  9. Preparation of electrospun polyacrylonitrile fibers containing only the polarization charges

    Science.gov (United States)

    Zhong, Qin; Yao, Yongyi; Guo, Xiaoming; Zhou, Tao; Xiang, Ruili

    2017-03-01

    In this paper, we report a simple method to separate immobile charges into polarization charges and trapped charges and successfully prepare electrospun polyacrylonitrile fibers only containing polarization charge. The amount of surface polarization charges and trapped charges were +5.34 nC/g and -2.98 nC/g, respectively. We also tried to explain the mechanism of formation and location of immobile charges by using a model of a parallel plate capacitor, and to track the route and location of charges. Additionally, we investigated the influence of residual solvent, a water bath and the temperature of the water bath on the immobile charges.

  10. Suppression of surface charge accumulation on Al{sub 2}O{sub 3}-filled epoxy resin insulator under dc voltage by direct fluorination

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Boya; Zhang, Guixin, E-mail: guixin@mail.tsinghua.edu.cn; Li, Chuanyang; He, Jinliang [Department of Electrical Engineering, Tsinghua University, Beijing 100084 (China); Wang, Qiang [Department of Electrical Engineering, Tsinghua University, Beijing 100084 (China); School of Mechatronic Engineering, Beijing Institute of Technology, Beijing 100081 (China); An, Zhenlian [Department of Electrical Engineering, Tongji University, Shanghai 201804 (China)

    2015-12-15

    Surface charge accumulation on insulators under high dc voltage is a major factor that may lead to the reduction of insulation levels in gas insulated devices. In this paper, disc insulators made of Al{sub 2}O{sub 3}-filled epoxy resin were surface fluorinated using a F{sub 2}/N{sub 2} mixture (12.5% F{sub 2}) at 50 °C and 0.1 MPa for different durations of 15 min, 30 min and 60 min. A dc voltage was applied to the insulator for 30 min and the charge density on its surface was measured by an electrostatic probe. The results revealed significant lower surface charge densities on the fluorinated insulators in comparison with the original one. Surface conductivity measurements indicated a higher surface conductivity by over three orders of magnitude after fluorination, which would allow the charges to transfer along the surface and thus may suppress their accumulation. Further, attenuated total reflection infrared analysis and surface morphology observations of the samples revealed that the introduction of fluoride groups altered the surface physicochemical properties. These structure changes, especially the physical defects reduced the depth of charge traps in the surface layer, which was verified by the measurement of energy distributions of the electron and hole traps based on the isothermal current theory. The results in this paper demonstrate that fluorination can be a promising and effective method to suppress surface charge accumulation on epoxy insulators in gas insulated devices.

  11. Modeling charged defects, dopant diffusion and activation mechanisms for TCAD simulations using kinetic Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Martin-Bragado, Ignacio [Synopsys Inc, 700 East Middlefield Road, Mountain View, 94043 CA (United States)]. E-mail: Ignacio.martin-bragado@synopsys.com; Tian, S. [Synopsys Inc, 700 East Middlefield Road, Mountain View, 94043 CA (United States); Johnson, M. [Synopsys Inc, 700 East Middlefield Road, Mountain View, 94043 CA (United States); Castrillo, P. [Department of Electronics, University of Valladolid Campus Miguel Delibes, Camino del Cementerio S/N, 47011 Valladolid (Spain); Pinacho, R. [Department of Electronics, University of Valladolid Campus Miguel Delibes, Camino del Cementerio S/N, 47011 Valladolid (Spain); Rubio, J. [Department of Electronics, University of Valladolid Campus Miguel Delibes, Camino del Cementerio S/N, 47011 Valladolid (Spain); Jaraiz, M. [Department of Electronics, University of Valladolid Campus Miguel Delibes, Camino del Cementerio S/N, 47011 Valladolid (Spain)

    2006-12-15

    This work will show how the kinetic Monte Carlo (KMC) technique is able to successfully model the defects and diffusion of dopants in Si-based materials for advanced microelectronic devices, especially for non-equilibrium conditions. Charge states of point defects and paired dopants are also simulated, including the dependency of the diffusivities on the Fermi level and charged particle drift coming from the electric field. The KMC method is used to simulate the diffusion of the point defects, and formation and dissolution of extended defects, whereas a quasi-atomistic approach is used to take into account the carrier densities. The simulated mechanisms include the kick-out diffusion mechanism, extended defect formation and the activation/deactivation of dopants through the formation of impurity clusters. Damage accumulation and amorphization are also taken into account. Solid phase epitaxy regrowth is included, and also the dopants redistribution during recrystallization of the amorphized regions. Regarding the charged defects, the model considers the dependencies of charge reactions, electric bias, pairing and break-up reactions according to the local Fermi level. Some aspects of the basic physical mechanisms have also been taken into consideration: how to smooth out the atomistic dopant point charge distribution, avoiding very abrupt and unphysical charge profiles and how to implement the drift of charged particles into the existing electric field. The work will also discuss the efficiency, accuracy and relevance of the method, together with its implementation in a technology computer aided design process simulator.

  12. Business Models for Solar Powered Charging Stations to Develop Infrastructure for Electric Vehicles

    Directory of Open Access Journals (Sweden)

    Jessica Robinson

    2014-10-01

    Full Text Available Electric power must become less dependent on fossil fuels and transportation must become more electric to decrease carbon emissions and mitigate climate change. Increasing availability and accessibility of charging stations is predicted to increase purchases of electric vehicles. In order to address the current inadequate charging infrastructure for electric vehicles, major entities must adopt business models for solar powered charging stations (SPCS. These SPCS should be located in parking lots to produce electricity for the grid and provide an integrated infrastructure for charging electric vehicles. Due to the lack of information related to SPCS business models, this manuscript designs several models for major entities including industry, the federal and state government, utilities, universities, and public parking. A literature review of the available relevant business models and case studies of constructed charging stations was completed to support the proposals. In addition, a survey of a university’s students, staff, and faculty was conducted to provide consumer research on people’s opinion of SPCS construction and preference of business model aspects. Results showed that 69% of respondents would be more willing to invest in an electric vehicle if there was sufficient charging station infrastructure at the university. Among many recommendations, the business models suggest installing level 1 charging for the majority of entities, and to match entities’ current pricing structures for station use. The manuscript discusses the impacts of fossil fuel use, and the benefits of electric car and SPCS use, accommodates for the present gap in available literature on SPCS business models, and provides current consumer data for SPCS and the models proposed.

  13. Effect of inorganic and organic depressants on the cationic flotation and surface charge of rhodonite-rhodochrosite

    OpenAIRE

    Duarte, Renata Santos; Lima, Rosa Malena Fernandes; Leão, Versiane Albis

    2015-01-01

    Abstract Silicates (rhodonite, tephroite, spessartine) and the carbonate (rhodochrosite) of manganese are of economic interest in silicate-carbonated manganese ores. The recovery of both mineral classes by flotation constitutes a challenge; rhodochrosite is a slightly soluble mineral that can release Mn2+ ions in pulp. In this work, the effects of inorganic and organic depressants on the cationic flotation at pH 10 with ether amine acetate and the surface charges of rhodonite and rhodochrosit...

  14. Adsorption of cellular peptides of Microcystis aeruginosa and two herbicides onto activated carbon. Effect of surface charge and interactions

    Czech Academy of Sciences Publication Activity Database

    Hnaťuková, Petra; Kopecká, Ivana; Pivokonský, Martin

    2011-01-01

    Roč. 45, č. 11 (2011), s. 3359-3368 ISSN 0043-1354 R&D Projects: GA AV ČR IAA200600902; GA ČR GPP105/10/P515 Institutional research plan: CEZ:AV0Z20600510 Keywords : cellular organic matter * granular activated carbon * molecular weight distribution * surface charge * cyanobacterial peptides Subject RIV: BK - Fluid Dynamics Impact factor: 4.865, year: 2011

  15. Modelling of the initial stage of the surface discharge development

    International Nuclear Information System (INIS)

    Gibalov, V.; Pietsch, G.

    1998-01-01

    Computer modelling of the initial stage of the surface discharge was performed by solving numerically the coupled continuity, the Poisson and Townsend ionization equations and taking into account the ionization, attachment and detachment processes. The potential distribution at the dielectric surface and at the boundaries which surround the integration region have been calculated with the charge-image method in a 3D approach. In order to eliminate numerical diffusion effects, the solution of the continuity equation was corrected using a flux correction transport routine. At the positive voltage the development of the discharge channel is determined mainly by the shape of the electrode tip. At the negative voltage the following phases of the discharge may be distinguished: the initial phase, the cathode directed streamer phase resulting in the cathode layer formation, and the propagating phase. The physical processes governing each discharge phase are described in detail. (J.U.)

  16. Foundations of elastoplasticity subloading surface model

    CERN Document Server

    Hashiguchi, Koichi

    2017-01-01

    This book is the standard text book of elastoplasticity in which the elastoplasticity theory is comprehensively described from the conventional theory for the monotonic loading to the unconventional theory for the cyclic loading behavior. Explanations of vector-tensor analysis and continuum mechanics are provided first as a foundation for elastoplasticity theory, covering various strain and stress measures and their rates with their objectivities. Elastoplasticity has been highly developed by the creation and formulation of the subloading surface model which is the unified fundamental law for irreversible mechanical phenomena in solids. The assumption that the interior of the yield surface is an elastic domain is excluded in order to describe the plastic strain rate due to the rate of stress inside the yield surface in this model aiming at the prediction of cyclic loading behavior, although the yield surface enclosing the elastic domain is assumed in all the elastoplastic models other than the subloading surf...

  17. Filling of charged cylindrical capillaries

    NARCIS (Netherlands)

    Das, S.; Chanda, Sourayon; Eijkel, Jan C.T.; Tas, Niels Roelof; Chakraborty, Suman; Mitra, Sushanta K.

    2014-01-01

    We provide an analytical model to describe the filling dynamics of horizontal cylindrical capillaries having charged walls. The presence of surface charge leads to two distinct effects: It leads to a retarding electrical force on the liquid column and also causes a reduced viscous drag force because

  18. Charge state evolution in the solar wind. III. Model comparison with observations

    Energy Technology Data Exchange (ETDEWEB)

    Landi, E.; Oran, R.; Lepri, S. T.; Zurbuchen, T. H.; Fisk, L. A.; Van der Holst, B. [Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, MI 48109 (United States)

    2014-08-01

    We test three theoretical models of the fast solar wind with a set of remote sensing observations and in-situ measurements taken during the minimum of solar cycle 23. First, the model electron density and temperature are compared to SOHO/SUMER spectroscopic measurements. Second, the model electron density, temperature, and wind speed are used to predict the charge state evolution of the wind plasma from the source regions to the freeze-in point. Frozen-in charge states are compared with Ulysses/SWICS measurements at 1 AU, while charge states close to the Sun are combined with the CHIANTI spectral code to calculate the intensities of selected spectral lines, to be compared with SOHO/SUMER observations in the north polar coronal hole. We find that none of the theoretical models are able to completely reproduce all observations; namely, all of them underestimate the charge state distribution of the solar wind everywhere, although the levels of disagreement vary from model to model. We discuss possible causes of the disagreement, namely, uncertainties in the calculation of the charge state evolution and of line intensities, in the atomic data, and in the assumptions on the wind plasma conditions. Last, we discuss the scenario where the wind is accelerated from a region located in the solar corona rather than in the chromosphere as assumed in the three theoretical models, and find that a wind originating from the corona is in much closer agreement with observations.

  19. Charge-dependent non-bonded interaction methods for use in quantum mechanical modeling of condensed phase reactions

    Science.gov (United States)

    Kuechler, Erich R.

    Molecular modeling and computer simulation techniques can provide detailed insight into biochemical phenomena. This dissertation describes the development, implementation and parameterization of two methods for the accurate modeling of chemical reactions in aqueous environments, with a concerted scientific effort towards the inclusion of charge-dependent non-bonded non-electrostatic interactions into currently used computational frameworks. The first of these models, QXD, modifies interactions in a hybrid quantum mechanical/molecular (QM/MM) mechanical framework to overcome the current limitations of 'atom typing' QM atoms; an inaccurate and non-intuitive practice for chemically active species as these static atom types are dictated by the local bonding and electrostatic environment of the atoms they represent, which will change over the course of the simulation. The efficacy QXD model is demonstrated using a specific reaction parameterization (SRP) of the Austin Model 1 (AM1) Hamiltonian by simultaneously capturing the reaction barrier for chloride ion attack on methylchloride in solution and the solvation free energies of a series of compounds including the reagents of the reaction. The second, VRSCOSMO, is an implicit solvation model for use with the DFTB3/3OB Hamiltonian for biochemical reactions; allowing for accurate modeling of ionic compound solvation properties while overcoming the discontinuous nature of conventional PCM models when chemical reaction coordinates. The VRSCOSMO model is shown to accurately model the solvation properties of over 200 chemical compounds while also providing smooth, continuous reaction surfaces for a series of biologically motivated phosphoryl transesterification reactions. Both of these methods incorporate charge-dependent behavior into the non-bonded interactions variationally, allowing the 'size' of atoms to change in meaningful ways with respect to changes in local charge state, as to provide an accurate, predictive and

  20. Currents, charges, and canonical structure of pseudodual chiral models

    International Nuclear Information System (INIS)

    Curtright, T.; Zachos, C.

    1994-01-01

    We discuss the pseudodual chiral model to illustrate a class of two-dimensional theories which have an infinite number of conservation laws but allow particle production, at variance with naive expectations. We describe the symmetries of the pseudodual model, both local and nonlocal, as transmutations of the symmetries of the usual chiral model. We refine the conventional algorithm to more efficiently produce the nonlocal symmetries of the model, and we discuss the complete local current algebra for the pseudodual theory. We also exhibit the canonical transformation which connects the usual chiral model to its fully equivalent dual, further distinguishing the pseudodual theory

  1. The effects of surface-charged submicron polystyrene particles on the structure and performance of PSF forward osmosis membrane

    Science.gov (United States)

    Zuo, Hao-Ran; Fu, Jia-Bei; Cao, Gui-Ping; Hu, Nian; Lu, Hui; Liu, Hui-Qing; Chen, Peng-Peng; Yu, Jie

    2018-04-01

    Monodisperse surface-charged submicron polystyrene particles were designed, synthesized, and blended into polysulfone (PSF) support layer to prepare forward osmosis (FO) membrane with high performance. The membrane incorporated with particles were characterized with respect to morphology, porosity, and internal osmotic pressure (IOP). Results showed that the polymer particles not only increased the hydrophilicity and porosity of support layer, but also generated considerable IOP, which helped markedly decreasing the structure parameter from 1550 to 670 μm. The measured mass transfer parameters further confirmed the beneficial effects of the surface-charged submicron polymer particles on the performance of FO membrane. For instance, the water permeability coefficient (5.37 L m-2 h-1 bar-1) and water flux (49.7 L m-2 h-1) of the FO membrane incorporated with 5 wt% particles were almost twice as much as that of FO membrane without incorporation. This study suggests that monodisperse surface-charged submicron polymer particles are potential modifiers for improving the performance of FO membranes.

  2. High-resolution peptide mapping separations with MS-friendly mobile phases and charge-surface-modified C18.

    Science.gov (United States)

    Lauber, Matthew A; Koza, Stephan M; McCall, Scott A; Alden, Bonnie A; Iraneta, Pamela C; Fountain, Kenneth J

    2013-07-16

    Ionic analytes, such as peptides, can be challenging to separate by reverse-phase chromatography with optimal efficiency. They tend, for instance, to exhibit poor peak shapes, particularly when eluted with mobile phases preferred for electrospray ionization mass spectrometry. We demonstrate that a novel charged-surface C18 stationary phase alleviates some of the challenges associated with reverse-phase peptide separations. This column chemistry, known as CSH (charged-surface hybrid) C18, improves upon an already robust organosilica hybrid stationary phase, BEH (ethylene-bridged hybrid) C18. Based on separations of a nine-peptide standard, CSH C18 was found to exhibit improved loadability, greater peak capacities, and unique selectivity compared to BEH C18. Its performance was also seen to be significantly less dependent on TFA-ion pairing, making it ideal for MS applications where high sensitivity is desired. These performance advantages were evaluated through application to peptide mapping, wherein CSH C18 was found to aid the development of a high-resolution, high-sensitivity LC-UV-MS peptide mapping method for the therapeutic antibody, trastuzumab. From these results, the use of a C18 stationary phase with a charged surface, such as CSH C18, holds significant promise for facilitating challenging peptide analyses.

  3. Hydrogen in oxygen-free, phosphorus-doped copper - Charging techniques, hydrogen contents and modelling of hydrogen diffusion and depth profile

    Energy Technology Data Exchange (ETDEWEB)

    Martinsson, Aasa [Swerea KIMAB, Kista (Sweden); Sandstroem, Rolf [Swerea KIMAB, Kista (Sweden); Div. of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm (Sweden); Lilja, Christina [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)

    2013-01-15

    In Sweden spent nuclear fuel is planned to be disposed of by encapsulating in cast iron inserts protected by a copper shell. The copper can be exposed to hydrogen released during corrosion processes in the inserts. If the hydrogen is taken up by the copper, it could lead to hydrogen embrittlement. Specimens from oxygen-free copper have been hydrogen charged using two different methods. The purpose was to investigate how hydrogen could be introduced into copper in a controlled way. The thermal charging method resulted in a reduction of the initial hydrogen content. After electrochemical charging of cylindrical specimens, the measured hydrogen content was 2.6 wt. ppm which should compared with 0.6 wt. ppm before charging. The retained hydrogen after two weeks was reduced by nearly 40%. Recently the paper 'Hydrogen depth profile in phosphorus-doped, oxygen-free copper after cathodic charging' (Martinsson and Sandstrom, 2012) has been published. The paper describes experimental results for bulk specimens as well as presenting a model. Almost all the hydrogen is found to be located less than 100 {mu}m from the surface. This model is used to interpret the experimental results on foils in the present report. Since the model is fully based on fundamental equations, it can be used to analyse what happens in new situations. In this report the effect of the charging intensity, the grain size, the critical nucleus size for hydrogen bubble formation as well as the charging time are analysed.

  4. Near-neutral surface charge and hydrophilicity prevent mineral encrustation of Fe-oxidizing micro-organisms.

    Science.gov (United States)

    Saini, G; Chan, C S

    2013-03-01

    Microbial survival in mineralizing environments depends on the ability to evade surface encrustation by minerals, which could obstruct nutrient uptake and waste output. Some organisms localize mineral precipitation away from the cell; however, cell surface properties - charge and hydrophobicity - must also play a role in preventing surface mineralization. This is especially relevant for iron-oxidizing bacteria (FeOB), which face an encrustation threat from both biotic and abiotic mineralization. We used electron microscopy and surface characterization techniques to study the surfaces of two stalk-forming neutrophilic FeOB: the marine Zetaproteobacterium Mariprofundus ferrooxydans PV-1 and the recently isolated freshwater Betaproteobacterium Gallionellales strain R-1. Both organisms lack detectable iron on cell surfaces. Live and azide-inhibited M. ferrooxydans PV-1 cells had small negative zeta potentials (-0.34 to -2.73 mV), over the pH range 4.2-9.4; Gallionellales strain R-1 cells exhibited an even smaller zeta potential (-0.10 to -0.19 mV) over pH 4.2-8.8. Cells have hydrophilic surfaces, according to water contact angle measurements and microbial adhesion to hydrocarbons tests. Thermodynamic and extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) calculations showed that as low charge causes low electrostatic attraction, hydrophilic repulsion dominates cell-mineral interactions. Therefore, we conclude that surface properties help enable these FeOB to survive in highly mineralizing environments. Given both mineral-repelling surface properties and the ability to sequester Fe(III) biominerals in an organomineral stalk, these two FeOB have a well-coordinated system to localize both biotic and abiotic mineral distribution. © 2012 Blackwell Publishing Ltd.

  5. Surface Adsorption in Nonpolarizable Atomic Models.

    Science.gov (United States)

    Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

    2014-12-09

    Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

  6. Modelling of the charge carrier mobility in disordered linear polymer materials

    Czech Academy of Sciences Publication Activity Database

    Toman, Petr; Menšík, Miroslav; Bartkowiak, W.; Pfleger, Jiří

    2017-01-01

    Roč. 19, č. 11 (2017), s. 7760-7771 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA15-05095S Grant - others:AV ČR(CZ) M200501204 Program:M Institutional support: RVO:61389013 Keywords : charge carrier mobility * conjugated polymer * charge transport modelling Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 4.123, year: 2016

  7. Modeling and Inversion of Scattered Surface waves

    NARCIS (Netherlands)

    Riyanti, C.D.

    2005-01-01

    In this thesis, we present a modeling method based on a domain-type integral representation for waves propagating along the surface of the Earth which have been scattered in the vicinity of the source or the receivers. Using this model as starting point, we formulate an inversion scheme to estimate

  8. Surface pH controls purple-to-blue transition of bacteriorhodopsin. A theoretical model of purple membrane surface.

    Science.gov (United States)

    Szundi, I; Stoeckenius, W

    1989-08-01

    We have developed a surface model of purple membrane and applied it in an analysis of the purple-to-blue color change of bacteriorhodopsin which is induced by acidification or deionization. The model is based on dissociation and double layer theory and the known membrane structure. We calculated surface pH, ion concentrations, charge density, and potential as a function of bulk pH and concentration of mono- and divalent cations. At low salt concentrations, the surface pH is significantly lower than the bulk pH and it becomes independent of bulk pH in the deionized membrane suspension. Using an experimental acid titration curve for neutral, lipid-depleted membrane, we converted surface pH into absorption values. The calculated bacteriohodopsin color changes for acidification of purple, and titrations of deionized blue membrane with cations or base agree well with experimental results. No chemical binding is required to reproduce the experimental curves. Surface charge and potential changes in acid, base and cation titrations are calculated and their relation to the color change is discussed. Consistent with structural data, 10 primary phosphate and two basic surface groups per bacteriorhodopsin are sufficient to obtain good agreement between all calculated and experimental curves. The results provide a theoretical basis for our earlier conclusion that the purple-to-blue transition must be attributed to surface phenomena and not to cation binding at specific sites in the protein.

  9. Fermion local charged boson model and cuprate superconductors

    International Nuclear Information System (INIS)

    Sinha, K.P.; Kakani, S.L.

    2002-01-01

    One of the most exciting developments in Science in past few years is the discovery of high temperature superconductivity (HTSC) in cuprates. It has been observed that the superconducting state in these cuprates is rather normal compared to the anomalous normal state. This discovery has led to deluge of experimental and theoretical researches all along the world. These cuprates are close to metal-insulator transition and the stability of the insulating and metallic phase depends on the degree of doping. Measurements of physical properties of these systems have revealed many anomalous results both in the superconducting and normal states, e.g. d-wave superconducting gap, the presence of pseudo gap in the normal state, static or dynamic striped structure of CuO 2 planes etc. These have posed serious theoretical challenges towards formulating the mechanisms of pairing and explanation of anomalous behaviour. Several theoretical proposals have been advanced and only a few are likely to survive in the teeth of some reliable experimental data. A combined mechanism mediated by phonons and lochons (local charged bosons, local pairs or bipolarons) for the pairing of fermions (holes or electrons) belonging to a wide band provides a microscopic explanation of anomalous normal state properties of HTSC cuprates and vindicates features of the phenomenological marginal Fermi liquid formulation. In the present review article detailed features of combined lochon and phonon mediated pairing mechanism are presented and a contact with the normal and superconducting state properties of HTSC in YBa 2 Cu 3 O x does indicate pair hopping between planes via such resonant centres lying in between the CuO 2 planes. (author)

  10. Conformational response of the phosphatidylcholine headgroup to bilayer surface charge: torsion angle constraints from dipolar and quadrupolar couplings in bicelles.

    Science.gov (United States)

    Semchyschyn, Darlene J; Macdonald, Peter M

    2004-02-01

    The effects of bilayer surface charge on the conformation of the phosphocholine group of phosphatidylcholine were investigated using a torsion angle analysis of quadrupolar and dipolar splittings in, respectively, (2)H and (13)C NMR spectra of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) labelled in the phosphocholine group with either deuterons (POPC-alpha-d(2), POPC-beta-d(2) and POPC-gamma-d(9)) or carbon-13 (POPC-alpha-(13)C and POPC-alphabeta-(13)C(2)) and incorporated into magnetically aligned bicelles containing various amounts of either the cationic amphiphile 1,2-dimyristoyl-3-trimethylammoniumpropane (DMTAP) or the anionic amphiphile 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG). Three sets of quadrupolar splittings, one from each of the three deuteron labelling positions, and three sets of dipolar splittings ((13)C(alpha)-(31)P, (13)C(alpha)-(13)C(beta), (13)C(beta)-(14)N), were measured at each surface charge, along with the (31)P residual chemical shift anisotropy. The torsion angle analysis assumed fast anisotropic rotation of POPC about its long molecular axis, thus projecting all NMR interactions onto that director axis of motion. Dipolar, quadrupolar and chemical shift anisotropies were calculated as a function of the phosphocholine internal torsion angles by first transforming into a common reference frame affixed to the phosphocholine group prior to motional averaging about the director axis. A comparison of experiment and calculation provided the two order parameters specifying the director orientation relative to the molecule, plus the torsion angles alpha(3), alpha(4) and alpha(5). Surface charge was found to have little effect on the torsion angle alpha(5) (rotations about C(alpha)-C(beta)), but to have large and inverse effects on torsion angles alpha(3) [rotations about P-O(11)] and alpha(4) [rotations about O(11)-C(alpha)], yielding a net upwards tilt of the P-N vector in the presence of cationic surface charge, and a

  11. The Effect of Charge at the Surface of Silver Nanoparticles on Antimicrobial Activity against Gram-Positive and Gram-Negative Bacteria: A Preliminary Study

    International Nuclear Information System (INIS)

    Abbaszadegan, A.; Ghahramani, Y.; Nabavizadeh, M.; Gholami, A.; Hemmateenejad, I.; Dorostkar, S.; Sharghi, H.

    2014-01-01

    The bactericidal efficiency of various positively and negatively charged silver nanoparticles has been extensively evaluated in literature, but there is no report on efficacy of neutrally charged silver nanoparticles. The goal of this study is to evaluate the role of electrical charge at the surface of silver nanoparticles on antibacterial activity against a panel of microorganisms. Three different silver nanoparticles were synthesized by different methods, providing three different electrical surface charges (positive, neutral, and negative). The antibacterial activity of these nanoparticles was tested against gram-positive (i.e., Staphylococcus aureus, Streptococcus mutans, and Streptococcus pyogenes) and gram-negative (i.e., Escherichia coli and Proteus vulgaris) bacteria. Well diffusion and micro-dilution tests were used to evaluate the bactericidal activity of the nanoparticles. According to the obtained results, the positively-charged silver nanoparticles showed the highest bactericidal activity against all microorganisms tested. The negatively charged silver nanoparticles had the least and the neutral nanoparticles had intermediate antibacterial activity. The most resistant bacteria were Proteus vulgaris. We found that the surface charge of the silver nanoparticles was a significant factor affecting bactericidal activity on these surfaces. Although the positively charged nanoparticles showed the highest level of effectiveness against the organisms tested, the neutrally charged particles were also potent against most bacterial species.

  12. Multilayer Coating of Tetrandrine-loaded PLGA nanoparticles: Effect of surface charges on cellular uptake rate and drug release profile.

    Science.gov (United States)

    Meng, Rui; Li, Ke; Chen, Zhe; Shi, Chen

    2016-02-01

    The effect of surface charges on the cellular uptake rate and drug release profile of tetrandrine-loaded poly(lactic-co-glycolic acid) (PLGA) nanoparticles (TPNs) was studied. Stabilizer-free nanoprecipitation method was used in this study for the synthesis of TPNs. A typical layer-by-layer approach was applied for multi-coating particles' surface with use of poly(styrene sulfonate) sodium salt (PSS) as anionic layer and poly(allylamine hydrochloride) (PAH) as cationic layer. The modified TPNs were characterized by different physicochemical techniques such as Zeta sizer, scanning electron microscopy and transmission electron microscopy. The drug loading efficiency, release profile and cellular uptake rate were evaluated by high performance liquid chromatography and confocal laser scanning microscopy, respectively. The resultant PSS/PAH/PSS/PAH/TPNs (4 layers) exhibited spherical-shaped morphology with the average size of 160.3±5.165 nm and zeta potential of-57.8 mV. The encapsulation efficiency and drug loading efficiency were 57.88% and 1.73%, respectively. Multi-layer coating of polymeric materials with different charges on particles' surface could dramatically influence the drug release profile of TPNs (4 layers vs. 3 layers). In addition, variable layers of surface coating could also greatly affect the cellular uptake rate of TPNs in A549 cells within 8 h. Overall, by coating particles' surface with those different charged polymers, precise control of drug release as well as cellular uptake rate can be achieved simultaneously. Thus, this approach provides a new strategy for controllable drug delivery.

  13. Surface physics theoretical models and experimental methods

    CERN Document Server

    Mamonova, Marina V; Prudnikova, I A

    2016-01-01

    The demands of production, such as thin films in microelectronics, rely on consideration of factors influencing the interaction of dissimilar materials that make contact with their surfaces. Bond formation between surface layers of dissimilar condensed solids-termed adhesion-depends on the nature of the contacting bodies. Thus, it is necessary to determine the characteristics of adhesion interaction of different materials from both applied and fundamental perspectives of surface phenomena. Given the difficulty in obtaining reliable experimental values of the adhesion strength of coatings, the theoretical approach to determining adhesion characteristics becomes more important. Surface Physics: Theoretical Models and Experimental Methods presents straightforward and efficient approaches and methods developed by the authors that enable the calculation of surface and adhesion characteristics for a wide range of materials: metals, alloys, semiconductors, and complex compounds. The authors compare results from the ...

  14. Land-surface modelling in hydrological perspective

    DEFF Research Database (Denmark)

    Overgaard, Jesper; Rosbjerg, Dan; Butts, M.B.

    2006-01-01

    The purpose of this paper is to provide a review of the different types of energy-based land-surface models (LSMs) and discuss some of the new possibilities that will arise when energy-based LSMs are combined with distributed hydrological modelling. We choose to focus on energy-based approaches......, and the difficulties inherent in various evaluation procedures are presented. Finally, the dynamic coupling of hydrological and atmospheric models is explored, and the perspectives of such efforts are discussed....

  15. Pion-nucleus double charge exchange and the nuclear shell model

    International Nuclear Information System (INIS)

    Auerbach, N.; Gibbs, W.R.; Ginocchio, J.N.; Kaufmann, W.B.

    1988-01-01

    The pion-nucleus double charge exchange reaction is studied with special emphasis on nuclear structure. The reaction mechanism and nuclear structure aspects of the process are separated using both the plane-wave and distorted-wave impulse approximations. Predictions are made employing both the seniority model and a full shell model (with a single active orbit). Transitions to the double analog state and to the ground state of the residual nucleus are computed. The seniority model yields particularly simple relations among double charge exchange cross sections for nuclei within the same shell. Limitations of the seniority model and of the plane-wave impulse approximation are discussed as well as extensions to the generalized seniority scheme. Applications of the foregoing ideas to single charge exchange are also presented

  16. Charged ρ Meson Condensate in Neutron Stars within RMF Models

    Directory of Open Access Journals (Sweden)

    Konstantin A. Maslov

    2017-12-01

    Full Text Available Knowledge of the equation of state (EoS of cold and dense baryonic matter is essential for the description of properties of neutron stars (NSs. With an increase of the density, new baryon species can appear in NS matter, as well as various meson condensates. In previous works, we developed relativistic mean-field (RMF models with hyperons and Δ -isobars, which passed the majority of known experimental constraints, including the existence of a 2 M ⊙ neutron star. In this contribution, we present results of the inclusion of ρ − -meson condensation into these models. We have shown that, in one class of the models (so-called KVOR-based models, in which the additional stiffening procedure is introduced in the isoscalar sector, the condensation gives only a small contribution to the EoS. In another class of the models (MKVOR-based models with additional stiffening in isovector sector, the condensation can lead to a first-order phase transition and a substantial decrease of the NS mass. Nevertheless, in all resulting models, the condensation does not spoil the description of the experimental constraints.

  17. Improving the visible light photoactivity of In2S3-graphene nanocomposite via a simple surface charge modification approach.

    Science.gov (United States)

    Yang, Min-Quan; Weng, Bo; Xu, Yi-Jun

    2013-08-20

    We report an efficient and easily accessible self-assembly route to synthesize In2S3-GR nanocomposites via electrostatic interaction of positively charged In2S3 nanoparticles with negatively charged graphene oxide (GO) followed by a hydrothermal process for reduction of GO to graphene (GR). The as-synthesized In2S3-GR nanocomposites exhibit much higher visible light photocatalytic activity toward selective reduction of nitroaromatic compounds in water than bare In2S3 nanoparticles and In2S3-GR-H that is obtained from the simple "hard" integration of GR nanosheets with solid In2S3 nanoparticles without modification of surface charge. On the basis of the joint characterizations and structure-photoactivity correlation it is disclosed that the enhanced photocatalytic performance of In2S3-GR is mainly ascribed to the more efficient interfacial contact between In2S3 and the GR nanosheets than In2S3-GR-H, which would amplify the use of electron conductivity and mobility of GR to improve the lifetime and transfer of photogenerated charge carriers more efficiently and thus boost the photoactivity more effectively. This work highlights the significant effect of preparation methods on the photoactivity of GR-semiconductor nanocomposites. It is expected that such a simple electrostatic self-assembly strategy could aid to rationally fabricate more efficient GR-semiconductor nanocomposites with improved interfacial contact and photocatalytic performance toward various photocatalytic selective transformations.

  18. Analysis of charge injection and contact resistance as a function of electrode surface treatment in ambipolar polymer transistors

    Science.gov (United States)

    Lee, Seon Jeng; Kim, Chaewon; Jung, Seok-Heon; Di Pietro, Riccardo; Lee, Jin-Kyun; Kim, Jiyoung; Kim, Miso; Lee, Mi Jung

    2018-01-01

    Ambipolar organic field-effect transistors (OFETs) have both of hole and electron enhancements in charge transport. The characteristics of conjugated diketopyrrolopyrrole ambipolar OFETs depend on the metal-contact surface treatment for charge injection. To investigate the charge-injection characteristics of ambipolar transistors, these devices are processed via various types of self-assembled monolayer treatments and annealing. We conclude that treatment by the self-assembled monolayer 1-decanethiol gives the best enhancement of electron charge injection at both 100 and 300 °C annealing temperature. In addition, the contact resistance is calculated by using two methods: One is the gated four-point probe (gFPP) method that gives the voltage drop between channels, and the other is the simultaneous contact resistance extraction method, which extracts the contact resistance from the general transfer curve. We confirm that the gFPP method and the simultaneous extraction method give similar contact resistance, which means that we can extract contact resistance from the general transfer curve without any special contact pattern. Based on these characteristics of ambipolar p- and n-type transistors, we fabricate inverter devices with only one active layer. [Figure not available: see fulltext.

  19. Effect of surface charge and agglomerate degree of magnetic iron oxide nanoparticles on KB cellular uptake in vitro.

    Science.gov (United States)

    Ge, Yuqing; Zhang, Yu; Xia, Jingguang; Ma, Ming; He, Shiying; Nie, Fang; Gu, Ning

    2009-10-15

    We synthesized three types of magnetic iron oxide nanoparticles (MNPs), which were meso-2,3-dimercaptosuccinic acid (DMSA) coated MNPs (DMSA@MNPs, 17.3+/-4.8 nm, negative charge), chitosan (CS) coated MNPs (CS@MNPs, 16.5+/-6.1 nm, positive charge) and magnetic nanoparticles agglomerates, formed by electronic aggregation between DMSA@MNPs and CS (CS-DMSA@MNPs, 85.7+/-72.9 nm, positive charge) respectively. The interactions of these MNPs with Oral Squamous Carcinoma Cell KB were investigated. The results showed that cellular uptakes of MNPs were on the dependence of incubation time, nanoparticles concentration and nanoparticles properties such as surface charge, size, etc. The cellular uptake was enhanced with the increase of incubation time and nanoparticles concentration. Although all MNPs could enter to cells, we observed apparent differences in the magnitude of nanoparticles uptaken. The cellular uptake of CS-DMSA@MNPs by KB cells was the highest and that of DMSA@MNPs was the lowest among the three types of MNPs. The same conclusions were drawn via the reduction of water proton relaxation times T(2)(*), resulting from the different iron load of labeled cells using a 1.5T clinical MR imager. The finding of this study will have implications in the chemical design of nanomaterials for biomedical applications.

  20. Incommmensurability and Unconventional Superconductor to Insulator Transition in the Hubbard Model with Bond-Charge Interaction

    Science.gov (United States)

    Aligia, A. A.; Anfossi, A.; Arrachea, L.; Degli Esposti Boschi, C.; Dobry, A. O.; Gazza, C.; Montorsi, A.; Ortolani, F.; Torio, M. E.

    2007-11-01

    We determine the quantum phase diagram of the one-dimensional Hubbard model with bond-charge interaction X in addition to the usual Coulomb repulsion U>0 at half-filling. For large enough Xmodel shows three phases. For large U the system is in the spin-density wave phase as in the usual Hubbard model. As U decreases, there is first a spin transition to a spontaneously dimerized bond-ordered wave phase and then a charge transition to a novel phase in which the dominant correlations at large distances correspond to an incommensurate singlet superconductor.

  1. Repulsion between oppositely charged planar macroions.

    Directory of Open Access Journals (Sweden)

    YongSeok Jho

    Full Text Available The repulsive interaction between oppositely charged macroions is investigated using Grand Canonical Monte Carlo simulations of an unrestricted primitive model, including the effect of inhomogeneous surface charge and its density, the depth of surface charge, the cation size, and the dielectric permittivity of solvent and macroions, and their contrast. The origin of the repulsion is a combination of osmotic pressure and ionic screening resulting from excess salt between the macroions. The excess charge over-reduces the electrostatic attraction between macroions and raises the entropic repulsion. The magnitude of the repulsion increases when the dielectric constant of the solvent is lowered (below that of water and/or the surface charge density is increased, in good agreement with experiment. Smaller size of surface charge and the cation, their discreteness and mobility are other factors that enhance the repulsion and charge inversion phenomenons.

  2. Ion adsorption on oxides : surface charge formation and cadmium binding on rutile and hematite

    NARCIS (Netherlands)

    Fokkink, L.G.J.

    1987-01-01

    The adsorption of charge-determining (H +and OH -) and cadmium ions on rutile (TiO 2 ) and hematite (α-Fe

  3. Simulation Study of Near-Surface Coupling of Nuclear Devices vs. Equivalent High-Explosive Charges

    Energy Technology Data Exchange (ETDEWEB)

    Fournier, Kevin B [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Walton, Otis R [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Benjamin, Russ [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Dunlop, William H [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-09-29

    A computational study was performed to examine the differences in near-surface ground-waves and air-blast waves generated by high-explosive energy sources and those generated by much higher energy - density low - yield nuclear sources. The study examined the effect of explosive-source emplacement (i.e., height-of-burst, HOB, or depth-of-burial, DOB) over a range from depths of -35m to heights of 20m, for explosions with an explosive yield of 1-kt . The chemical explosive was modeled by a JWL equation-of-state model for a ~14m diameter sphere of ANFO (~1,200,000kg – 1 k t equivalent yield ), and the high-energy-density source was modeled as a one tonne (1000 kg) plasma of ‘Iron-gas’ (utilizing LLNL’s tabular equation-of-state database, LEOS) in a 2m diameter sphere, with a total internal-energy content equivalent to 1 k t . A consistent equivalent-yield coupling-factor approach was developed to compare the behavior of the two sources. The results indicate that the equivalent-yield coupling-factor for air-blasts from 1 k t ANFO explosions varies monotonically and continuously from a nearly perfec t reflected wave off of the ground surface for a HOB ≈ 20m, to a coupling factor of nearly zero at DOB ≈ -25m. The nuclear air - blast coupling curve, on the other hand, remained nearly equal to a perfectly reflected wave all the way down to HOB’s very near zero, and then quickly dropped to a value near zero for explosions with a DOB ≈ -10m. The near - surface ground - wave traveling horizontally out from the explosive source region to distances of 100’s of meters exhibited equivalent - yield coupling - factors t hat varied nearly linearly with HOB/DOB for the simulated ANFO explosive source, going from a value near zero at HOB ≈ 5m to nearly one at DOB ≈ -25m. The nuclear-source generated near-surface ground wave coupling-factor remained near zero for almost all HOB’s greater than zero, and then appeared to vary nearly - linearly with depth

  4. Liquid-drop model for fragmentation of multiply charged mercury clusters.

    Science.gov (United States)

    Nakamura, Masato; Tarento, René-Jean

    2018-02-28

    The fragmentation of doubly and triply charged mercury clusters is theoretically studied to analyze an experiment performed by Katakuse's group at Osaka University [T. Satoh et al., J. Mass Spectrom. Soc. Jpn. 51, 391 (2003)]. The fission barrier is calculated using a liquid-drop model proposed by Echt et al. In the decay of doubly charged clusters, the barrier height is found to take the minimum value for nearly symmetric fission. On the other hand, in the decay of triply charged clusters, the barrier is the lowest for strongly asymmetric fission. These results well explain the product size distribution observed in the experiment. The appearance size for multiply charged clusters measured in the experiment is found to be the size where the fission barrier is equal to the monomer evaporation energy. These findings provide evidence that small mercury clusters behave like van der Waals clusters in the process of fragmentation.

  5. Acceptor-compensated charge transport and surface chemical reactions in Au-implanted SnO₂ nanowires.

    Science.gov (United States)

    Katoch, Akash; Sun, Gun-Joo; Choi, Sun-Woo; Hishita, Shunichi; Kulish, Vadym V; Wu, Ping; Kim, Sang Sub

    2014-04-09

    A new deep acceptor state is identified by density functional theory calculations, and physically activated by an Au ion implantation technique to overcome the high energy barriers. And an acceptor-compensated charge transport mechanism that controls the chemical sensing performance of Au-implanted SnO2 nanowires is established. Subsequently, an equation of electrical resistance is set up as a function of the thermal vibrations, structural defects (Au implantation), surface chemistry (1 ppm NO2), and solute concentration. We show that the electrical resistivity is affected predominantly not by the thermal vibrations, structural defects, or solid solution, but the surface chemistry, which is the source of the improved chemical sensing. The response and recovery time of chemical sensing is respectively interpreted from the transport behaviors of major and minor semiconductor carriers. This acceptor-compensated charge transport mechanism provides novel insights not only for sensor development but also for research in charge and chemical dynamics of nano-semiconductors.

  6. Extended charge banking model of dual path shocks for implantable cardioverter defibrillators.

    Science.gov (United States)

    Dosdall, Derek J; Sweeney, James D

    2008-08-01

    Single path defibrillation shock methods have been improved through the use of the Charge Banking Model of defibrillation, which predicts the response of the heart to shocks as a simple resistor-capacitor (RC) circuit. While dual path defibrillation configurations have significantly reduced defibrillation thresholds, improvements to dual path defibrillation techniques have been limited to experimental observations without a practical model to aid in improving dual path defibrillation techniques. The Charge Banking Model has been extended into a new Extended Charge Banking Model of defibrillation that represents small sections of the heart as separate RC circuits, uses a weighting factor based on published defibrillation shock field gradient measures, and implements a critical mass criteria to predict the relative efficacy of single and dual path defibrillation shocks. The new model reproduced the results from several published experimental protocols that demonstrated the relative efficacy of dual path defibrillation shocks. The model predicts that time between phases or pulses of dual path defibrillation shock configurations should be minimized to maximize shock efficacy. Through this approach the Extended Charge Banking Model predictions may be used to improve dual path and multi-pulse defibrillation techniques, which have been shown experimentally to lower defibrillation thresholds substantially. The new model may be a useful tool to help in further improving dual path and multiple pulse defibrillation techniques by predicting optimal pulse durations and shock timing parameters.

  7. High reduction of interfacial charge recombination in colloidal quantum dot solar cells by metal oxide surface passivation.

    Science.gov (United States)

    Chang, Jin; Kuga, Yuki; Mora-Seró, Iván; Toyoda, Taro; Ogomi, Yuhei; Hayase, Shuzi; Bisquert, Juan; Shen, Qing

    2015-03-12

    Bulk heterojunction (BHJ) solar cells based on colloidal QDs and metal oxide nanowires (NWs) possess unique and outstanding advantages in enhancing light harvesting and charge collection in comparison to planar architectures. However, the high surface area of the NW structure often brings about a large amount of recombination (especially interfacial recombination) and limits the open-circuit voltage in BHJ solar cells. This problem is solved here by passivating the surface of the metal oxide component in PbS colloidal quantum dot solar cells (CQDSCs). By coating thin TiO2 layers onto ZnO-NW surfaces, the open-circuit voltage and power conversion efficiency have been improved by over 40% in PbS CQDSCs. Characterization by transient photovoltage decay and impedance spectroscopy indicated that the interfacial recombination was significantly reduced by the surface passivation strategy. An efficiency as high as 6.13% was achieved through the passivation approach and optimization for the length of the ZnO-NW arrays (device active area: 16 mm2). All solar cells were tested in air, and exhibited excellent air storage stability (without any performance decline over more than 130 days). This work highlights the significance of metal oxide passivation in achieving high performance BHJ solar cells. The charge recombination mechanism uncovered in this work could shed light on the further improvement of PbS CQDSCs and/or other types of solar cells.

  8. Understanding charge transfer of Li+ and Na+ ions scattered from metal surfaces with high work function

    Science.gov (United States)

    Chen, Lin; Wu, Wen-Bin; Liu, Pin-Yang; Xiao, Yun-Qing; Li, Guo-Peng; Liu, Yi-Ran; Jiang, Hao-Yu; Guo, Yan-Ling; Chen, Xi-Meng

    2016-08-01

    For Li+ and Na+ ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experimental data, we investigate the velocity-dependent neutral fraction with the modified Brako-Newns (BN) model. The calculated results are in agreement with the experimental data. We find that the parallel velocity effect plays an important role in neutralizing the Li+ and Na+ ions for large angle scattering. The nonmonotonic velocity behavior of neutral fraction is strongly related to the distance-dependent coupling strength between the atomic level and metal states. Project supported by the National Natural Science Foundation of China (Grant Nos. 11405078 and 11474140), the Fundamental Research Funds for the Central Universities, China (Grant Nos. lzujbky-2014-169 and lzujbky-2015-244), the Project sponsored by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, the State Education Ministry, and the National Students’ Innovation and Entrepreneurship Training Program (Grant Nos. 201410730069 and 201510730078).

  9. 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).

  10. Magnetically charged black hole in framework of nonlinear electrodynamics model

    Science.gov (United States)

    Kruglov, S. I.

    2018-01-01

    A model of nonlinear electrodynamics is proposed and investigated in general relativity. We consider the magnetic black hole and find a regular solution which gives corrections into the Reissner-Nordström solution. At r →∞ the asymptotic space-time becomes flat. The magnetic mass of the black hole is calculated and the metric function is obtained. At some values of the model parameter there can be one, two or no horizons. Thermodynamics of black holes is studied and we calculate the Hawking temperature and heat capacity of black holes. It is demonstrated that there is a phase transition of second order. At some parameters of the model black holes are thermodynamically stable.

  11. Minimal model for spoof acoustoelastic surface states

    DEFF Research Database (Denmark)

    Christensen, Johan; Liang, Z.; Willatzen, Morten

    2014-01-01

    Similar to textured perfect electric conductors for electromagnetic waves sustaining artificial or spoof surface plasmons we present an equivalent phenomena for the case of sound. Aided by a minimal model that is able to capture the complex wave interaction of elastic cavity modes and airborne...... sound radiation in perfect rigid panels, we construct designer acoustoelastic surface waves that are entirely controlled by the geometrical environment. Comparisons to results obtained by full-wave simu- lations confirm the feasibility of the model and we demonstrate illustrative examples...

  12. Approximation to the Modelling of Charge and Discharge Processes in Electrochemical Batteries by Integral Equations

    International Nuclear Information System (INIS)

    Balenzategui, J. L.

    1999-01-01

    A new way for the modelling of the charge and discharge processes in electrochemical batteries based on the use of integral equations is presented. The proposed method models the charge curves by the so called fractional or cumulative integrals of a certain objective function f(t) that must be sought. The charge figures can be easily fitted by breaking down this objective function as the addition of two different Lorentz type functions: the first one is associated to the own charge process and the second one to the overcharge process. The method allows calculating the starting voltage for overcharge as the intersection between both functions. The curve fitting of this model to different experimental charge curves, by using the Marquart algorithm, has shown very accurate results. In the case of discharge curves, two possible methods for modelling purposes are suggested, well by using the same kind of integral equations, well by the simple subtraction of an objective function f(t) from a constant value V O D. Many other aspects for the study and analysis of this method in order to improve its results in further developments are also discussed. (Author) 10 refs

  13. A mathematical model for prediction of physical properties of the coke oven charge during carbonisation

    Energy Technology Data Exchange (ETDEWEB)

    Das, S.K.; Godiwalla, K.M.; Mehrotra, S.P. [CSIR, Jamshedpur (India)

    2007-07-01

    Mathematical models for the prediction of physical properties of the charge (e.g specific heat, density, and thermal conductivity) and heat of reaction during thermal decomposition of coal to coke have been constructed in terms of the changes in the chemical composition and structure. For realistic quantification of thermal transport processes in the oven, it is essential to predict the physical properties of the charge as they evolve during the carbonisation process. The models are based on the predictive procedure developed to address volatile matter evolution during carbonisation from knowledge of coal proximate analysis, ultimate analysis and heating profile. A first principle based formalism has been adopted to predict the physical properties of the charge and heat of carbonisation reaction as a function of the charge temperature during carbonisation supported with pertinent data. The predictions have been validated with published data, wherever possible. The models of physical properties are expected to generate critical temperature dependent property data of the oven charge' which would be vital for further development of a rigorous oven heat transfer model during carbonisation.

  14. Electric vehicle charge planning using Economic Model Predictive Control

    DEFF Research Database (Denmark)

    Halvgaard, Rasmus; Poulsen, Niels K.; Madsen, Henrik

    2012-01-01

    Economic Model Predictive Control (MPC) is very well suited for controlling smart energy systems since electricity price and demand forecasts are easily integrated in the controller. Electric vehicles (EVs) are expected to play a large role in the future Smart Grid. They are expected to provide...

  15. Link between hopping models and percolation scaling laws for charge transport in mixtures of small molecules

    Directory of Open Access Journals (Sweden)

    Dong-Gwang Ha

    2016-04-01

    Full Text Available Mixed host compositions that combine charge transport materials with luminescent dyes offer superior control over exciton formation and charge transport in organic light emitting devices (OLEDs. Two approaches are typically used to optimize the fraction of charge transport materials in a mixed host composition: either an empirical percolative model, or a hopping transport model. We show that these two commonly-employed models are linked by an analytic expression which relates the localization length to the percolation threshold and critical exponent. The relation is confirmed both numerically and experimentally through measurements of the relative conductivity of Tri