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Sample records for charge densities determined

  1. Determination of Transverse Charge Density from Kaon Form Factor Data

    NASA Astrophysics Data System (ADS)

    Mejia-Ott, Johann; Horn, Tanja; Pegg, Ian; Mecholski, Nicholas; Carmignotto, Marco; Ali, Salina

    2016-09-01

    At the level of nucleons making up atomic nuclei, among subatomic particles made up of quarks, K-mesons or kaons represent the most simple hadronic system including the heavier strange quark, having a relatively elementary bound state of a quark and an anti-quark as its valence structure. Its electromagnetic structure is then parametrized by a single, dimensionless quantity known as the form factor, the two-dimensional Fourier transform of which yields the quantity of transverse charge density. Transverse charge density, in turn, provides a needed framework for the interpretation of form factors in terms of physical charge and magnetization, both with respect to the propagation of a fast-moving nucleon. To this is added the value of strange quarks in ultimately presenting a universal, process-independent description of nucleons, further augmenting the importance of studying the kaon's internal structure. The pressing character of such research questions directs the present paper, describing the first extraction of transverse charge density from electromagnetic kaon form factor data. The extraction is notably extended to form factor data at recently acquired higher energy levels, whose evaluation could permit more complete phenomenological models for kaon behavior to be proposed. This work was supported in part by NSF Grant PHY-1306227.

  2. Determination of gas phase protein ion densities via ion mobility analysis with charge reduction.

    PubMed

    Maisser, Anne; Premnath, Vinay; Ghosh, Abhimanyu; Nguyen, Tuan Anh; Attoui, Michel; Hogan, Christopher J

    2011-12-28

    We use a charge reduction electrospray (ESI) source and subsequent ion mobility analysis with a differential mobility analyzer (DMA, with detection via both a Faraday cage electrometer and a condensation particle counter) to infer the densities of single and multiprotein ions of cytochrome C, lysozyme, myoglobin, ovalbumin, and bovine serum albumin produced from non-denaturing (20 mM aqueous ammonium acetate) and denaturing (1 : 49.5 : 49.5, formic acid : methanol : water) ESI. Charge reduction is achieved through use of a Po-210 radioactive source, which generates roughly equal concentrations of positive and negative ions. Ions produced by the source collide with and reduce the charge on ESI generated drops, preventing Coulombic fissions, and unlike typical protein ESI, leading to gas-phase protein ions with +1 to +3 excess charges. Therefore, charge reduction serves to effectively mitigate any role that Coulombic stretching may play on the structure of the gas phase ions. Density inference is made via determination of the mobility diameter, and correspondingly the spherical equivalent protein volume. Through this approach it is found that for both non-denaturing and denaturing ESI-generated ions, gas-phase protein ions are relatively compact, with average densities of 0.97 g cm(-3) and 0.86 g cm(-3), respectively. Ions from non-denaturing ESI are found to be slightly more compact than predicted from the protein crystal structures, suggesting that low charge state protein ions in the gas phase are slightly denser than their solution conformations. While a slight difference is detected between the ions produced with non-denaturing and denaturing ESI, the denatured ions are found to be much more dense than those examined previously by drift tube mobility analysis, in which charge reduction was not employed. This indicates that Coulombic stretching is typically what leads to non-compact ions in the gas-phase, and suggests that for gas phase

  3. Holographic charge density waves

    NASA Astrophysics Data System (ADS)

    Donos, Aristomenis; Gauntlett, Jerome P.

    2013-06-01

    We show that strongly coupled holographic matter at finite charge density can exhibit charge density wave phases which spontaneously break translation invariance while preserving time-reversal and parity invariance. We show that such phases are possible within Einstein-Maxwell-dilaton theory in general spacetime dimensions. We also discuss related spatially modulated phases when there is an additional coupling to a second vector field, possibly with nonzero mass. We discuss how these constructions, and others, should be associated with novel spatially modulated ground states.

  4. Optical and electrochemical methods for determining the effective area and charge density of conducting polymer modified electrodes for neural stimulation.

    PubMed

    Harris, Alexander R; Molino, Paul J; Kapsa, Robert M I; Clark, Graeme M; Paolini, Antonio G; Wallace, Gordon G

    2015-01-06

    Neural stimulation is used in the cochlear implant, bionic eye, and deep brain stimulation, which involves implantation of an array of electrodes into a patient's brain. The current passed through the electrodes is used to provide sensory queues or reduce symptoms associated with movement disorders and increasingly for psychological and pain therapies. Poor control of electrode properties can lead to suboptimal performance; however, there are currently no standard methods to assess them, including the electrode area and charge density. Here we demonstrate optical and electrochemical methods for measuring these electrode properties and show the charge density is dependent on electrode geometry. This technique highlights that materials can have widely different charge densities but also large variation in performance. Measurement of charge density from an electroactive area may result in new materials and electrode geometries that improve patient outcomes and reduce side effects.

  5. Bonding charge density from atomic perturbations.

    PubMed

    Wang, Yi; Wang, William Yi; Chen, Long-Qing; Liu, Zi-Kui

    2015-05-15

    Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. In this work, we present a first-principles approach to calculating the charge transfer. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, we determine unambiguously the amount of electron charge associated with a particular atom or a group of atoms. We computed the topological electron loss versus gain using ethylene, graphene, MgO, and SrTiO3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level.

  6. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory.

    PubMed

    Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2016-02-09

    A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.

  7. Central depression of nuclear charge density distribution

    SciTech Connect

    Chu Yanyun; Ren Zhongzhou; Wang Zaijun; Dong Tiekuang

    2010-08-15

    The center-depressed nuclear charge distributions are investigated with the parametrized distribution and the relativistic mean-field theory, and their corresponding charge form factors are worked out with the phase shift analysis method. The central depression of nuclear charge distribution of {sup 46}Ar and {sup 44}S is supported by the relativistic mean-field calculation. According to the calculation, the valence protons in {sup 46}Ar and {sup 44}S prefer to occupy the 1d{sub 3/2} state rather than the 2s{sub 1/2} state, which is different from that in the less neutron-rich argon and sulfur isotopes. As a result, the central proton densities of {sup 46}Ar and {sup 44}S are highly depressed, and so are their central charge densities. The charge form factors of some argon and sulfur isotopes are presented, and the minima of the charge form factors shift upward and inward when the central nuclear charge distributions are more depressed. Besides, the effect of the central depression on the charge form factors is studied with a parametrized distribution, when the root-mean-square charge radii remain constant.

  8. Holographic pair and charge density waves

    NASA Astrophysics Data System (ADS)

    Cremonini, Sera; Li, Li; Ren, Jie

    2017-02-01

    We examine a holographic model in which a U (1 ) symmetry and translational invariance are broken spontaneously at the same time. Our construction provides an example of a system with pair-density wave order, in which the superconducting order parameter is spatially modulated but has a zero average. In addition, the charge density oscillates at twice the frequency of the scalar condensate. Depending on the choice of parameters, the model also admits a state with coexisting superconducting and charge-density wave orders, in which the scalar condensate has a uniform component.

  9. Quantum crystallographic charge density of urea.

    PubMed

    Wall, Michael E

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  10. Quantum crystallographic charge density of urea

    DOE PAGES

    Wall, Michael E.

    2016-06-08

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

  11. Quantum crystallographic charge density of urea

    SciTech Connect

    Wall, Michael E.

    2016-06-08

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  12. On the extraction of interface trap density in the Pt/La2O3/Ge gate stack and the determination of the charge neutrality level in Ge

    NASA Astrophysics Data System (ADS)

    Bozyigit, D.; Rossel, C.

    2009-06-01

    The study of trap densities at the oxide-semiconductor interface of the new generation of field-effect transistors is essential for the optimization of their electrical performance. The conventional conductance method, which was efficiently applied to Si, turns out to be less appropriate on alternative substrates, such as the lower band gap germanium (Ge), because of the strong influence of minority carrier processes. Recent investigations show that these restrictions might be severe and lead to incorrect conclusions. We identify here the appearance of such processes, compare the conventional conductance method with the full conductance method of Martens et al., IEEE Electron Device Lett. 27, 405 (2006), and propose an extension of the latter. By applying a reverse bias to source and drain with respect to the substrate, it becomes possible to separate, on the same device, the contribution of electron and hole trap distributions. Our approach allows us to determine the position of the charge neutrality level at the surface of the semiconductor, which is found to be at 0.14 eV above the valence band.

  13. Alternative route to charge density wave formation in multiband systems

    PubMed Central

    Eiter, Hans-Martin; Lavagnini, Michela; Hackl, Rudi; Nowadnick, Elizabeth A.; Kemper, Alexander F.; Devereaux, Thomas P.; Chu, Jiun-Haw; Analytis, James G.; Fisher, Ian R.; Degiorgi, Leonardo

    2013-01-01

    Charge and spin density waves, periodic modulations of the electron, and magnetization densities, respectively, are among the most abundant and nontrivial low-temperature ordered phases in condensed matter. The ordering direction is widely believed to result from the Fermi surface topology. However, several recent studies indicate that this common view needs to be supplemented. Here, we show how an enhanced electron–lattice interaction can contribute to or even determine the selection of the ordering vector in the model charge density wave system ErTe3. Our joint experimental and theoretical study allows us to establish a relation between the selection rules of the electronic light scattering spectra and the enhanced electron–phonon coupling in the vicinity of band degeneracy points. This alternative proposal for charge density wave formation may be of general relevance for driving phase transitions into other broken-symmetry ground states, particularly in multiband systems, such as the iron-based superconductors. PMID:23248317

  14. Do plasma proteins distinguish between liposomes of varying charge density?

    PubMed

    Capriotti, Anna Laura; Caracciolo, Giulio; Cavaliere, Chiara; Foglia, Patrizia; Pozzi, Daniela; Samperi, Roberto; Laganà, Aldo

    2012-03-16

    Cationic liposomes (CLs) are one of the most employed nonviral nanovector systems in gene therapy. However, their transfection efficiency is strongly affected by interactions with plasma components, that lead to the formation of a "protein corona" onto CL surface. The interactions between nanoparticles entering the body and biomolecules have an essential role for their biodistribution. Because the knowledge of proteins adsorbed onto vector surface could be useful in the screening of new, more efficient and more biocompatible liposomal formulations, the behavior of three CLs with different membrane charge densities was investigated. The proteins of the three coronas were identified by nano-liquid chromatography-tandem mass spectrometry, and quantified with label-free spectral counting strategy. Fibrinogen displayed higher association with CLs with high membrane charge density, while apolipoproteins and C4b-binding protein with CLs with low membrane charge density. These results are discussed in terms of the different lipid compositions of CLs and may have a deep biological impact for in vivo applications. Surface charge of nanoparticles is emerging as a relevant factor determining the corona composition after interaction with plasma proteins. Remarkably, it is also shown that the charge of the protein corona formed around CLs is strongly related to their membrane charge density.

  15. Competition between superconductivity and charge density waves

    NASA Astrophysics Data System (ADS)

    Kim, Ki-Seok

    2007-02-01

    We derive an effective field theory for the competition between superconductivity (SC) and charge density waves (CDWs) by employing the SO(3) pseudospin representation of the SC and CDW order parameters. One important feature in the effective nonlinear σ model is the emergence of a Berry phase even at half filling, originating from the competition between SC and CDWs, i.e., the pseudospin symmetry. A-well known conflict between the previous studies of Oshikawa [Phys. Rev. Lett. 84, 1535 (2000)] and Lee and Shankar [Phys. Rev. Lett. 65, 1490 (1990)] is resolved by the appearance of the Berry phase. The Berry phase contribution allows a deconfined quantum critical point of fractionalized charge excitations with e instead of 2e in the SC-CDW quantum transition at half filling. Furthermore, we investigate the stability of the deconfined quantum criticality against quenched randomness by performing a renormalization group analysis of an effective vortex action. We argue that, although randomness results in a weak disorder fixed point differing from the original deconfined quantum critical point, deconfinement of the fractionalized charge excitations still survives at the disorder fixed point owing to a nonzero fixed point value of the vortex charge.

  16. An experimental charge density of HEPES.

    PubMed

    Sledź, Paweł; Kamiński, Radosław; Chruszcz, Maksymilian; Zimmerman, Matthew D; Minor, Wladek; Woźniak, Krzysztof

    2010-08-01

    We report the experimental charge density of HEPES [4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid], which is a common buffering agent. The structure was refined using the Hansen-Coppens formalism. The ability of the HEPES molecule to form stable intermolecular interactions and intermolecular hydrogen bonds in the crystal structure is discussed in terms of its buffering properties. The protonation mode observed in the crystal structure is different from that expected in solution, suggesting that additional factors must be taken into consideration in order to explain the solution properties of the compound. As ordered HEPES molecules are found in the active sites of proteins in several protein crystal structures, our results will allow for quantitative analysis of the electrostatic potential of the interacting surfaces of those proteins.

  17. DC electric field effects during measurements of monopolar charge density and net space charge density near HVDC power lines

    SciTech Connect

    Misakian, M.; McKnight, R.H. )

    1989-10-01

    The influence of a dc electric field on the measurement of monopolar charge densities using an aspirator-type ion counter and the measurement of net space charge density using a Faraday cage or filter is examined. Optimum configurations which minimize the effect of the electric field are identified for each type of instrumentation. Key Words: Electric field, Faraday cage, filter, ion counter, measurement, measurement errors, monopolar charge density, net space charge.

  18. SOP - Determination of Requirement Density

    SciTech Connect

    Reynolds, John G.; Martz, Jr., Harry E.

    2010-10-26

    The purpose of this Standard Operating Procedure (SOP) is to give guidelines on how to determine the density of a sample that will be used as the requirement density. This will be the requirement density of record for the specimens examined by Micro CT and EDS measurements. This density will then be set as the formulation requirement for radiography measurements. This SOP is referred to in TP 48— Preparation of Hydrogen Peroxide/Icing Sugar Specimens for X-ray Measurements by J. G. Reynolds and H. E. Martz.

  19. Charge Density Quantification of Polyelectrolyte Polysaccharides by Conductometric Titration: An Analytical Chemistry Experiment

    ERIC Educational Resources Information Center

    Farris, Stefano; Mora, Luigi; Capretti, Giorgio; Piergiovanni, Luciano

    2012-01-01

    An easy analytical method for determination of the charge density of polyelectrolytes, including polysaccharides and other biopolymers, is presented. The basic principles of conductometric titration, which is used in the pulp and paper industry as well as in colloid and interface science, were adapted to quantify the charge densities of a…

  20. Plasma digital density determining device

    DOEpatents

    Sprott, Julien C.; Lovell, Thomas W.; Holly, Donald J.

    1976-01-01

    The density of a decaying plasma in an electrically conducting enclosure is determined by applying an excitation to the cavity formed by the enclosure and counting digitally the number of resonant frequencies traversed by the combination of the cavity and the decaying plasma.

  1. Electroweak charge density distributions with parity-violating electron scattering

    NASA Astrophysics Data System (ADS)

    Liu, Jian; Ren, Zhongzhou; Xu, Chang; Xu, Renli

    2013-11-01

    Parity-violating electron scattering (PVS) is an accurate and model-independent way to investigate the weak-charge density distributions of nuclei. In this paper, we study parity-violating electron scattering with the Helm model where the effects of spin-orbit currents on nuclear weak skins are taken into account. The conditions of two PVS measurements to constrain the surface thickness σW of Helm weak-charge densities are investigated. According to the plane wave Born approximation, Apv is expressed in terms of parameters of the corresponding Helm charge and weak-charge densities. After fitting the results of Apv calculated from the phase-shift analysis method where the Coulomb distortion effects are incorporated, an empirical formula in terms of Helm model parameters for calculating Apv is obtained. If two PVS measurements with different scattering angles are carried out, the modeled weak-charge density distributions with two parameters could be extracted from this empirical formula.

  2. Electron (charge) density studies of cellulose models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Introductory material first describes electron density approaches and demonstrates visualization of electron lone pairs and bonding as concentrations of electron density. Then it focuses on the application of Bader’s Quantum Theory of Atoms-in-Molecules (AIM) to cellulose models. The purpose of the ...

  3. Charge Transport Properties in Disordered Organic Semiconductor as a Function of Charge Density: Monte Carlo Simulation

    NASA Astrophysics Data System (ADS)

    Shukri, Seyfan Kelil

    2017-01-01

    We have done Kinetic Monte Carlo (KMC) simulations to investigate the effect of charge carrier density on the electrical conductivity and carrier mobility in disordered organic semiconductors using a lattice model. The density of state (DOS) of the system are considered to be Gaussian and exponential. Our simulations reveal that the mobility of the charge carrier increases with charge carrier density for both DOSs. In contrast, the mobility of charge carriers decreases as the disorder increases. In addition the shape of the DOS has a significance effect on the charge transport properties as a function of density which are clearly seen. On the other hand, for the same distribution width and at low carrier density, the change occurred on the conductivity and mobility for a Gaussian DOS is more pronounced than that for the exponential DOS.

  4. Spacecraft dielectric surface charging property determination

    NASA Technical Reports Server (NTRS)

    Williamson, W. S.

    1987-01-01

    The charging properties of 127 micron thick polyimide, (a commonly used spacecraft dielectric material) was measured under conditions of irradiation by a low-current-density electron beam with energy between 2 and 14 keV. The observed charging characteristics were consistent with predictions of the NASCAP computer model. The use of low electron current density results in a nonlinearity in the sample-potential versus beam-energy characteristic which is attributed to conduction leakage through the sample. Microdischarges were present at relatively low beam energies.

  5. WSN-Based Space Charge Density Measurement System.

    PubMed

    Deng, Dawei; Yuan, Haiwen; Lv, Jianxun; Ju, Yong

    2017-01-01

    It is generally acknowledged that high voltage direct current (HVDC) transmission line endures the drawback of large area, because of which the utilization of cable for space charge density monitoring system is of inconvenience. Compared with the traditional communication network, wireless sensor network (WSN) shows advantages in small volume, high flexibility and strong self-organization, thereby presenting great potential in solving the problem. Additionally, WSN is more suitable for the construction of distributed space charge density monitoring system as it has longer distance and higher mobility. A distributed wireless system is designed for collecting and monitoring the space charge density under HVDC transmission lines, which has been widely applied in both Chinese state grid HVDC test base and power transmission projects. Experimental results of the measuring system demonstrated its adaptability in the complex electromagnetic environment under the transmission lines and the ability in realizing accurate, flexible, and stable demands for the measurement of space charge density.

  6. Effect of Charge Density on the Taylor Cone in Electrospinning

    NASA Astrophysics Data System (ADS)

    Stanger, Jonathan; Tucker, Nick; Kirwan, Kerry; Staiger, Mark P.

    A detailed understanding of charge density and its origins during the electrospinning process is desirable for developing new electrospinnable polymer-solvent systems and ensuring mathematical models of the process are accurate. In this work, two different approaches were taken to alter the charge density in order to measure its effect on the Taylor cone, mass deposition rate and initial jet diameter. It was found that an increase in charge density results in a decrease in the mass deposition rate and initial jet diameter. A theory is proposed for this behaviour in that an increase in charge density leads to the tip of the Taylor cone forming a smaller radius of curvature resulting in the concentration of electric stresses at the tip. This leads to the electrostatic forces drawing the initial jet from a smaller effective area or "virtual orifice".

  7. WSN-Based Space Charge Density Measurement System

    PubMed Central

    Deng, Dawei; Yuan, Haiwen; Lv, Jianxun; Ju, Yong

    2017-01-01

    It is generally acknowledged that high voltage direct current (HVDC) transmission line endures the drawback of large area, because of which the utilization of cable for space charge density monitoring system is of inconvenience. Compared with the traditional communication network, wireless sensor network (WSN) shows advantages in small volume, high flexibility and strong self-organization, thereby presenting great potential in solving the problem. Additionally, WSN is more suitable for the construction of distributed space charge density monitoring system as it has longer distance and higher mobility. A distributed wireless system is designed for collecting and monitoring the space charge density under HVDC transmission lines, which has been widely applied in both Chinese state grid HVDC test base and power transmission projects. Experimental results of the measuring system demonstrated its adaptability in the complex electromagnetic environment under the transmission lines and the ability in realizing accurate, flexible, and stable demands for the measurement of space charge density. PMID:28052105

  8. Classification of charge density waves based on their nature

    PubMed Central

    Zhu, Xuetao; Cao, Yanwei; Zhang, Jiandi; Plummer, E. W.; Guo, Jiandong

    2015-01-01

    The concept of a charge density wave (CDW) permeates much of condensed matter physics and chemistry. CDWs have their origin rooted in the instability of a one-dimensional system described by Peierls. The extension of this concept to reduced dimensional systems has led to the concept of Fermi surface nesting (FSN), which dictates the wave vector (q→CDW) of the CDW and the corresponding lattice distortion. The idea is that segments of the Fermi contours are connected by q→CDW, resulting in the effective screening of phonons inducing Kohn anomalies in their dispersion at q→CDW, driving a lattice restructuring at low temperatures. There is growing theoretical and experimental evidence that this picture fails in many real systems and in fact it is the momentum dependence of the electron–phonon coupling (EPC) matrix element that determines the characteristic of the CDW phase. Based on the published results for the prototypical CDW system 2H-NbSe2, we show how well the q→-dependent EPC matrix element, but not the FSN, can describe the origin of the CDW. We further demonstrate a procedure of combing electronic band and phonon measurements to extract the EPC matrix element, allowing the electronic states involved in the EPC to be identified. Thus, we show that a large EPC does not necessarily induce the CDW phase, with Bi2Sr2CaCu2O8+δ as the example, and the charge-ordered phenomena observed in various cuprates are not driven by FSN or EPC. To experimentally resolve the microscopic picture of EPC will lead to a fundamental change in the way we think about, write about, and classify charge density waves. PMID:25646420

  9. Pion transverse charge density and the edge of hadrons

    NASA Astrophysics Data System (ADS)

    Carmignotto, Marco; Horn, Tanja; Miller, Gerald A.

    2014-08-01

    We use the world data on the pion form factor for space-like kinematics and a technique previously used to extract the proton transverse densities to extract the transverse pion charge density and its uncertainty due the incomplete knowledge of the pion form factor at large values of Q2 and the experimental uncertainties. The pion charge density at small values of impact parameter b < 0.1 fm is dominated by this incompleteness error while the range between 0.1-0.3 fm is relatively well constrained. A comparison of pion and proton transverse charge densities shows that the pion is denser than the proton for values of b <0.2fm. The pion and proton transverse charge densities seem to be the same for values of b =0.3-0.6 fm. Future data from Thomas Jefferson National Accelerator Facility (JLab) 12 GeV and the Electron-Ion Collider (EIC) will increase the dynamic extent of the form factor data to higher values of Q2 and thus reduce the uncertainties in the extracted pion transverse charge density.

  10. Experimental Evidence for Static Charge Density Waves in Iron Oxypnictides.

    PubMed

    Martinelli, A; Manfrinetti, P; Provino, A; Genovese, A; Caglieris, F; Lamura, G; Ritter, C; Putti, M

    2017-02-03

    In this Letter we report high-resolution synchrotron x-ray powder diffraction and transmission electron microscope analysis of Mn-substituted LaFeAsO samples, demonstrating that a static incommensurate modulated structure develops across the low-temperature orthorhombic phase, whose modulation wave vector depends on the Mn content. The incommensurate structural distortion is likely originating from a charge-density-wave instability, a periodic modulation of the density of conduction electrons associated with a modulation of the atomic positions. Our results add a new component in the physics of Fe-based superconductors, indicating that the density wave ordering is charge driven.

  11. Experimental Evidence for Static Charge Density Waves in Iron Oxypnictides

    NASA Astrophysics Data System (ADS)

    Martinelli, A.; Manfrinetti, P.; Provino, A.; Genovese, A.; Caglieris, F.; Lamura, G.; Ritter, C.; Putti, M.

    2017-02-01

    In this Letter we report high-resolution synchrotron x-ray powder diffraction and transmission electron microscope analysis of Mn-substituted LaFeAsO samples, demonstrating that a static incommensurate modulated structure develops across the low-temperature orthorhombic phase, whose modulation wave vector depends on the Mn content. The incommensurate structural distortion is likely originating from a charge-density-wave instability, a periodic modulation of the density of conduction electrons associated with a modulation of the atomic positions. Our results add a new component in the physics of Fe-based superconductors, indicating that the density wave ordering is charge driven.

  12. Morphology Effects on Space Charge Characteristics of Low Density Polyethylene

    NASA Astrophysics Data System (ADS)

    Zhou; Yuanxiang; Wang; Yunshan; Zahn, Markus; Wang; Ninghua; Sun; Qinghua; Liang; Xidong; Guan; Zhichen

    2011-01-01

    Low density polyethylene (LDPE) film samples with different morphology were prepared by three kinds of annealing methods which were different in cooling rates in this study. A pulsed electro-acoustic (PEA) space charge measurement system was improved to solve the surface discharge problems for small samples applied with a high voltage. Negative direct current (DC) fields from 50 to above 220 kV/mm were applied to the samples. The influences of morphologies on space charge and space charge packet characteristics were measured by the improved high voltage withstand (HVW) PEA system. Mobility and trap depth of released charges were calculated by space charge decay. It was found that there is a different probability of space charge packet initiation under applied field from -60 to -100 kV/mm. Average velocity and mobility of the space charge packets were calculated by space charge packet dynamics. It was found that the lower cooling rate samples have higher crystallinity, more homo-charge accumulation, lower mobility and deeper trap depth. The mechanism of morphological effects on space charge phenomena have been presumed to give a plausible explanation for their inherent relationships. The morphology in the metal-dielectric interface and in the bulk is convincingly suggested to be responsible for the injection and propagation processes of space charge. A model of positive space charge initiation in LDPE samples was also suggested and analyzed. The mechanism of morphological effects and the charge injection model are well fit with the injection and propagation processes of space charge. The different effects of morphology in the metal-dielectric interface and in the bulk of polymers are stressed.

  13. Mining for elastic constants of intermetallics from the charge density landscape

    NASA Astrophysics Data System (ADS)

    Kong, Chang Sun; Broderick, Scott R.; Jones, Travis E.; Loyola, Claudia; Eberhart, Mark E.; Rajan, Krishna

    2015-02-01

    There is a significant challenge in designing new materials for targeted properties based on their electronic structure. While in principle this goal can be met using knowledge of the electron charge density, the relationships between the density and properties are largely unknown. To help overcome this problem we develop a quantitative structure-property relationship (QSPR) between the charge density and the elastic constants for B2 intermetallics. Using a combination of informatics techniques for screening all the potentially relevant charge density descriptors, we find that C11 and C44 are determined solely from the magnitude of the charge density at its critical points, while C12 is determined by the shape of the charge density at its critical points. From this reduced charge density selection space, we develop models for predicting the elastic constants of an expanded number of intermetallic systems, which we then use to predict the mechanical stability of new systems. Having reduced the descriptors necessary for modeling elastic constants, statistical learning approaches may then be used to predict the reduced knowledge-based required as a function of the constituent characteristics.

  14. Effect of dilute strongly pinning impurities on charge density waves

    NASA Astrophysics Data System (ADS)

    Okamoto, Jun-ichi; Millis, Andrew J.

    2015-05-01

    We study theoretically the effects of strong pinning centers on a charge density wave in the limit that the charge density wave coherence length is shorter than the average interimpurity distance. An analysis based on a Ginzburg-Landau model shows that long-range forces arising from the elastic response of the charge density wave induce a kind of collective pinning which suppresses impurity-induced phase fluctuations, leading to a long-range ordered ground state. The correlations induced by impurities are characterized by a length scale parametrically longer than the average interimpurity distance. Long-wavelength fluctuations are found to be gapped, implying the stability of the ground state. We also present Monte Carlo simulations that confirm the basic features of the analytical results.

  15. Calculations of nonspherically averaged charge densities for subtitutionally disordered alloys

    SciTech Connect

    Singh, P.P.; Gonis, A.

    1994-02-01

    Based on screening transformations of muffin-tin orbitals introduced by Andersen et al. [Phys. Rev. Lett. 53, 2571 (1984)], we have developed a formalism for calculating the non-spherically averaged charge densities of substitutionally disordered alloys using the Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) method in the atomic-sphere approximation (ASA). We have validated our method by calculating charge densities for ordered structures, where we find that our approach yields charge densities that are essentially indistinguishable from the results of full-potential methods. For substitutionally disordered alloys, where full-potential methods have not been implemented so far, our approach can be used to calculate reliable non-spherically averaged charge densities from spherically symmetric one-electron potentials obtained from the KKR-ASA CPA. We report on our study of differences in charge denisty between ordered AlLi in L1{sub o} phase and substitutionally disordered Al{sub 0.5}Li{sub 0.5} on face-centered cubic lattice.

  16. Pion transverse charge density and the edge of hadrons

    SciTech Connect

    Carmignotto, Marco; Horn, Tanja; Miller, Gerald A.

    2014-08-01

    We use the world data on the pion form factor for space-like kinematics and a technique used to extract the proton transverse densities, to extract the transverse pion charge density and its uncertainty due to experimental uncertainties and incomplete knowledge of the pion form factor at large values of Q2. The pion charge density at small values of b<0.1 fm is dominated by this incompleteness error while the range between 0.1-0.3 fm is relatively well constrained. A comparison of pion and proton charge densities shows that the pion is denser than the proton for values of b<0.2 fm. The pion and proton distributions seem to be the same for values of b=0.2-0.6 fm. Future data from Jlab 12 GeV and the EIC will increase the dynamic extent of the data to higher values of Q2 and thus reduce the uncertainties in the extracted pion charge density.

  17. Quantum charge pumping through fractional fermions in charge density modulated quantum wires and Rashba nanowires

    NASA Astrophysics Data System (ADS)

    Saha, Arijit; Rainis, Diego; Tiwari, Rakesh P.; Loss, Daniel

    2014-07-01

    We study the phenomenon of adiabatic quantum charge pumping in systems supporting fractionally charged fermionic bound states in two different setups. The first quantum pump setup consists of a charge density modulated quantum wire, and the second one is based on a semiconducting nanowire with Rashba spin-orbit interaction, in the presence of a spatially oscillating magnetic field. In both these quantum pumps transport is investigated in an N-X-N geometry, with the system of interest (X) connected to two normal-metal leads (N), and the two pumping parameters are the strengths of the effective wire-lead barriers. Pumped charge is calculated within the scattering matrix formalism. We show that quantum pumping in both setups provides a unique signature of the presence of the fractional-fermion bound states, in terms of the asymptotically quantized pumped charge. Furthermore, we investigate shot noise arising due to quantum pumping, verifying that the quantized pumped charge corresponds to minimal shot noise.

  18. Realizing vector meson dominance with transverse charge densities

    SciTech Connect

    Gerald Miller, Mark Strikman, Christian Weiss

    2011-10-01

    The transverse charge density in a fast-moving nucleon is represented as a dispersion integral of the imaginary part of the Dirac form factor in the timelike region (spectral function). At a given transverse distance b the integration effectively extends over energies in a range {radical}t {approx}< 1/b, with exponential suppression of larger values. The transverse charge density at peripheral distances thus acts as a low-pass filter for the spectral function and allows one to select energy regions dominated by specific t-channel states, corresponding to definite exchange mechanisms in the spacelike form factor. We show that distances b {approx} 0.5 - 1.5 fm in the isovector density are maximally sensitive to the {rho} meson region, with only a {approx}10% contribution from higher-mass states. Soft-pion exchange governed by chiral dynamics becomes relevant only at larger distances. In the isoscalar density higher-mass states beyond the {omega} are comparatively more important. The dispersion approach suggests that the positive transverse charge density in the neutron at b {approx} 1 fm, found previously in a Fourier analysis of spacelike form factor data, could serve as a sensitive test of the isoscalar strength in the {approx}1 GeV mass region. In terms of partonic structure, the transverse densities in the vector meson region b {approx} 1 fm support an approximate mean-field picture of the motion of valence quarks in the nucleon.

  19. An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles.

    PubMed

    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

  20. An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles

    PubMed Central

    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

  1. Nuclear charge radii: density functional theory meets Bayesian neural networks

    NASA Astrophysics Data System (ADS)

    Utama, R.; Chen, Wei-Chia; Piekarewicz, J.

    2016-11-01

    The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. The aim of this study is to explore a novel approach that combines sophisticated models of nuclear structure with Bayesian neural networks (BNN) to generate predictions for the charge radii of thousands of nuclei throughout the nuclear chart. A class of relativistic energy density functionals is used to provide robust predictions for nuclear charge radii. In turn, these predictions are refined through Bayesian learning for a neural network that is trained using residuals between theoretical predictions and the experimental data. Although predictions obtained with density functional theory provide a fairly good description of experiment, our results show significant improvement (better than 40%) after BNN refinement. Moreover, these improved results for nuclear charge radii are supplemented with theoretical error bars. We have successfully demonstrated the ability of the BNN approach to significantly increase the accuracy of nuclear models in the predictions of nuclear charge radii. However, as many before us, we failed to uncover the underlying physics behind the intriguing behavior of charge radii along the calcium isotopic chain.

  2. Branched-linear polyion complexes at variable charge densities

    NASA Astrophysics Data System (ADS)

    Angelescu, Daniel G.; Linse, Per

    2015-08-01

    Structural behavior of complexes formed by a charged and branched copolymer and an oppositely charged and linear polyion was examined by Monte Carlo simulations employing a coarse-grained bead-spring model. The fractional bead charge and the branching density were systematically varied; the former between 0e and 1e and the latter such that both the comb-polymer and the bottle-brush limits were included. The number of beads of the main chain of the branched copolymer and of the linear polyion was always kept constant and equal, and a single side-chain length was used. Our analysis involved characterization of the complex as well as investigation of size, shape, and flexibility of the charged moieties. An interplay between Coulomb interaction and side-chain repulsion governed the structure of the polyion complex. At strong Coulomb interaction, the complexes underwent a gradual transition from a globular structure at low branching density to an extended one at high branching density. As the electrostatic coupling was decreased, the transition was smoothened and shifted to lower branching density, and, eventually, a behavior similar to that found for neutral branched polymer was observed. Structural analogies and dissimilarities with uncharged branched polymers in poor solutions are discussed.

  3. Pressure induced Superconductivity in the Charge Density Wave Compound Tritelluride

    SciTech Connect

    Hamlin, J.J.; Zocco, D.A.; Sayles, T.A.; Maple, M.B.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2010-02-15

    A series of high-pressure electrical resistivity measurements on single crystals of TbTe{sub 3} reveal a complex phase diagram involving the interplay of superconducting, antiferromagnetic and charge density wave order. The onset of superconductivity reaches a maximum of almost 4 K (onset) near {approx} 12.4 GPa.

  4. Modelling charge transfer reactions with the frozen density embedding formalism

    SciTech Connect

    Pavanello, Michele; Neugebauer, Johannes

    2011-12-21

    The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

  5. Transverse charge and magnetization densities in the nucleon's chiral periphery

    SciTech Connect

    Granados, Carlos G.; Weiss, Christian

    2014-01-01

    In the light-front description of nucleon structure the electromagnetic form factors are expressed in terms of frame-independent transverse densities of charge and magnetization. Recent work has studied the transverse densities at peripheral distances b = O(M{pi}{sup -1}), where they are governed by universal chiral dynamics and can be computed in a model-independent manner. Of particular interest is the comparison of the peripheral charge and magnetization densities. We summarize (a) their interpretation as spin-independent and -dependent current matrix elements; (b) the leading-order chiral effective field theory results; (c) their mechanical interpretation in the light-front formulation; (d) the large-N_c limit of QCD and the role of {Delta} intermediate states; (e) the connection with generalized parton distributions and peripheral high-energy scattering processes.

  6. Modelling charge transfer reactions with the frozen density embedding formalism.

    PubMed

    Pavanello, Michele; Neugebauer, Johannes

    2011-12-21

    The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two π-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

  7. Battery peak charge voltage monitor for dual air density satellite

    NASA Technical Reports Server (NTRS)

    Shull, T. A.

    1975-01-01

    A battery peak charge voltage monitor was developed for use on the dual air density satellite (DADS). This device retains a reading of the maximum voltage reached by the spacecraft battery during periods of charging, and makes it available during periods of data transmission. The monitor is connected across the battery and operates solely from the battery; it is powered continuously with quiescent input current of only 3 milliamperes. Standard integrated circuits and a thin-film resistor network are utilized. The monitor occupies approximately 40 square centimeters of a printed-circuit board within a larger electronic package.

  8. Two-parameter Fermi function fits to experimental charge and point-proton densities for 208Pb

    NASA Astrophysics Data System (ADS)

    Jones, Adam B.; Brown, B. Alex

    2014-12-01

    We use the model-independent experimental charge density for 208Pb to determine a model-independent point-proton density. An improved two-parameter Fermi function representation for the this point-proton density provides input for the analysis of experiments for the neutron density interpreted in terms of neutron skin and halo properties of 208Pb.

  9. Magnetic catalysis and axionic charge density wave in Weyl semimetals

    NASA Astrophysics Data System (ADS)

    Roy, Bitan; Sau, Jay D.

    2015-09-01

    Three-dimensional Weyl and Dirac semimetals can support a chiral-symmetry-breaking, fully gapped, charge-density-wave order even for sufficiently weak repulsive electron-electron interactions, when placed in strong magnetic fields. In the former systems, due to the natural momentum space separation of Weyl nodes the ordered phase lacks the translational symmetry and represents an axionic phase of matter, while that in a Dirac semimetal (neglecting the Zeeman coupling) is only a trivial insulator. We present the scaling of this spectral gap for a wide range of subcritical (weak) interactions as well as that of the diamagnetic susceptibility with the magnetic field. A similar mechanism for charge-density-wave ordering at weak coupling is shown to be operative in double- and triple-Weyl semimetals, where the dispersion is linear (quadratic and cubic, respectively) for the z (planar) component(s) of the momentum. We here also address the competition between the charge-density-wave and a spin-density-wave orders, both of which breaks the chiral symmetry and leads to gapped spectrum, and show that at least in the weak coupling regime the former is energetically favored. The anomalous surface Hall conductivity, role of topological defects such as axion strings, existence of one-dimensional gapless dispersive modes along the core of such defects, and anomaly cancellation through the Callan-Harvey mechanism are discussed.

  10. Fast electronic resistance switching involving hidden charge density wave states

    NASA Astrophysics Data System (ADS)

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-05-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states.

  11. Fast electronic resistance switching involving hidden charge density wave states

    PubMed Central

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-01-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T–TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states. PMID:27181483

  12. Charge-Density Waves Observed with a Tunneling Microscope.

    DTIC Science & Technology

    2014-09-26

    RD-R158 779 CHRGE-DENSITY UAVES OBSERVED WITH A TUNNELING / NICROSCOPE(U) CALIFORNIA UNIV SANTA BARBARA DEPT OF PHYSICS R V COLEMAN ET AL. 91 JUL 85...Physical review Letters, lyAg t195 IS, KEY WORDS (Continue On reverse aide of necessary md identify by block nimbe) Charge Density, waves, tunneling ...showe only atoms. The tunneling microscope was ooerated under licuid nitrogen with a Pt(O3 1 02 tp for both types of samples.. D OR",m3 1473 EDITION

  13. Charge density-dependent strength of hydration and biological structure.

    PubMed Central

    Collins, K D

    1997-01-01

    Small ions of high charge density (kosmotropes) bind water molecules strongly, whereas large monovalent ions of low charge density (chaotropes) bind water molecules weakly relative to the strength of water-water interactions in bulk solution. The standard heat of solution of a crystalline alkali halide is shown here to be negative (exothermic) only when one ion is a kosmotrope and the ion of opposite charge is a chaotrope; this standard heat of solution is known to become proportionally more positive as the difference between the absolute heats of hydration of the corresponding gaseous anion and cation decreases. This suggests that inner sphere ion pairs are preferentially formed between oppositely charged ions with matching absolute enthalpies of hydration, and that biological organization arises from the noncovalent association of moieties with matching absolute free energies of solution, except where free energy is expended to keep them apart. The major intracellular anions (phosphates and carboxylates) are kosmotropes, whereas the major intracellular monovalent cations (K+; arg, his, and lys side chains) are chaotropes; together they form highly soluble, solvent-separated ion pairs that keep the contents of the cell in solution. PMID:8994593

  14. Collective transport of charges in charge density wave systems based on traveling soliton lattices

    NASA Astrophysics Data System (ADS)

    Rojo-Bravo, A.; Jacques, V. L. R.; Le Bolloc'h, D.

    2016-11-01

    Solitons are peculiar excitations that appear in a wide range of nonlinear systems such as in fluids or optics. We show here that the collective transport of charges observed in charge density wave (CDW) systems can be explained by using a similar theory based on a traveling soliton lattice. A coherent x-ray diffraction experiment performed in the sliding state of a CDW material reveals peculiar diffraction patterns in good agreement with this assumption. Therefore, the collective transport of charges in CDW systems may be due to a nonlinear interaction leading to a self-localized excitation, carrying charges without deformation through the sample, on top of the CDW ground state. This single theory explains why charges remain spatially correlated over very long distances and reconciles the main features of sliding CDW systems observed by transport measurements and diffraction. This approach highlights a new type of charge transport in CDW systems and opens perspectives in controlling correlated charges without dispersion over macroscopic distances.

  15. Photoemission studies of novel charge density wave systems

    NASA Astrophysics Data System (ADS)

    Kidd, Timothy Edward

    Photoelectron spectroscopy is a powerful tool for probing the properties of surfaces and interfaces. Linked with a tunable light source such as the Synchrotron Radiation Center in Stoughton, WI, one is able to obtain information concerning the sample's crystal structure, the interfacial properties of thin films, valence band structure, and chemical environment. This thesis is mainly focused on the use of angle-resolved photoemission to study the electronic structure of charge density wave (CDW) systems. CDW systems undergo a temperature dependent structural phase transition accompanied by a modulation of the conduction electron density. These materials share many properties with complex systems. These systems display many novel properties including high-Tc superconductivity and the colossal magnetoresistance effect. One of the shared properties of these systems is a high sensitivity to doping and defects. This sensitivity will be explored in the context of two CDW systems in this thesis. The first system to be studied was the 1/3 ML Sn/Ge(111) surface. It is a simple 2D binary semiconductor system which appears to undergo a CDW phase transition at low temperatures. Photoemission spectroscopy was used to determine the mechanism for the phase transition, and the influence of defects upon the system. It appears the defects play a strong role in defining both the normal and ground state for the system, and are perhaps essential for the phase transition. The second system studied is the layered compound TiSe2. Unlike other group IV transition metal dichalcogenides, TiSe2 undergoes a CDW phase transition at low temperatures. Although the system has been studied for decades, there is still no consensus on the mechanism driving the phase transition. There is also some doubt as to whether the normal state is semi-metallic or semiconducting. Again, defects have a strong effect upon the system. Photoemission studies were used to measure the system's electronic structure near

  16. Comparison of density determination of liquid samples by density meters

    NASA Astrophysics Data System (ADS)

    Buchner, C.; Wolf, H.; Vámossy, C.; Lorefice, S.; Lenard, E.; Spohr, I.; Mares, G.; Perkin, M.; Parlic-Risovic, T.; Grue, L.-L.; Tammik, K.; van Andel, I.; Zelenka, Z.

    2016-01-01

    Hydrostatic density determinations of liquids as reference material are mainly performed by National Metrology Institutes to provide means for calibrating or checking liquid density measuring instruments such as oscillation-type density meters. These density meters are used by most of the metrology institutes for their calibration and scientific work. The aim of this project was to compare the results of the liquid density determination by oscillating density meters of the participating laboratories. The results were linked to CCM.D.K-2 partly via Project EURAMET.M.D.K-2 (1019) "Comparison of liquid density standards" by hydrostatic weighing piloted by BEV in 2008. In this comparison pentadecane, water and of oil with a high viscosity were measured at atmospheric pressure using oscillation type density meter. The temperature range was from 15 °C to 40 °C. The measurement results were in some cases discrepant. Further studies, comparisons are essential to explore the capability and uncertainty of the density meters Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  17. Correlation Between the Extent of Catalytic Activity and Charge Density of Montmorillonites

    PubMed Central

    Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

    2010-01-01

    Abstract The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH3-(CH2)n-NH3]+, where n = 3–16 and 18, and then measuring d(001), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed. Key Words: Mars—Origin of life—Montmorillonite—Mineral catalysis—Layer charge density—X–ray diffractometry. Astrobiology 10, 743–749. PMID:20854214

  18. Charge Order Induced in an Orbital Density-Wave State

    NASA Astrophysics Data System (ADS)

    Singh, Dheeraj Kumar; Takimoto, Tetsuya

    2016-04-01

    Motivated by recent angle resolved photoemission measurements [D. V. Evtushinsky et al., Phys. Rev. Lett. 105, 147201 (2010)] and evidence of the density-wave state for the charge and orbital ordering [J. García et al., Phys. Rev. Lett. 109, 107202 (2012)] in La0.5Sr1.5MnO4, the issue of charge and orbital ordering in a two-orbital tight-binding model for layered manganite near half doping is revisited. We find that the charge order with the ordering wavevector 2{Q} = (π ,π ) is induced by the orbital order of d-/d+-type having B1g representation with a different ordering wavevector Q, where the orbital order as the primary order results from the strong Fermi-surface nesting. It is shown that the induced charge order parameter develops according to TCO - T by decreasing the temperature below the orbital ordering temperature TCO, in addition to the usual mean-field behavior of the orbital order parameter. Moreover, the same orbital order is found to stabilize the CE-type spin arrangement observed experimentally below TCE < TCO.

  19. Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models.

    PubMed

    Leherte, Laurence; Vercauteren, Daniel P

    2011-10-01

    To generate reduced point charge models of proteins, we developed an original approach to hierarchically locate extrema in charge density distribution functions built from the Poisson equation applied to smoothed molecular electrostatic potential (MEP) functions. A charge fitting program was used to assign charge values to the so-obtained reduced representations. In continuation to a previous work, the Amber99 force field was selected. To easily generate reduced point charge models for protein structures, a library of amino acid templates was designed. Applications to four small peptides, a set of 53 protein structures, and four KcsA ion channel models, are presented. Electrostatic potential and solvation free energy values generated by the reduced models are compared with the corresponding values obtained using the original set of atomic charges. Results are in closer agreement with the original all-atom electrostatic properties than those obtained with a previous reduced model that was directly built from the smoothed MEP functions [Leherte and Vercauteren in J Chem Theory Comput 5:3279-3298, 2009].

  20. Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

    NASA Astrophysics Data System (ADS)

    Ghasemi, S. Alireza; Hofstetter, Albert; Saha, Santanu; Goedecker, Stefan

    2015-07-01

    Based on an analysis of the short-range chemical environment of each atom in a system, standard machine-learning-based approaches to the construction of interatomic potentials aim at determining directly the central quantity, which is the total energy. This prevents, for instance, an accurate description of the energetics of systems in which long-range charge transfer or ionization is important. We propose therefore not to target directly with machine-learning methods the total energy but an intermediate physical quantity, namely, the charge density, which then in turn allows us to determine the total energy. By allowing the electronic charge to distribute itself in an optimal way over the system, we can describe not only neutral but also ionized systems with unprecedented accuracy. We demonstrate the power of our approach for both neutral and ionized NaCl clusters where charge redistribution plays a decisive role for the energetics. We are able to obtain chemical accuracy, i.e., errors of less than a millihartree per atom compared to the reference density functional results for a huge data set of configurations with large structural variety. The introduction of physically motivated quantities which are determined by the short-range atomic environment via a neural network also leads to an increased stability of the machine-learning process and transferability of the potential.

  1. Charge density waves in strongly correlated electron systems

    NASA Astrophysics Data System (ADS)

    Chen, Chih-Wei; Choe, Jesse; Morosan, E.

    2016-08-01

    Strong electron correlations are at the heart of many physical phenomena of current interest to the condensed matter community. Here we present a survey of the mechanisms underlying such correlations in charge density wave (CDW) systems, including the current theoretical understanding and experimental evidence for CDW transitions. The focus is on emergent phenomena that result as CDWs interact with other charge or spin states, such as magnetism and superconductivity. In addition to reviewing the CDW mechanisms in 1D, 2D, and 3D systems, we pay particular attention to the prevalence of this state in two particular classes of compounds, the high temperature superconductors (cuprates) and the layered transition metal dichalcogenides. The possibilities for quantum criticality resulting from the competition between magnetic fluctuations and electronic instabilities (CDW, unconventional superconductivity) are also discussed.

  2. Xanthan hydrogel films: molecular conformation, charge density and protein carriers.

    PubMed

    Bueno, Vânia Blasques; Petri, Denise Freitas Siqueira

    2014-01-30

    In this article the molecular conformation of xanthan chains in hydrogel films was investigated by means of circular dichroism, showing substantial differences between xanthan hydrogel prepared in the absence (XNT) and in the presence of citric acid (XCA). The xanthan chains in XNT hydrogels films presented ordered conformation (helixes), while in XCA they were in the disordered conformation (coils), exposing a larger number of carboxylate groups than XNT. The large charge density in XCA hydrogels was evidenced by their behavior under variable ionic strength. Studies about the application of XNT and XCA for loading and delivering of bovine serum albumin (BSA) and lysozyme (LYZ) showed that both events are controlled by hydrogels and proteins net charge, which can be triggered by pH. The preservation of LYZ native conformation after hydrogel loading explained the substantial bactericidal activity of LYZ loaded hydrogels and enables their use as active wound dressings.

  3. Halogen bonding: a study based on the electronic charge density.

    PubMed

    Amezaga, Nancy J Martinez; Pamies, Silvana C; Peruchena, Nélida M; Sosa, Gladis L

    2010-01-14

    Density functional theory (DFT) and atoms in molecules theory (AIM) were used to study the characteristic of the noncovalent interactions in complexes formed between Lewis bases (NH(3), H(2)O, and H(2)S) and Lewis acids (ClF, BrF, IF, BrCl, ICl, and IBr). In order to compare halogen and hydrogen bonds interactions, this study included hydrogen complexes formed by some Lewis bases and HF, HCl, and HBr Lewis acids. Ab initio, wave functions were generated at B3LYP/6-311++G(d,p) level with optimized structures at the same level. Criteria based on a topological analysis of the electron density were used in order to characterize the nature of halogen interactions in Lewis complexes. The main purpose of the present work is to provide an answer to the following questions: (a) why can electronegative atoms such as halogens act as bridges between two other electronegative atoms? Can a study based on the electron charge density answer this question? Considering this, we had performed a profound study of halogen complexes in the framework of the AIM theory. A good correlation between the density at the intermolecular bond critical point and the energy interaction was found. We had also explored the concentration and depletion of the charge density, displayed by the Laplacian topology, in the interaction zone and in the X-Y halogen donor bond. From the atomic properties, it was generally observed that the two halogen atoms gain electron population in response to its own intrinsic nature. Because of this fact, both atoms are energetically stabilized.

  4. Topological analysis of the electronic charge density in the ethene protonation reaction catalyzed by acidic zeolite.

    PubMed

    Zalazar, M Fernanda; Peruchena, Nélida M

    2007-08-16

    In the present work, the distribution of the electronic charge density in the ethene protonation reaction by a zeolite acid site is studied within the framework of the density functional theory and the atoms in molecules (AIM) theory. The key electronic effects such as topological distribution of the charge density involved in the reaction are presented and discussed. The results are obtained at B3LYP/6-31G(**) level theory. Attention is focused on topological parameters such as electron density, its Laplacian, kinetic energy density, potential energy density, and electronic energy density at the bond critical points (BCP) in all bonds involved in the interaction zone, in the reactants, pi-complex, transition state, and alkoxy product. In addition, the topological atomic properties are determined on the selected atoms in the course of the reaction (average electron population, N(Omega), atomic net charge, q(Omega), atomic energy, E(Omega), atomic volume, v(Omega), and first moment of the atomic charge distribution, M(Omega)) and their changes are analyzed exhaustively. The topological study clearly shows that the ethene interaction with the acid site of the zeolite cluster, T5-OH, in the ethene adsorbed, is dominated by a strong O-H...pi interaction with some degree of covalence. AIM analysis based on DFT calculation for the transition state (TS) shows that the hydrogen atom from the acid site in the zeolitic fragment is connected to the carbon atom by a covalent bond with some contribution of electrostatic interaction and to the oxygen atom by closed shell interaction with some contribution of covalent character. The C-O bond formed in the alkoxy product can be defined as a weaker shared interaction. Our results show that in the transition state, the dominant interactions are partially electrostatic and partially covalent in nature, in which the covalent contribution increases as the concentration and accumulation of the charge density along the bond path between

  5. Multiple charge density wave transitions in Gd2Te5

    SciTech Connect

    Shin, K.Y.; Ru, N.; Condron, C.L.; Wu, Y.Q.; Kramer, M.J.; Toney, M.F.; Fisher, I.R.; /Stanford U., Geballe Lab. /Stanford U., Appl. Phys. Dept.

    2010-02-15

    Diffraction measurements performed via transmission electron microscopy and high resolution X-ray scattering reveal two distinct charge density wave transitions in Gd{sub 2}Te{sub 5} at T{sub c1} = 410(3) and T{sub c2} = 532(3) K, associated with the on-axis incommensurate lattice modulation and off-axis commensurate lattice modulation respectively. Analysis of the temperature dependence of the order parameters indicates a non-vanishing coupling between these two distinct CDW states.

  6. Shells of charge: a density functional theory for charged hard spheres

    NASA Astrophysics Data System (ADS)

    Roth, Roland; Gillespie, Dirk

    2016-06-01

    A functional for the electrostatic excess free-energy for charged, hard sphere fluids is proposed. The functional is derived from two complementary, but equivalent, interpretations of the mean spherical approximation (MSA). The first combines fundamental measure theory (FMT) from hard-core interactions with the idea that MSA can be interpreted in terms of the interaction spherical shells of charge. This formulation gives the free-energy density as a function of weighted densities. When all the ions have the same size, the functional adopts an FMT-like form. The second in effect ‘functionalizes’ the derivation of MSA; that is, it generalizes the MSA as a functional-based version of MSA (fMSA). This formulation defines the free-energy density as a function of a position-dependent MSA screening parameter and the weighted densities of the FMT approach. This FMT/fMSA functional is shown to give accurate density profiles, as compared to Monte Carlo simulations, under a wide range of ion concentrations, size asymmetries, and valences.

  7. Density decrease in vanadium-base alloys irradiated in the dynamic helium charging experiment

    SciTech Connect

    Chung, H.M.; Galvin, T.M.; Smith, D.L.

    1996-04-01

    Combined effects of dynamically charged helium and neutron damage on density decrease (swelling) of V-4Cr-4Ti, V-5Ti, V-3Ti-1Si, and V-8Cr-6Ti alloys have been determined after irradiation to 18-31 dpa at 425-600{degrees}C in the Dynamic helium Charging Experiment (DHCE). To ensure better accuracy in density measurement, broken pieces of tensile specimens {approx} 10 times heavier than a transmission electron microscopy (TEM) disk were used. Density increases of the four alloys irradiated in the DHCE were <0.5%. This small change seems to be consistent with the negligible number density of microcavities characterized by TEM. Most of the dynamically produced helium atoms seem to have been trapped in the grain matrix without significant cavity nucleation or growth.

  8. Atomistic picture of charge density wave formation at surfaces.

    PubMed

    Wall, Simone; Krenzer, Boris; Wippermann, Stefan; Sanna, Simone; Klasing, Friedrich; Hanisch-Blicharski, Anja; Kammler, Martin; Schmidt, Wolf Gero; Horn-von Hoegen, Michael

    2012-11-02

    We used ultrafast electron diffraction and density-functional theory calculations to gain insight into the charge density wave (CDW) formation on In/Si(111). Weak excitation by a femtosecond-laser pulse results in the melting of the CDW. The immediate freezing is hindered by a barrier for the motion of atoms during the phase transition: The melted CDW constitutes a long-lived, supercooled phase and is strong evidence for a first-order transition. The freezing into the CDW is triggered by preexisting adsorbates. Starting at these condensation nuclei, the CDW expands one dimensionally on the In/Si(111) surface, with a constant velocity of more than 80 m/s.

  9. Correlation Between the Extent of Catalytic Activity and Charge Density of Montmorillonites

    NASA Astrophysics Data System (ADS)

    Ertem, Gözen; Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

    2010-09-01

    The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH3-(CH2)n-NH3]+, where n = 3-16 and 18, and then measuring d(001), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed.

  10. Correlation between the extent of catalytic activity and charge density of montmorillonites.

    PubMed

    Ertem, Gözen; Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

    2010-09-01

    The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH₃-(CH₂)(n)-NH₃](+), where n = 3-16 and 18, and then measuring d(₀₀₁), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed.

  11. Magnetic and charge structures in itinerant-electron magnets: Coexistence of multiple spin-density and charge-density waves

    NASA Astrophysics Data System (ADS)

    Ohkawa, Fusayoshi J.

    2002-06-01

    A theory of Kondo lattices is applied to studying possible magnetic and charge structures of itinerant-electron antiferromagnets. Even helical spin structures can be stabilized when the nesting of the Fermi surface is not sharp and the superexchange interaction, which arises from the virtual exchange of pair excitations across the Mott-Hubbard gap, is mainly responsible for magnetic instability. Sinusoidal spin structures or spin-density waves (SDW's) are only stabilized when the nesting of the Fermi surface is sharp enough or when an exchange interaction arising from that of pair excitations of quasiparticles is mainly responsible for magnetic instability. In particular, multiple SDW's are stabilized when their incommensurate ordering wave numbers +/-Q are multiple; magnetizations of different +/-Q components are orthogonal to each other in double and triple SDW's when magnetic anisotropy is weak enough. Unless +/-2Q are commensurate, charge-density waves (CDW's) with +/-2Q coexist with SDW's with +/-Q. Because the quenching of magnetic moments by the Kondo effect or local quantum spin fluctuations depends on local numbers of electrons, the phase of CDW's or electron densities is such that magnetic moments are large where the quenching is weak. It is proposed that the so-called stripe order must be the coexisting state of double incommensurate SDW's and CDW's in tetragonal cuprate-oxide high temperature superconductors, in particular, those with the square CuO2 lattices.

  12. Charge density distribution of KMnF3 under high pressure

    NASA Astrophysics Data System (ADS)

    Aoyagi, S.; Toda, S.; Nishibori, E.; Kuroiwa, Y.; Ohishi, Y.; Takata, M.; Sakata, M.

    2008-12-01

    The charge density distributions of KMnF3 under high pressure (0.3, 1.0, 1.7, 2.7, 3.4, 4.0, 4.8, 5.7, and 6.3 GPa) were determined from the synchrotron-radiation powder-diffraction data by the maximum entropy method (MEM). The difference-MEM charge density, which represents deformations from the spherical atomic charge density for each atom, is changed by applying pressure. The excess electrons on the Mn-F bond suggesting a Mn3d-F2p orbital hybridization were found in the difference-MEM charge densities at 0.3 GPa. The excess electrons are localized near Mn nuclei by increasing pressure. Two types of Mn-F bonds were found in the high-pressure tetragonal phase. One is parallel and another is perpendicular to the rotation axis of the F6 octahedra (i.e., c axis). The number of electrons for K, F, and Mn atoms was estimated from the MEM charge densities. The valence statuses of K atom were +1.02e at 0.3 GPa and +0.20e at 6.3 GPa. The valence statuses of F atom were -0.96e at 0.3GPa and -0.60 and -0.77e at 6.3 GPa. On the other hand, the valence status of Mn atom was virtually unchanged with pressure. This fact suggests that the electron charge transfer from F to K atom occurs with increasing pressure.

  13. Spatially modulated instabilities for scaling solutions at finite charge density

    NASA Astrophysics Data System (ADS)

    Cremonini, Sera

    2017-01-01

    We consider finite charge density geometries which interpolate between AdS2×R2 in the infrared and AdS4 in the ultraviolet, while traversing an intermediate regime of anisotropic Lifshitz scaling and hyperscaling violation. We work with Einstein-Maxwell-dilaton models and only turn on a background electric field. The spatially modulated instabilities of the near-horizon AdS2 part of the geometry are used to argue that the scaling solutions themselves should be thought of as being unstable—in the deep infrared—to spatially modulated phases. We identify instability windows for the scaling exponents z and θ , which are refined further by requiring the solutions to satisfy the null energy condition. This analysis reinforces the idea that, for large classes of models, spatially modulated phases describe the ground state of hyperscaling violating scaling geometries.

  14. Evidence against a charge density wave on Bi(111)

    DOE PAGES

    Kim, T. K.; Wells, J.; Kirkegaard, C.; ...

    2005-08-18

    The Bi(111) surface was studied by scanning tunneling microscopy (STM), transmission electron microscopy (TEM) and angle-resolved photoemission (ARPES) in order to verify the existence of a recently proposed surface charge density wave (CDW). The STM and TEM results to not support a CDW scenario at low temperatures. Thus the quasiparticle interference pattern observed in STM confirms the spin-orbit split character of the surface states which prevents the formation of a CDW, even in the case of good nesting. The dispersion of the electronic states observed with ARPES agrees well with earlier findings. In particular, the Fermi contour of the electronmore » pocket at the centre of the surface Brillouin zone is found to have a hexagonal shape. However, no gap opening or other signatures of a CDW phase transition can be found in the temperature-dependent data.« less

  15. Evidence against a charge density wave on Bi(111)

    SciTech Connect

    Kim, T. K.; Wells, J.; Kirkegaard, C.; Li, Z.; Hoffmann, S. V.; Gayone, J. E.; Fernandez-Torrente, I.; Häberle, P.; Pascual, J. I.; Moore, K. T.; Schwartz, A. J.; He, H.; Spence, J. C. H.; Downing, K. H.; Lazar, S.; Tichelaar, F. D.; Borisenko, S. V.; Knupfer, M.; Hofmann, Ph.

    2005-08-18

    The Bi(111) surface was studied by scanning tunneling microscopy (STM), transmission electron microscopy (TEM) and angle-resolved photoemission (ARPES) in order to verify the existence of a recently proposed surface charge density wave (CDW). The STM and TEM results to not support a CDW scenario at low temperatures. Thus the quasiparticle interference pattern observed in STM confirms the spin-orbit split character of the surface states which prevents the formation of a CDW, even in the case of good nesting. The dispersion of the electronic states observed with ARPES agrees well with earlier findings. In particular, the Fermi contour of the electron pocket at the centre of the surface Brillouin zone is found to have a hexagonal shape. However, no gap opening or other signatures of a CDW phase transition can be found in the temperature-dependent data.

  16. Influence of Surface Charge Density and Morphology on the Formation of Polyelectrolyte Multilayers on Smooth Charged Cellulose Surfaces.

    PubMed

    Benselfelt, Tobias; Pettersson, Torbjörn; Wågberg, Lars

    2017-01-31

    To clarify the importance of the surface charge for the formation of polyelectrolyte multilayers, layer-by-layer (LbL) assemblies of polydiallyldimethylammonium chloride (pDADMAC) and polystyrenesulfonate (PSS) have been investigated on cellulose films with different carboxylic acid contents (20, 350, 870, and 1200 μmol/g) regenerated from oxidized cellulose. The wet cellulose films were thoroughly characterized prior to multilayer deposition using quantitative nanomechanical mapping (QNM), which showed that the mechanical properties were greatly affected by the degree of oxidation of the cellulose. Atomic force microscopy (AFM) force measurements were used to determine the surface potential of the cellulose films by fitting the force data to the DLVO theory. With the exception of the 1200 μmol/g film, the force measurements showed a second-order polynomial increase in surface potential with increasing degree of oxidation. The low surface potential for the 1200 μmol/g film was attributed to the low degree of regeneration of the cellulose film in aqueous media due to increasing solubility with increasing charge. The multilayer formation was characterized using a quartz crystal microbalance with dissipation (QCM-D) and stagnation-point adsorption reflectometry (SPAR). Extensive deswelling was observed for the charged films when pDADMAC was adsorbed due to the reduced osmotic pressure when ions inside the film were released, and the 1:1 charge compensation showed that all the charges in the films were reached by the pDADMAC. The multilayer formation was not significantly affected by the charge density above 350 μmol/g due to interlayer repulsions, but it was strongly affected by the salt concentration during the layer build-up.

  17. Uncertainty for Part Density Determination: An Update

    SciTech Connect

    Valdez, Mario Orlando

    2016-12-14

    Accurate and precise density measurements by hydrostatic weighing requires the use of an analytical balance, configured with a suspension system, to both measure the weight of a part in water and in air. Additionally, the densities of these liquid media (water and air) must be precisely known for the part density determination. To validate the accuracy and precision of these measurements, uncertainty statements are required. The work in this report is a revision of an original report written more than a decade ago, specifically applying principles and guidelines suggested by the Guide to the Expression of Uncertainty in Measurement (GUM) for determining the part density uncertainty through sensitivity analysis. In this work, updated derivations are provided; an original example is revised with the updated derivations and appendix, provided solely to uncertainty evaluations using Monte Carlo techniques, specifically using the NIST Uncertainty Machine, as a viable alternative method.

  18. Study of surface charge density on solid/liquid interfaces by modulating the electrical double layer

    NASA Astrophysics Data System (ADS)

    Pak, Hyuk Kyu; Moon, Jong Kyun

    2014-11-01

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

  19. Electrostatic microprobe for determining charge domains on surfaces.

    PubMed

    Fletcher, Robert A

    2015-11-01

    An electrostatic microprobe was developed to measure charge on wipes and various test surfaces. The device is constructed on an optical microscope platform utilizing a computer controlled XY stage. Test surfaces can be optically imaged to identify microscopic features that can be correlated to the measured charge domain maps. The ultimate goal is to quantify charge on wipe cloths to determine the influence of electrostatic forces on wipe sampling efficiency. We found that certain wipe materials do not extensively charge while others accumulate charge by making contact with other surfaces (through the triboelectric effect). Charge domains are found to be nonuniform.

  20. Determination of Top Quark charge in CDF experiment

    SciTech Connect

    Bednar, Peter

    2007-01-01

    This thesis deals with the problematic of top quark charge measurement in CDF experiment at Fermilab. The goal is to determine if the top quark observed on Tevatron experiments is the Standard Model particle with the predicted charge 2/3 or it is some exotic 4th generation quark with the charge of -4/3 as suggested by some alternative theories.

  1. Tunneling spectroscopy of normal metals with charge-density or spin-density waves

    SciTech Connect

    Gabovich, A.M.; Voitenko, A.I.

    1995-09-01

    Tunneling current-voltage characteristics (CVC) are calculated for symmetrical and nonsymmetrical junctions made up of metals with charge-density or spin-density waves and a distortion of the Fermi-surface nesting sections described by the order parameter {Sigma}. For the symmetrical junction the CVC are odd functions of the bias voltage {ital V} and do not depend on the sign of {Sigma}. The differential conductivities have root singularities at {ital eV}={Sigma} and jumps at {ital eV}=2{Sigma}. For the nonsymmetrical junction the CVC depend on the sign of {Sigma}. Relevant differential conductivities are nonsymmetrical, with one branch being smooth and another having a root singularity at {ital eV}={Sigma}. A qualitative agreement exists with the tunneling and point-contact spectroscopy measurements for layered dichalcogenides, NbSe{sub 3}, and URu{sub 2}Si{sub 2}.

  2. Charge density wave transition in single-layer titanium diselenide

    SciTech Connect

    Chen, P.; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y.; Chou, M. Y.; Mo, S. -K.; Hussain, Z.; Fedorov, A. -V.; Chiang, T. -C.

    2015-11-16

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.

  3. Charge density wave transition in single-layer titanium diselenide

    DOE PAGES

    Chen, P.; Chan, Y. -H.; Fang, X. -Y.; ...

    2015-11-16

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering.more » The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.« less

  4. Fermi surface, charge-density-wave gap, and kinks in 2H- TaSe2

    NASA Astrophysics Data System (ADS)

    Rossnagel, K.; Rotenberg, Eli; Koh, H.; Smith, N. V.; Kipp, L.

    2005-09-01

    The Fermi surface of the layered charge-density-wave compound 2H-TaSe2 is measured by angle-resolved photoemission as a function of temperature. A surprising Fermi-surface topology and a Fermi-surface branch-dependent charge-density-wave gap are found. In the charge-density-wave state band hybridization effects are strong and responsible for kinks in the band dispersions at relatively high binding energy. The implications of the results on the charge-density-wave mechanism are discussed.

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

    PubMed

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

    2015-02-07

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

  6. Void structure and density change of vanadium-base alloys irradiated in the dynamic helium charging experiment

    SciTech Connect

    Chung, H.M.; Nowicki, L.; Gazda, J.

    1995-04-01

    The objective of this work is to determine void structure, distribution, and density changes of several promising vanadium-base alloys irradiated in the Dynamic Helium Charging Experiment (DHCE). Combined effects of dynamically charged helium and neutron damage on density change, void distribution, and microstructural evolution of V-4Cr-4Ti alloy have been determined after irradiation to 18-31 dpa at 425-600{degree}C in the DHCE, and the results compared with those from a non-DHCE in which helium generation was negligible.

  7. Topics in the Dynamics of Charge-Density

    NASA Astrophysics Data System (ADS)

    Ramakrishna, Sathyanarayan (Satish).

    This dissertation is an investigation into some interesting transport properties of charge-density-waves (CDWs). The field of CDW dynamics is an arena for the battle between mathematical analysis and random disorder. It is a very difficult physical situation to analyze. The theoretical study of CDW dynamics dates to the prescient suggestion of John Bardeen (in the 70s) that the nonlinear I-V characteristic of the quasi one-dimensional material TTF-TCNQ was a consequence of collective transport of condensate resulting from a Peierls instability. This instability, described first by Peierls, is studied in Chapter 1. Once the underlying physics of the instability was understood, the effects of coupling the CDW to impurities and to electric and magnetic fields were studied. The most striking effect of impurities is to produce CDW pinning, so that collective-mode transport ceases to occur if the applied electric field is smaller than a threshold field. Intensive research led to the Fukuyama-Lee-Rice model of CDW pinning. Experiments in the field are complicated by the difficulty in preparing well characterized samples of the relevant materials, among which are the trichalco-genides NbSe_3, TaS_3, the dichalcogenides (TaSe_4)_2I, TaS_2, NbSe_2 and blue bronze K_{0.3}MoO _3. Over the last decade, growth techniques have been perfected and intensive comparison between the various theoretical models and experiment is feasible. An outline of the dissertation is as follows. First, we review the theoretical ideas that underlie the subject. Then we discuss each new piece of work separately. First, this thesis presents one important theoretical approach to the study of CDW dynamics. The approach builds upon previous work on the microscopic theory of superconductors and results in a new formulation of the problem that seems likely to lend itself to non-perturbative approaches. The perturbative approach cannot provide answers to the question of what happens near the depinning

  8. Determination of Dusty Particle Charge Taking into Account Ion Drag

    SciTech Connect

    Ramazanov, T. S.; Dosbolayev, M. K.; Jumabekov, A. N.; Amangaliyeva, R. Zh.; Orazbayev, S. A.; Petrov, O. F.; Antipov, S. N.

    2008-09-07

    This work is devoted to the experimental estimation of charge of dust particle that levitates in the stratum of dc glow discharge. Particle charge is determined on the basis of the balance between ion drag force, gravitational and electric forces. Electric force is obtained from the axial distribution of the light intensity of strata.

  9. 42 CFR 405.503 - Determining customary charges.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... “customary” charge. Use of relative value scales will help in arriving at a decision in such instances. (c) Use of relative value scales. If, for a particular medical procedure or service, the carrier is unable... value scales to determine the customary charge for such procedure or service in relation to...

  10. Determination of the Electronics Charge--Electrolysis of Water Method.

    ERIC Educational Resources Information Center

    Venkatachar, Arun C.

    1985-01-01

    Presents an alternative method for measuring the electronic charge using data from the electrolysis of acidified distilled water. The process (carried out in a commercially available electrolytic cell) has the advantage of short completion time so that students can determine electron charge and mass in one laboratory period. (DH)

  11. 42 CFR 405.502 - Criteria for determining reasonable charges.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ...) of this section, in the case of services of assistants-at-surgery as defined in § 405.580 in teaching and non-teaching settings, charges that are not more than 16 percent of the prevailing charge in the... carrier determination is one made by a carrier or intermediary or groups of carriers or...

  12. 42 CFR 405.502 - Criteria for determining reasonable charges.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... outpatient hospital settings—(1) General rule. If physician services of the type routinely furnished in... history, determination of blood pressure, ausculation of heart and lungs, and adjustment of medication... developing limits—(i) Development of a charge base. The carrier establishes a charge base for each...

  13. 42 CFR 405.502 - Criteria for determining reasonable charges.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... outpatient hospital settings—(1) General rule. If physician services of the type routinely furnished in... history, determination of blood pressure, ausculation of heart and lungs, and adjustment of medication... developing limits—(i) Development of a charge base. The carrier establishes a charge base for each...

  14. 42 CFR 405.502 - Criteria for determining reasonable charges.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... outpatient hospital settings—(1) General rule. If physician services of the type routinely furnished in... history, determination of blood pressure, ausculation of heart and lungs, and adjustment of medication... developing limits—(i) Development of a charge base. The carrier establishes a charge base for each...

  15. Low-density lipoprotein density determination by electric conductivity.

    PubMed

    Fernández-Higuero, José A; Salvador, Ana M; Arrondo, José L R; Milicua, José Carlos G

    2011-10-15

    The predominance of small dense low-density lipoprotein (LDL) particles is associated with an increased risk of coronary heart disease. A simple but precise method has been developed, based on electrical conductivity of an isopycnic gradient of KBr, to obtain density values of human LDL fraction. The results obtained can distinguish LDL density populations and their subfractions from different patients. These data were corroborated by Fourier transform infrared spectroscopy (FTIR) (structure) and light-scattering analyses (size).

  16. Fermi surface determination from momentum density projections

    NASA Astrophysics Data System (ADS)

    Leitner, Michael; Weber, Josef Andreas; Ceeh, Hubert

    2016-06-01

    The problem of determining a metal’s Fermi surface from measured projections of the electron or electron/positron momentum densities, such as those obtained by Compton scattering or angular correlation of positron annihilation radiation, respectively, is examined in a Bayesian formulation. A consistent approach with an explicit treatment of the Fermi surface already at the reconstruction stage is presented, and its advantages compared to previous practice are discussed. A validation of the proposed method on simulated data shows its systematic accuracy to be very satisfactory and its statistical precision on modest experimental data to be surprisingly good.

  17. Narrowband noise study of sliding charge density waves in NbSe3 nanoribbons

    NASA Astrophysics Data System (ADS)

    Onishi, Seita; Jamei, Mehdi; Zettl, Alex

    2017-02-01

    Transport properties (dc electrical resistivity, threshold electric field, and narrow-band noise) are reported for nanoribbon specimens of NbSe3 with thicknesses as low as 18 nm. As the sample thickness decreases, the resistive anomalies characteristic of the charge density wave (CDW) state are suppressed and the threshold fields for nonlinear CDW conduction apparently diverge. Narrow-band noise measurements allow determination of the concentration of carriers condensed in the CDW state n c , reflective of the CDW order parameter Δ. Although the CDW transition temperatures are relatively independent of sample thickness, in the lower CDW state Δ decreases dramatically with decreasing sample thickness.

  18. Quantum coherent switch utilizing commensurate nanoelectrode and charge density periodicities

    DOEpatents

    Harrison; Neil , Singleton; John , Migliori; Albert

    2008-08-05

    A quantum coherent switch having a substrate formed from a density wave (DW) material capable of having a periodic electron density modulation or spin density modulation, a dielectric layer formed onto a surface of the substrate that is orthogonal to an intrinsic wave vector of the DW material; and structure for applying an external spatially periodic electrostatic potential over the dielectric layer.

  19. Changes in Surface Charge Density of Blood Cells in Fatal Accidental Hypothermia.

    PubMed

    Szeremeta, Michał; Petelska, Aneta Dorota; Kotyńska, Joanna; Pepiński, Witold; Naumowicz, Monika; Figaszewski, Zbigniew Artur; Niemcunowicz-Janica, Anna

    2015-12-01

    The objective of this research was to evaluate postmortem changes concerning electric charge of human erythrocytes and thrombocytes in fatal accidental hypothermia. The surface charge density values were determined on the basis of the electrophoretic mobility measurements of the cells conducted at various pH values of electrolyte solution. The surface charge of erythrocyte membranes after fatal accidental hypothermia increased compared to the control group within whole range of experimental pH values. Moreover, a slight shift of the isoelectric point of erythrocyte membranes towards high pH values was observed. The surface charge of thrombocyte membranes in fatal accidental hypothermia decreased at low pH compared to the control group. However, at pH range 4-9, the values increased compared to the control group. The isoelectric point of thrombocyte membranes after fatal accidental hypothermia was slightly shifted towards low pH values compared to the control group. The observed changes are probably connected with the partial destruction and functional changes of the blood cell structure.

  20. 42 CFR 405.503 - Determining customary charges.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... majority of cases, it will be necessary for the carrier to exercise judgment in the establishment of a... to determine the customary charge on the basis of reliable statistical data (for example, because...

  1. The effect of the charge density of microemulsion droplets on the bending elasticity of their amphiphilic film

    NASA Astrophysics Data System (ADS)

    Farago, B.; Gradzielski, M.

    2001-06-01

    Oil-in-water (O/W) microemulsion droplets have been investigated with respect to the effect of the electric charge density on the bending elasticity of the amphiphilic film. For this an originally uncharged microemulsion system became charged by the substitution of the nonionic by an ionic surfactant (up to 5 mol %). The sum of the bending constants, 2κ+κ¯, has been determined from the polydispersity index p of the droplets and alternatively from the macroscopic interfacial tension γ together with the maximum particle radius Rm. p and Rm were measured by means of small-angle neutron scattering (SANS) experiments in the shell contrast. Neutron spin echo (NSE) has been employed to measure directly the dynamics of the shape fluctuations of the droplets. This method enables a separate determination of κ on its own. It is found that the effect of the increasing charge density leads only to a fairly small increase for the sum of the bending constants 2κ+κ¯. Also the change of the ionic strength for a charged microemulsion system has almost no influence on this sum. NSE measurements show no measurable difference in the dynamics of the charged and uncharged system leading to the conclusion that not only the sum but separately the two bending constants stay within experimental error unchanged. This experimental observation is in contrast to simple electrostatic theories that would predict a much more pronounced influence of the electric charge density on the bending properties of the amphiphilic film.

  2. Quantifying the intrinsic surface charge density and charge-transfer resistance of the graphene-solution interface through bias-free low-level charge measurement

    NASA Astrophysics Data System (ADS)

    Ping, Jinglei; Johnson, A. T. Charlie

    2016-07-01

    Liquid-based bio-applications of graphene require a quantitative understanding of the graphene-liquid interface, with the surface charge density of adsorbed ions, the interfacial charge transfer resistance, and the interfacial charge noise being of particular importance. We quantified these properties through measurements of the zero-bias Faradaic charge-transfer between graphene electrodes and aqueous solutions of varying ionic strength using a reproducible, low-noise, minimally perturbative charge measurement technique. The measurements indicated that the adsorbed ions had a negative surface charge density of approximately -32.8 mC m-2 and that the specific charge transfer resistance was 6.5 ± 0.3 MΩ cm2. The normalized current noise power spectral density for all ionic concentrations tested collapsed onto a 1/fα characteristic with α = 1.1 ± 0.2. All the results are in excellent agreement with predictions of the theory for the graphene-solution interface. This minimally perturbative method for monitoring charge-transfer at the sub-pC scale exhibits low noise and ultra-low power consumption (˜fW), making it suitable for use in low-level bioelectronics in liquid environments.

  3. Strain tuning of the charge density wave in monolayer and bilayer 1T-TaS2.

    PubMed

    Gan, Li-Yong; Zhang, Li-Hong; Zhang, Qingyun; Guo, Chun-Sheng; Schwingenschlögl, Udo; Zhao, Yong

    2016-01-28

    Using first-principles calculations, we investigate the strain effects on the charge density wave states of monolayer and bilayer 1T-TaS2. The modified stability of the charge density wave in the monolayer is understood in terms of the strain dependent electron localization, which determines the distortion amplitude. On the other hand, in the bilayer, the effect of strain on the interlayer interaction is also crucial. The rich phase diagram under strain opens new venues for applications of 1T-TaS2. We interpret the experimentally observed insulating state of bulk 1T-TaS2 as inherited from the monolayer by effective interlayer decoupling.

  4. Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study.

    PubMed

    Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R; Kumaradhas, Poomani

    2014-06-01

    An experimental charge-density analysis of pyrazinamide (a first line antitubercular drug) was performed using high-resolution X-ray diffraction data [(sin θ/λ)max = 1.1 Å(-1)] measured at 100 (2) K. The structure was solved by direct methods using SHELXS97 and refined by SHELXL97. The total electron density of the pyrazinamide molecule was modeled using the Hansen-Coppens multipole formalism implemented in the XD software. The topological properties of electron density determined from the experiment were compared with the theoretical results obtained from CRYSTAL09 at the B3LYP/6-31G** level of theory. The crystal structure was stabilized by N-H...N and N-H...O hydrogen bonds, in which the N3-H3B...N1 and N3-H3A...O1 interactions form two types of dimers in the crystal. Hirshfeld surface analysis was carried out to analyze the intermolecular interactions. The fingerprint plot reveals that the N...H and O...H hydrogen-bonding interactions contribute 26.1 and 18.4%, respectively, of the total Hirshfeld surface. The lattice energy of the molecule was calculated using density functional theory (B3LYP) methods with the 6-31G** basis set. The molecular electrostatic potential of the pyrazinamide molecule exhibits extended electronegative regions around O1, N1 and N2. The existence of a negative electrostatic potential (ESP) region just above the upper and lower surfaces of the pyrazine ring confirm the π-electron cloud.

  5. Modulated spin and charge densities in cuprate superconductors

    SciTech Connect

    Tranquada, J.M.

    1997-08-01

    Neutron scattering experiments have played a crucial role in characterizing the spin and charge correlations in copper-oxide superconductors. While the data are often interpreted with respect to specific theories of the cuprates, an attempt is made here to distinguish those facts that can be extracted empirically, and the connections that can be made with minimal assumptions.

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

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

    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.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

  7. Determination of time zero from a charged particle detector

    DOEpatents

    Green, Jesse Andrew [Los Alamos, NM

    2011-03-15

    A method, system and computer program is used to determine a linear track having a good fit to a most likely or expected path of charged particle passing through a charged particle detector having a plurality of drift cells. Hit signals from the charged particle detector are associated with a particular charged particle track. An initial estimate of time zero is made from these hit signals and linear tracks are then fit to drift radii for each particular time-zero estimate. The linear track having the best fit is then searched and selected and errors in fit and tracking parameters computed. The use of large and expensive fast detectors needed to time zero in the charged particle detectors can be avoided by adopting this method and system.

  8. Peltier effect in multilayered nanopillars under high density charge current

    NASA Astrophysics Data System (ADS)

    Gravier, L.; Fukushima, A.; Kubota, H.; Yamamoto, A.; Yuasa, S.

    2006-12-01

    From the basic equations of thermoelectricity, we model the thermal regimes that develop in multilayered nanopillar elements experiencing continuous charge currents. The energy conservation principle was applied to all layer-layer and layer-electrode junctions. The obtained set of equations was solved to derive the temperature of each junction. The contribution of the Peltier effect is included in an effective resistance. This model gives satisfactory fits to experimental data obtained on a series of reference nanopillar elements.

  9. Growth dynamics, charge density, and structure of polyamide thin-film composite membranes

    NASA Astrophysics Data System (ADS)

    Matthews, Tamlin

    between 0.1 g/L TMC and 10 g/L TMC. The near-surface charge density also increases with increasing TMC concentration. Charge density was determined in the bulk RBS on membranes at varying pH between 3.5 and 10.5. These membranes show a good fit to a two pKa system, except the highest TMC concentration studied of 5 g/L which followed a one pKa system. Fitting the pH data using the pKa system shows that the total concentration of carboxylic acid groups decreases from 0.42 to 0.20 M with increasing MPD concentration. The decreasing carboxylic acid content is due to a higher concentration of MPD monomers. The total concentration of carboxylic acid groups increases with from 0.05 to 0.51 M with increasing TMC concentration. The concentration of TMC has a large effect on the charge density with the highest pH of 10.5 resulting in the highest measured charge density for each concentration increasing from 0.04 M to 0.55 M for 0.1 g/L to 5 g/L TMC. Grazing incidence small- and wide-angle X-ray scattering (GISAXS and GIWAXS) were successfully used to study the supported polysulfone ultrafiltration membrane and polyamide on polysulfone reverse osmosis membrane. Linear regions in GISAXS of I(Q) alpha Q-3.7 for polysulfone and Q -3.6 for polyamide on polysulfone were observed, which correspond to the Porod regime for smooth internal polymer interface sizes between 392.7 nm < d < 523.6 nm. The size of the interface is larger for higher incidence angles, which penetrate deeper into the porous structure of polysulfone. (Abstract shortened by UMI.).

  10. Determining charge state of graphene vacancy by noncontact atomic force microscopy and first-principles calculations.

    PubMed

    Liu, Y; Weinert, M; Li, L

    2015-01-21

    Graphene vacancies are engineered for novel functionalities, however, the charge state of these defects, the key parameter that is vital to charge transfer during chemical reactions and carrier scattering, is generally unknown. Here, we carried out atomic resolution imaging of graphene vacancy defects created by Ar plasma using noncontact atomic force microscopy, and made the first determination of their charge state by local contact potential difference measurements. Combined with density functional theory calculations, we show that graphene vacancies are typically positively charged, with size-dependent charge states that are not necessarily integer-valued. These findings provide new insights into carrier scattering by vacancy defects in graphene, as well as its functionalization for chemical sensing and catalysis, and underline the tunability of these functions by controlling the size of vacancy defect.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

    Self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a m :-n electrolyte. A perturbation series is developed in terms of g =4 π κ b , where b a n d 1 /κ are Bjerrum length and bare Debye length, respectively. To the zeroth order, we obtain the nonlinear Poisson-Boltzmann theory. For asymmetric electrolytes (m ≠n ), the first order (one-loop) correction to mean potential contains a secular term, which indicates the breakdown of the regular perturbation method. Using a renormalizaton group transformation, we remove the secular term and obtain a globally well-behaved one-loop approximation with a renormalized Debye length and a renormalized surface charge density. Furthermore, we find that if the counterions are multivalent, the surface charge density is renormalized substantially downwards and may undergo a change of sign, if the bare surface charge density is sufficiently large. Our results agrees with large MC simulation even when the density of electrolytes is relatively high.

  12. Characterization of the internal ion environment of biofilms based on charge density and shape of ion.

    PubMed

    Kurniawan, Andi; Tsuchiya, Yuki; Eda, Shima; Morisaki, Hisao

    2015-12-01

    Biofilm polymers contain both electrically positively and negatively charged sites. These charged sites enable the biofilm to trap and retain ions leading to an important role of biofilm such as nutrient recycling and pollutant purification. Much work has focused on the ion-exchange capacity of biofilms, and they are known to adsorb ions through an exchange mechanism between the ions in solution and the ions adsorbed to the charged sites on the biofilm polymer. However, recent studies suggest that the adsorption/desorption behavior of ions in a biofilm cannot be explained solely by this ion exchange mechanism. To examine the possibility that a substantial amount of ions are held in the interstitial region of the biofilm polymer by an electrostatic interaction, intact biofilms formed in a natural environment were immersed in distilled water and ion desorption was investigated. All of the detected ion species were released from the biofilms over a short period of time, and very few ions were subsequently released over more time, indicating that the interstitial region of biofilm polymers is another ion reserve. The extent of ion retention in the interstitial region of biofilms for each ion can be determined largely by charge density, |Z|/r, where |Z| is the ion valence as absolute value and r is the ion radius. The higher |Z|/r value an ion has, the stronger it is retained in the interstitial region of biofilms. Ion shape is also a key determinant of ion retention. Spherical and non-spherical ions have different correlations between the condensation ratio and |Z|/r. The generality of these findings were assured by various biofilm samples. Thus, the internal regions of biofilms exchange ions dynamically with the outside environment.

  13. Local chiral symmetry and charge-density waves in one-dimensional conductors

    NASA Astrophysics Data System (ADS)

    Sakita, B.; Shizuya, K.

    1990-09-01

    Symmetry-related features of charge-density-wave transport phenomena are studied using a non-mean-field effective Lagrangian approach. It is pointed out that a local chiral symmetry (based on the Kač-Moody algebra) emerges in the low-energy structure of one-dimensional electron-phonon systems. From this symmetry follow directly power-law correlations of both electrons and phonons. The Peierls instability is suppressed owing to one-dimensional fluctuations. Still the charge-density wave arises and the chiral anomaly can account for acceleration of a sliding charge-density wave along with a phonon-drag effect. The problem of pinning of charge-density waves is discussed in relation to explicit breakings of the chiral symmetry.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

    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 been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values.

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

    PubMed Central

    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 been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values. PMID:27561322

  16. Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues.

    PubMed

    Gryl, Marlena

    2015-08-01

    Active pharmaceutical ingredients (APIs), through their favourable donor/acceptor spatial distribution and synthon formation flexibility, are attractive building blocks in modern materials crystallography. The optical properties of a crystal strongly depend on two factors, i.e. the spatial distribution of molecules in the crystal structure and the electronic properties of molecular building blocks (dipole moments, polarizabilities, hyperpolarizabilities). Although the latter are easy to predict through ab initio calculations, the former are not. Only a combination of experimental and theoretical charge density studies together with prediction and measurement of optical properties enable full analysis of the obtained functional material in terms of its usefulness in practical applications. This article presents design strategies of optical materials based on selected pharmaceutical molecules. Factors that contribute to molecular recognition in the four selected polar/chiral crystal phases (derived through charge density and Hirshfeld surfaces analysis) have been determined. Theoretically predicted optical properties of the molecular/ionic building blocks as well as bulk effects have been confirmed experimentally. This research is a first step in the design of novel optical materials based on push-pull molecules and APIs.

  17. X-ray refraction effect and density determination of steep-gradient, high-density plasma

    NASA Astrophysics Data System (ADS)

    Miyanaga, N.; Kato, Y.; Yamanaka, C.

    1982-12-01

    X-ray defraction due to the steep density gradient of a laser-produced plasma has been observed. Distribution of the density gradient was determined from the measured refraction angle. Estimation of the radial density profile and the density scale length in the high-density region near the ablation surface are presented.

  18. Spatial distribution of electrons near the Fermi level in the metallic LaB6 through accurate X-ray charge density study

    PubMed Central

    Kasai, Hidetaka; Nishibori, Eiji

    2017-01-01

    Charge densities of iso-structural metal hexaborides, a transparent metal LaB6 and a semiconductor BaB6, have been determined using the d > 0.22 Å ultra-high resolution synchrotron radiation X-ray diffraction data by a multipole refinement and a maximum entropy method (MEM). The quality of the experimental charge densities was evaluated by comparison with theoretical charge densities. The strong inter-octahedral and relatively weak intra-octahedral boron-boron bonds were observed in the charge densities. A difference of valence charge densities between LaB6 and BaB6 was calculated to reveal a small difference between isostructural metal and semiconductor. The weak electron lobes distributed around the inter B6 octahedral bond were observed in the difference density. We found the electron lobes are the conductive π-electrons in LaB6 from the comparison with the theoretical valence charge density. We successfully observed a spatial distribution of electrons near the Fermi level from the X-ray charge density study of the series of iso-structural solids. PMID:28120900

  19. Spatial distribution of electrons near the Fermi level in the metallic LaB6 through accurate X-ray charge density study

    NASA Astrophysics Data System (ADS)

    Kasai, Hidetaka; Nishibori, Eiji

    2017-01-01

    Charge densities of iso-structural metal hexaborides, a transparent metal LaB6 and a semiconductor BaB6, have been determined using the d > 0.22 Å ultra-high resolution synchrotron radiation X-ray diffraction data by a multipole refinement and a maximum entropy method (MEM). The quality of the experimental charge densities was evaluated by comparison with theoretical charge densities. The strong inter-octahedral and relatively weak intra-octahedral boron-boron bonds were observed in the charge densities. A difference of valence charge densities between LaB6 and BaB6 was calculated to reveal a small difference between isostructural metal and semiconductor. The weak electron lobes distributed around the inter B6 octahedral bond were observed in the difference density. We found the electron lobes are the conductive π-electrons in LaB6 from the comparison with the theoretical valence charge density. We successfully observed a spatial distribution of electrons near the Fermi level from the X-ray charge density study of the series of iso-structural solids.

  20. Spatial distribution of electrons near the Fermi level in the metallic LaB6 through accurate X-ray charge density study.

    PubMed

    Kasai, Hidetaka; Nishibori, Eiji

    2017-01-25

    Charge densities of iso-structural metal hexaborides, a transparent metal LaB6 and a semiconductor BaB6, have been determined using the d > 0.22 Å ultra-high resolution synchrotron radiation X-ray diffraction data by a multipole refinement and a maximum entropy method (MEM). The quality of the experimental charge densities was evaluated by comparison with theoretical charge densities. The strong inter-octahedral and relatively weak intra-octahedral boron-boron bonds were observed in the charge densities. A difference of valence charge densities between LaB6 and BaB6 was calculated to reveal a small difference between isostructural metal and semiconductor. The weak electron lobes distributed around the inter B6 octahedral bond were observed in the difference density. We found the electron lobes are the conductive π-electrons in LaB6 from the comparison with the theoretical valence charge density. We successfully observed a spatial distribution of electrons near the Fermi level from the X-ray charge density study of the series of iso-structural solids.

  1. Inhomogeneity of charge-density-wave order and quenched disorder in a high-Tc superconductor

    NASA Astrophysics Data System (ADS)

    Campi, G.; Bianconi, A.; Poccia, N.; Bianconi, G.; Barba, L.; Arrighetti, G.; Innocenti, D.; Karpinski, J.; Zhigadlo, N. D.; Kazakov, S. M.; Burghammer, M.; Zimmermann, M. V.; Sprung, M.; Ricci, A.

    2015-09-01

    It has recently been established that the high-transition-temperature (high-Tc) superconducting state coexists with short-range charge-density-wave order and quenched disorder arising from dopants and strain. This complex, multiscale phase separation invites the development of theories of high-temperature superconductivity that include complexity. The nature of the spatial interplay between charge and dopant order that provides a basis for nanoscale phase separation remains a key open question, because experiments have yet to probe the unknown spatial distribution at both the nanoscale and mesoscale (between atomic and macroscopic scale). Here we report micro X-ray diffraction imaging of the spatial distribution of both short-range charge-density-wave `puddles' (domains with only a few wavelengths) and quenched disorder in HgBa2CuO4 + y, the single-layer cuprate with the highest Tc, 95 kelvin (refs 26, 27, 28). We found that the charge-density-wave puddles, like the steam bubbles in boiling water, have a fat-tailed size distribution that is typical of self-organization near a critical point. However, the quenched disorder, which arises from oxygen interstitials, has a distribution that is contrary to the usually assumed random, uncorrelated distribution. The interstitial-oxygen-rich domains are spatially anticorrelated with the charge-density-wave domains, because higher doping does not favour the stripy charge-density-wave puddles, leading to a complex emergent geometry of the spatial landscape for superconductivity.

  2. Cell density determines epithelial migration in culture.

    PubMed Central

    Rosen, P; Misfeldt, D S

    1980-01-01

    The dog kidney epithelial cell line (MDCK) has been shown to exhibit a density-correlated inhibition of growth at approxmately 6.6 X 10(5) cells per cm2. When a confluent monolayer at its maximal density was wounded by removal of a wide swath of cells, migration of the cell sheet into the denuded area occurred. Precise measurements of the rate of migration for 5 day showed that the cells accelerated at a uniform rate of 0.24 micrometer . hr-2 and, by extrapolation, possessed an apparent initial velocity of 2.8 micrometer . hr-1 at the time of wounding. The apparent initial velocity was considered to be the result of a brief (< 10 hr) and rapid acceleration dependent on cell density. To verify this, wounds were made at different densities below the maximum. In these experiments, the cells did not migrate until a "threshold" density of 2.0 X 10(5) cells per cm2 was reached regardless of the density at the time of wounding. At the threshold density, the cell sheet began to accelerate at the previously measured rate (0.24 micrometer . hr-2). Any increase in density by cell division was balanced by cell migration, so that the same threshold density was maintained by the migrating cells. Each migrating cell sustained the movement of the cell sheet at a constant rate of acceleration. It is proposed that an acceleration is, in general, characteristic of the vectorial movement of an epithelial cell sheet. Images PMID:6933523

  3. Electron Density Determination, Bonding and Properties of Tetragonal Ferromagnetic Intermetallics

    SciTech Connect

    Wiezorek, Jorg

    2016-09-01

    The project developed quantitative convergent-beam electron diffraction (QCBED) methods by energy-filtered transmission electron microscopy (EFTEM) and used them in combination with density functional theory (DFT) calculations to study the electron density distribution in metallic and intermetallic phases with different cubic and non-cubic crystal structures that comprise elements with d-electron shells. The experimental methods developed here focus on the bonding charge distribution as one of the quantum mechanical characteristics central for understanding of intrinsic properties and validation of DFT calculations. Multiple structure and temperature factors have been measured simultaneously from nano-scale volumes of high-quality crystal with sufficient accuracy and precision for comparison with electron density distribution calculations by DFT. The often anisotropic temperature factors for the different atoms and atom sites in chemically ordered phases can differ significantly from those known for relevant pure element crystals due to bonding effects. Thus they have been measured from the same crystal volumes from which the structure factors have been determined. The ferromagnetic ordered intermetallic phases FePd and FePt are selected as model systems for 3d-4d and 3d-5d electron interactions, while the intermetallic phases NiAl and TiAl are used to probe 3d-3p electron interactions. Additionally, pure transition metal elements with d-electrons have been studied. FCC metals exhibit well defined delocalized bonding charge in tetrahedral sites, while less directional, more distributed bonding charge attains in BCC metals. Agreement between DFT calculated and QCBED results degrades as d-electron levels fill in the elements, and for intermetallics as d-d interactions become prominent over p-d interactions. Utilizing the LDA+U approach enabled inclusion of onsite Coulomb-repulsion effects in DFT calculations, which can afford improved agreements with QCBED results

  4. d-Density Wave Scenario Description of the New Hidden Charge Order in Cuprates

    NASA Astrophysics Data System (ADS)

    Makhfudz, Imam

    2016-06-01

    In this paper, we show that the theory of high Tc superconductivity based on a microscopic model with d-density wave (DDW) scenario in the pseudogap phase is able to reproduce some of the most important features of the recent experimentally discovered hidden charge order in several families of Cuprates. In particular, by computing and comparing energies of charge orders of different modulation directions derived from a full microscopic theory with d-density wave scenario, the axial charge order ϕX(Y) with wavevector Q = (Q0,0)((0,Q0)) is shown to be unambiguously energetically more favorable over the diagonal charge order ϕX±Y with wavevector Q = (Q0, ± Q0) at least in commensurate limit, to be expected also to hold even to more general incommensurate case, in agreement with experiment. The two types of axial charge order ϕX and ϕY are degenerate by symmetry. We find that within the superconducting background, biaxial (checkerboard) charge order is energetically more favorable than uniaxial (stripe) charge order, and therefore checkerboard axial charge order should be the one observed in experiments, assuming a single domain of charge ordered state on each CuO2 plane.

  5. Phase coexistence and pinning of charge density waves by interfaces in chromium

    NASA Astrophysics Data System (ADS)

    Singer, A.; Patel, S. K. K.; Uhlíř, V.; Kukreja, R.; Ulvestad, A.; Dufresne, E. M.; Sandy, A. R.; Fullerton, E. E.; Shpyrko, O. G.

    2016-11-01

    We study the temperature dependence of the charge density wave (CDW) in a chromium thin film using x-ray diffraction. We exploit the interference between the CDW satellite peaks and Laue oscillations to determine the amplitude, the phase, and the period of the CDW. We find discrete half-integer periods of CDW in the film and switching of the number of periods by one upon cooling/heating with a thermal hysteresis of 20 K. The transition between different CDW periods occurs over a temperature range of 30 K, slightly larger than the width of the thermal hysteresis. A comparison with simulations shows that the phase transition occurs as a variation of the volume fraction of two distinct phases with well-defined periodicities. The phase of the CDW is constant for all temperatures, and we attribute it to strong pinning of the CDW by the mismatch-induced strain at the film-substrate interface.

  6. E-Field Conditioning and Charging Memory in Low Density Polyethylene

    NASA Astrophysics Data System (ADS)

    Brunson, Jerilyn; Dennison, J. R.

    2006-10-01

    Accurate measurement of electronic properties in extremely high resistivity materials must take into account a number of ways in which the measurements influence the materials properties being probed. These can include the strength of the applied electric field, the number of successive exposures to an applied field, the duration of exposure, and recovery time allowed during exposure cycles. An extensive series of constant voltage measurements of the resistivity of low density polyethylene samples were taken to determine consistency of measured resistivity results, the effects of varying electric field amplitude, and the extent of charging memory. Higher electric fields were found to lower the resistivity, as predicted by hopping conductivity models of polymers. Measurements at a particular voltage showed that the dark current resistivity approach successively lower values with repeated exposure.

  7. Atomic Structure and Charge Density Waves of Blue Bronze by Variable Temperature Scanning Tunneling Microscopy

    SciTech Connect

    Nikiforov,M.; Isakovic, A.; Bonnell, D.

    2007-01-01

    Blue bronze (K{sub 0.3}MoO{sub 3}) has been the focus of a number of scattering, transport, scanning tunneling microscopy (STM), and theoretical studies that have provided insight into the relation between atomic structure and charge-density wave (CDW) formation. However, the full extent of a relation of the CDWs to the atomic lattice and the microscopic origin of CDW pinning are still not completely resolved. In this study STM is used to distinguish the atomic structure and CDWs at the (20{bar 1}) surface. Within the STM's spatial resolution, the CDWs are incommensurate with the lattice at midrange temperatures and approach commensurability at low temperatures. Incommensurate CDWs are present on the surface and the degree of the incommensurability between blue bronze lattice and CDW lattice agree well with those determined from bulk scattering techniques.

  8. Charge-density-based analysis of the current–voltage response of polythiophene/fullerene photovoltaic devices

    PubMed Central

    Shuttle, C. G.; Hamilton, R.; O’Regan, B. C.; Nelson, J.; Durrant, J. R.

    2010-01-01

    A key challenge for organic electronics research is to develop device models that correctly account for the structural and energetic disorder typically present in such materials. In this paper we report an approach to analyze the electrical performance of an organic electronic device based upon charge extraction measurements of charge densities and transient optoelectronic measurements of charge carrier dynamics. This approach is applied to a poly(3-hexyl thiophene) (P3HT)/6,6 phenyl C61 butyric acid methyl ester (PCBM) blend photovoltaic device. These measurements are employed to determine the empirical rate law for bimolecular recombination losses, with the energetic disorder present in the materials being accounted for by a charge-density-dependent recombination coefficient. This rate law is then employed to simulate the current/voltage curve. This simulation assumes the only mechanism for the loss of photogenerated charges is bimolecular recombination and employs no fitting parameters. Remarkably the simulation is in good agreement with the experimental current/voltage data over a wide range of operating conditions of the solar cell. We thus demonstrate that the primary determinant of both the open-circuit voltage and fill factor of P3HT∶PCBM devices is bimolecular recombination. We go on to discuss the applicability of this analysis approach to other materials systems, and particularly to emphasize the effectiveness of this approach where the presence of disorder complicates the implementation of more conventional, voltage-based analyses such as the Shockley diode equation. PMID:20823262

  9. Taking Charge: Stories of Success and Self-Determination.

    ERIC Educational Resources Information Center

    Burgstahler, Sheryl

    This brochure summarizes content that is covered in the DO-IT 17-minute videotape, "Taking Charge: Stories of Success and Self-Determination." The document provides insights from successful young people and adults with disabilities associated with the DO-IT project. These insights are designed to help young people with disabilities learn to lead…

  10. Autonomous gauge for blast impulse determination close to explosive charges

    NASA Astrophysics Data System (ADS)

    Kisters, T.; Kuder, J.; Nau, S.

    2016-03-01

    This paper reports on a new gauge for blast impulse determination close to explosive charges. The gauge is based on the autonomous data recorder g-rec developed at the Ernst-Mach-Institute for data acquisition in harsh environments. Combined with an acceleration sensor these data recorders allow for the direct determination of the momentum transferred to an object by a blast wave even in the immediate vicinity of the explosive charge. From this the blast impulse can be determined. Using autonomous electronics distinct advantages are gained compared to classical passive momentum traps. The paper summarizes the properties of the g-rec recorder and describes the setup of the autonomous momentum trap in detail. Numerical simulations are presented which illustrate the gauge performance and its limitations. Tests with 1 kg charges demonstrate the feasibility of the approach. Good agreement was found between simulations and tests. The application range of the gauges is determined by the measurement range of the built-in acceleration sensor and its overall dimensions and weight. The present configuration is designed for distances between ˜ 0.3 and 1 m from charges between several 100 g and several kilograms. Data were successfully collected down to reduced distances of 0.25 m/kg^{1/3}. Minor changes in gauge dimensions, weight, or measurement range enable the gauges to be deployed at even closer distances.

  11. Comparison of density determination of liquid samples by density meters

    NASA Astrophysics Data System (ADS)

    Vámossy, C.; Davidson, S.; Zelenka, Z.

    2016-01-01

    This project was a European regional bilateral comparison of volume determination of stainless steel standards of 10 g, 20 g, and 200 g and 1 kg carried out under the auspices of EURAMET (project 1356, EURAMET.M.D-S3). The objectives of the present comparison were to check the measurement capabilities of the participants in the field of volume measurements of weights and provide a basis for the calibration measurement capabilities (CMC). BEV (Austria) was the pilot laboratory and the provider of the transfer standards. MKEH was the other participant in the bilateral comparison and NPL collected the measurement data ensuring the impartiality. The objectives of the comparison were achieved. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  12. Procedure for Uranium-Molybdenum Density Measurements and Porosity Determination

    SciTech Connect

    Prabhakaran, Ramprashad; Devaraj, Arun; Joshi, Vineet V.; Lavender, Curt A.

    2016-08-13

    The purpose of this document is to provide guidelines for preparing uranium-molybdenum (U-Mo) specimens, performing density measurements, and computing sample porosity. Typical specimens (solids) will be sheared to small rectangular foils, disks, or pieces of metal. A mass balance, solid density determination kit, and a liquid of known density will be used to determine the density of U-Mo specimens using the Archimedes principle. A standard test weight of known density would be used to verify proper operation of the system. By measuring the density of a U-Mo sample, it is possible to determine its porosity.

  13. Direct Observation of Spin- and Charge-Density Waves in a Luttinger Liquid

    NASA Astrophysics Data System (ADS)

    Cao, Chenglin; Marcum, Andrew; Mawardi Ismail, Arif; Fonta, Francisco; O'Hara, Kenneth

    2016-05-01

    At low energy, interacting fermions in one dimension (e.g. electrons in quantum wires or fermionic atoms in 1D waveguides) should behave as Luttinger liquids. In stark contrast to Fermi liquids, the low-energy elementary excitations in Luttinger liquids are collective sound-like modes that propagate independently as spin-density and/or charge-density (i.e. particle-density) waves with generally unequal, and interaction-dependent, velocities. Here we aim to unambiguously confirm this hallmark feature of the Luttinger liquid - the phenomenon of spin-charge separation - by directly observing in real space the dynamics of spin-density and ``charge''-density waves excited in an ultracold gas of spin-1/2 fermions confined in an array of 1D optical waveguides. Starting from a two-component mixture of 6 Li atoms harmonically confined along each of the 1D waveguides, we excite low lying normal modes of the trapped system - namely the spin dipole and density dipole and quadrupole modes - and measure their frequency as a function of interaction strength. Luttinger liquid theory predicts that the spin dipole frequency is strongly dependent on interaction strength whereas the density dipole and quadrupole mode frequencies are relatively insensitive. We will also discuss extending our approach to exciting localized spin density and particle density wavepackets which should propagate at different velocities. Supported by AFOSR and NSF.

  14. Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2

    NASA Astrophysics Data System (ADS)

    Barja, Sara; Wickenburg, Sebastian; Liu, Zhen-Fei; Zhang, Yi; Ryu, Hyejin; Ugeda, Miguel M.; Hussain, Zahid; Shen, Zhi-Xun; Mo, Sung-Kwan; Wong, Ed; Salmeron, Miquel B.; Wang, Feng; Crommie, Michael F.; Ogletree, D. Frank; Neaton, Jeffrey B.; Weber-Bargioni, Alexander

    2016-08-01

    We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe2. Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe2 and MoS2. Our low-temperature scanning tunnelling microscopy/spectroscopy measurements revealed a substantial bandgap of 100 meV opening at the Fermi energy in the otherwise metallic one-dimensional structures. We found a periodic modulation in the density of states along the MTB, with a wavelength of approximately three lattice constants. In addition to mapping the energy-dependent density of states, we determined the atomic structure and bonding of the MTB through simultaneous high-resolution non-contact atomic force microscopy. Density functional theory calculations based on the observed structure reproduced both the gap opening and the spatially resolved density of states.

  15. Induced fermionic charge and current densities in two-dimensional rings

    NASA Astrophysics Data System (ADS)

    Bellucci, S.; Saharian, A. A.; Grigoryan, A. Kh.

    2016-11-01

    For a massive quantum fermionic field, we investigate the vacuum expectation values (VEVs) of the charge and current densities induced by an external magnetic flux in a two-dimensional circular ring. Both the irreducible representations of the Clifford algebra are considered. On the ring edges the bag (infinite mass) boundary conditions are imposed for the field operator. This leads to the Casimir type effect on the vacuum characteristics. The radial current vanishes. The charge and the azimuthal current are decomposed into the boundary-free and boundary-induced contributions. Both these contributions are odd periodic functions of the magnetic flux with the period equal to the flux quantum. An important feature that distinguishes the VEVs of the charge and current densities from the VEV of the energy density is their finiteness on the ring edges. The current density is equal to the charge density for the outer edge and has the opposite sign on the inner edge. The VEVs are peaked near the inner edge and, as functions of the field mass, exhibit quite different features for two inequivalent representations of the Clifford algebra. We show that, unlike the VEVs in the boundary-free geometry, the vacuum charge and the current in the ring are continuous functions of the magnetic flux and vanish for half-odd integer values of the flux in units of the flux quantum. Combining the results for two irreducible representations, we also investigate the induced charge and current in parity and time-reversal symmetric models. The corresponding results are applied to graphene rings with the electronic subsystem described in terms of the effective Dirac theory with the energy gap. If the energy gaps for two valleys of the graphene hexagonal lattice are the same, the charge densities corresponding to the separate valleys cancel each other, whereas the azimuthal current is doubled.

  16. Charge density modification of carboxylated cellulose nanocrystals for stable silver nanoparticles suspension preparation

    NASA Astrophysics Data System (ADS)

    Hoeng, Fanny; Denneulin, Aurore; Neuman, Charles; Bras, Julien

    2015-06-01

    Synthesis of silver nanoparticles using cellulose nanocrystals (CNC) has been found to be a great method for producing metallic particles in a sustainable way. In this work, we propose to evaluate the influence of the charge density of 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO)-oxidized CNC on the morphology and the stability of synthetized silver nanoparticles. Silver nanoparticles were obtained by sol-gel reaction using borohydride reduction, and charge density of TEMPO-oxidized CNC was tuned by an amine grafting. The grafting was performed at room temperature and neutral pH. Crystallinity and morphology were kept intact during the peptidic reaction on CNC allowing knowing the exact impact of the charge density. Charge density has been found to have a strong impact on shape, organization, and suspension stability of resulting silver particles. Results show an easy way to tune the charge density of CNC and propose a sustainable way to control the morphology and stability of silver nanoparticles in aqueous suspension.

  17. Immobilization of bilirubin oxidase on graphene oxide flakes with different negative charge density for oxygen reduction. The effect of GO charge density on enzyme coverage, electron transfer rate and current density.

    PubMed

    Filip, Jaroslav; Andicsová-Eckstein, Anita; Vikartovská, Alica; Tkac, Jan

    2017-03-15

    Previously we showed that an effective bilirubin oxidase (BOD)-based biocathode using graphene oxide (GO) could be prepared in 2 steps: 1. electrostatic adsorption of BOD on GO; 2. electrochemical reduction of the BOD-GO composite to form a BOD-ErGO (electrochemically reduced GO) film on the electrode. In order to identify an optimal charge density of GO for BOD-ErGO composite preparation, several GO fractions differing in an average flake size and ζ-potential were prepared using centrifugation and consequently employed for BOD-ErGO biocathode preparation. A simple way to express surface charge density of these particular GO nanosheets was developed. The values obtained were then correlated with biocatalytic and electrochemical parameters of the prepared biocathodes, i.e. electrocatalytically active BOD surface coverage (Γ), heterogeneous electron transfer rate (kS) and a maximum biocatalytic current density. The highest bioelectrocatalytic current density of (597±25)μAcm(-2) and the highest Γ of (23.6±0.9)pmolcm(-2) were obtained on BOD-GO composite having the same moderate negative charge density, but the highest kS of (79.4±4.6)s(-1) was observed on BOD-GO composite having different negative charge density. This study is a solid foundation for others to consider the influence of a charge density of GO on direct bioelectrochemistry/bioelectrocatalysis of other redox enzymes applicable for construction of biosensors, bioanodes, biocathodes or biofuel cells.

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

    NASA Astrophysics Data System (ADS)

    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.

  19. Transport and Attenuation of Particles of Different Density and Surface Charge: A Karst Aquifer Field Study.

    PubMed

    Schiperski, Ferry; Zirlewagen, Johannes; Scheytt, Traugott

    2016-08-02

    Although karst aquifers are far more susceptible to contamination than porous aquifers, with the transport of particulate matter being an important factor, little is known about the attenuation of solutes within karst aquifers and even less about the attenuation of particulate matter. These in situ investigations have therefore aimed to systematically identify the processes that influence the transport and attenuation of particles within a karst aquifer through multitracer testing, using four different types of 1 μm fluorescent particles and the fluorescent dye uranine. Each of the types of particles used were detected at the observed spring, which drains the investigated aquifer. However, the transport behavior varied significantly between the various particles and the uranine dye, with the breakthrough of particles occurring slightly earlier than that of uranine. Attenuation was determined from the tracer recovery and attributed to filtration processes. These processes were affected by the hydrophobicity and surface charge of the particles. Carboxylated polystyrene particles with a density and surface charge comparable to pathogenic microorganisms were found to be mobile in groundwater over a distance of about 3 km. No attenuation was observed for plain silica particles. Particles with these characteristics thus pose a major threat to karst spring water as they might occur as contaminants themselves or facilitate the transport of other contaminants.

  20. Method of measuring a profile of the density of charged particles in a particle beam

    DOEpatents

    Hyman, L.G.; Jankowski, D.J.

    1975-10-01

    A profile of the relative density of charged particles in a beam is obtained by disposing a number of rods parallel to each other in a plane perpendicular to the beam and shadowing the beam. A second number of rods is disposed perpendicular to the first rods in a plane perpendicular to the beam and also shadowing the beam. Irradiation of the rods by the beam of charged particles creates radioactive isotopes in a quantity proportional to the number of charged particles incident upon the rods. Measurement of the radioactivity of each of the rods provides a measure of the quantity of radioactive material generated thereby and, together with the location of the rods, provides information sufficient to identify a profile of the density of charged particles in the beam.

  1. Charge Density Waves in the Electron-Hole Liquid in Coupled Quantum Wells

    NASA Astrophysics Data System (ADS)

    Babichenko, V. S.; Polishchuk, I. Ya.

    2017-02-01

    A many-component electron-hole plasma is considered in coupled quantum wells. The electrons and the holes are localized in the different wells. It is found in our previous works that the electron-hole liquid is the ground state of the system. In this paper it is shown that, as the separation between the wells increases, static charge density waves arise resulting in charge fluctuations which form a honeycomb lattice.

  2. Charge Compensation and Electrostatic Transferability in Three Entropy Stabilized Oxides: Results from Density Functional Theory Calculations

    DTIC Science & Technology

    2016-09-06

    Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations Zs. Rak...North Carolina State University, Raleigh, North Carolina 27695-7907, USA 2Department of Mechanical Engineering and Materials Science and Center for...random structures. For J14, Bader charges are transferable between the binary, ternary, and random structures. For J14þSc and J14þLi, average Bader

  3. Maximum surface charge density for triboelectric nanogenerators achieved by ionized-air injection: methodology and theoretical understanding.

    PubMed

    Wang, Sihong; Xie, Yannan; Niu, Simiao; Lin, Long; Liu, Chang; Zhou, Yu Sheng; Wang, Zhong Lin

    2014-10-22

    For the maximization of the surface charge density in triboelectric nanogenerators, a new method of injecting single-polarity ions onto surfaces is introduced for the generation of surface charges. The triboelectric nanogenerator's output power gets greatly enhanced and its maximum surface charge density is systematically studied, which shows a huge room for the improvement of the output of triboelectric nanogenerators by surface modification.

  4. Suppression of Three-Dimensional Charge Density Wave Ordering via Thickness Control

    NASA Astrophysics Data System (ADS)

    Kim, Gideok; Neumann, Michael; Kim, Minu; Le, Manh Duc; Kang, Tae Dong; Noh, Tae Won

    2015-11-01

    Barium bismuth oxide (BaBiO3 ) is the end member of two families of high-Tc superconductors, i.e., BaPb1 -xBix O3 and Ba1 -xKx BiO3 . The undoped parent compound is an insulator, exhibiting a charge density wave that is strongly linked to a static breathing distortion in the oxygen sublattice of the perovskite structure. We report a comprehensive spectroscopic and x-ray diffraction study of BaBiO3 thin films, showing that the minimum film thickness required to stabilize the breathing distortion and charge density wave is ≈11 unit cells, and that both phenomena are suppressed in thinner films. Our results constitute the first experimental observation of charge density wave suppression in bismuthate compounds without intentionally introducing dopants.

  5. Trapped charge densities in Al2O3-based silicon surface passivation layers

    NASA Astrophysics Data System (ADS)

    Jordan, Paul M.; Simon, Daniel K.; Mikolajick, Thomas; Dirnstorfer, Ingo

    2016-06-01

    In Al2O3-based passivation layers, the formation of fixed charges and trap sites can be strongly influenced by small modifications in the stack layout. Fixed and trapped charge densities are characterized with capacitance voltage profiling and trap spectroscopy by charge injection and sensing, respectively. Al2O3 layers are grown by atomic layer deposition with very thin (˜1 nm) SiO2 or HfO2 interlayers or interface layers. In SiO2/Al2O3 and HfO2/Al2O3 stacks, both fixed charges and trap sites are reduced by at least a factor of 5 compared with the value measured in pure Al2O3. In Al2O3/SiO2/Al2O3 or Al2O3/HfO2/Al2O3 stacks, very high total charge densities of up to 9 × 1012 cm-2 are achieved. These charge densities are described as functions of electrical stress voltage, time, and the Al2O3 layer thickness between silicon and the HfO2 or the SiO2 interlayer. Despite the strong variation of trap sites, all stacks reach very good effective carrier lifetimes of up to 8 and 20 ms on p- and n-type silicon substrates, respectively. Controlling the trap sites in Al2O3 layers opens the possibility to engineer the field-effect passivation in the solar cells.

  6. Theoretical description of pump/probe experiments in electron-mediated charge-density-wave insulators

    NASA Astrophysics Data System (ADS)

    Freericks, J. K.; Matveev, O. P.; Shen, Wen; Shvaika, A. M.; Devereaux, T. P.

    2017-03-01

    In this review, we develop the formalism employed to describe charge-density-wave insulators in pump/probe experiments that use ultrashort driving pulses of light. The theory emphasizes exact results in the simplest model for a charge-density-wave insulator (given by a noninteracting system with two bands and a gap) and employs nonequilibrium dynamical mean-field theory to solve the Falicov–Kimball model in its ordered phase. We show how to develop the formalism and how the solutions behave. Care is taken to describe the details behind these calculations and to show how to verify their accuracy via sum-rule constraints.

  7. Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

    PubMed

    Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

    2013-09-14

    The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the

  8. Probability density function model equation for particle charging in a homogeneous dusty plasma.

    PubMed

    Pandya, R V; Mashayek, F

    2001-09-01

    In this paper, we use the direct interaction approximation (DIA) to obtain an approximate integrodifferential equation for the probability density function (PDF) of charge (q) on dust particles in homogeneous dusty plasma. The DIA is used to solve the closure problem which appears in the PDF equation due to the interactions between the phase space density of plasma particles and the phase space density of dust particles. The equation simplifies to a differential form under the condition when the fluctuations in phase space density for plasma particles change very rapidly in time and is correlated for very short times. The result is a Fokker-Planck type equation with extra terms having third and fourth order differentials in q, which account for the discrete nature of distribution of plasma particles and the interaction between fluctuations. Approximate macroscopic equations for the time evolution of the average charge and the higher order moments of the fluctuations in charge on the dust particles are obtained from the differential PDF equation. These equations are computed, in the case of a Maxwellian plasma, to show the effect of density fluctuations of plasma particles on the statistics of dust charge.

  9. Spatially separated charge densities of electrons and holes in organic-inorganic halide perovskites

    SciTech Connect

    Li, Dan; Liang, Chunjun E-mail: zhqhe@bjtu.edu.cn; Zhang, Huimin; You, Fangtian; He, Zhiqun E-mail: zhqhe@bjtu.edu.cn; Zhang, Chunxiu

    2015-02-21

    Solution-processable methylammonium lead trihalide perovskites exhibit remarkable high-absorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the 〈100〉 orientation as an example, I{sub 1}, one of the halogen atoms, differs from the other iodine atoms (I{sub 2} and I{sub 3}) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I{sub 1} atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I{sub 1} atom, leading to more localized charge density around the I{sub 1} atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb-Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction.

  10. Spatially resolved charge-state and current-density distributions at the extraction of an electron cyclotron resonance ion source

    SciTech Connect

    Panitzsch, Lauri; Peleikis, Thies; Stalder, Michael; Wimmer-Schweingruber, Robert F.

    2011-09-15

    In this paper we present our measurements of charge-state and current-density distributions performed in very close vicinity (15 mm) of the extraction of our hexapole geometry electron cyclotron resonance ion source. We achieved a relatively high spatial resolution reducing the aperture of our 3D-movable extraction (puller) electrode to a diameter of only 0.5 mm. Thus, we are able to limit the source of the extracted ion beam to a very small region of the plasma electrode's hole (O = 4 mm) and therefore to a very small region of the neutral plasma sheath. The information about the charge-state distribution and the current density in the plane of the plasma electrode at each particular position is conserved in the ion beam. We determined the total current density distribution at a fixed coaxial distance of only 15 mm to the plasma electrode by remotely moving the small-aperture puller electrode which contained a dedicated Faraday cup (FC) across the aperture of the plasma electrode. In a second measurement we removed the FC and recorded m/q-spectra for the different positions using a sector magnet. From our results we can deduce that different ion charge-states can be grouped into bloated triangles of different sizes and same orientation at the extraction with the current density peaking at centre. This confirms observations from other groups based on simulations and emittance measurements. We present our measurements in detail and discuss possible systematic errors.

  11. Charged group surface accessibility determines micelleplexes formation and cellular interaction

    NASA Astrophysics Data System (ADS)

    Zhang, Yu; Liu, Yang; Sen, Soumyo; Král, Petr; Gemeinhart, Richard A.

    2015-04-01

    Micelleplexes are a class of nucleic acid carriers that have gained acceptance due to their size, stability, and ability to synergistically carry small molecules. MicroRNAs (miRNAs) are small non-coding RNA gene regulator that is consists of 19-22 nucleotides. Altered expression of miRNAs plays an important role in many human diseases. Using a model 22-nucleotide miRNA sequence, we investigated the interaction between charged groups on the micelle surface and miRNA. The model micelle system was formed from methoxy-poly(ethylene glycol)-b-poly(lactide) (mPEG-PLA) mixed with methoxy-poly(ethylene glycol)-b-poly(lactide)-b-oligoarginine (mPEG-PLA-Rx, x = 8 or 15). Surface properties of the micelles were varied by controlling the oligoarginine block length and conjugation density. Micelles were observed to have a core-shell conformation in the aqueous environment where the PLA block constituted the hydrophobic core, mPEG and oligoarginine formed a hydrophilic corona. Significantly different thermodynamic behaviors were observed during the interaction of single stranded miRNA with micelles of different surface properties, and the resulting micelleplexes mediated substantial cellular association. Depending upon the oligoarginine length and density, micelles exhibited miRNA loading capacity directly related to the presentation of charged groups on the surface. The effect of charged group accessibility of cationic micelle on micelleplex properties provides guidance on future miRNA delivery system design.Micelleplexes are a class of nucleic acid carriers that have gained acceptance due to their size, stability, and ability to synergistically carry small molecules. MicroRNAs (miRNAs) are small non-coding RNA gene regulator that is consists of 19-22 nucleotides. Altered expression of miRNAs plays an important role in many human diseases. Using a model 22-nucleotide miRNA sequence, we investigated the interaction between charged groups on the micelle surface and miRNA. The

  12. 42 CFR 405.509 - Determining the inflation-indexed charge.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 42 Public Health 2 2011-10-01 2011-10-01 false Determining the inflation-indexed charge. 405.509... Reasonable Charges § 405.509 Determining the inflation-indexed charge. (a) Definition. For purposes of this section, inflation-indexed charge means the lowest of the fee screens used to determine reasonable...

  13. Finite temperature fermion condensate, charge and current densities in a (2+1)-dimensional conical space

    NASA Astrophysics Data System (ADS)

    Bellucci, S.; Bezerra de Mello, E. R.; Bragança, E.; Saharian, A. A.

    2016-06-01

    We evaluate the fermion condensate and the expectation values of the charge and current densities for a massive fermionic field in (2+1)-dimensional conical spacetime with a magnetic flux located at the cone apex. The consideration is done for both irreducible representations of the Clifford algebra. The expectation values are decomposed into the vacuum expectation values and contributions coming from particles and antiparticles. All these contributions are periodic functions of the magnetic flux with the period equal to the flux quantum. Related to the non-invariance of the model under the parity and time-reversal transformations, the fermion condensate and the charge density have indefinite parity with respect to the change of the signs of the magnetic flux and chemical potential. The expectation value of the radial current density vanishes. The azimuthal current density is the same for both the irreducible representations of the Clifford algebra. It is an odd function of the magnetic flux and an even function of the chemical potential. The behavior of the expectation values in various asymptotic regions of the parameters are discussed in detail. In particular, we show that for points near the cone apex the vacuum parts dominate. For a massless field with zero chemical potential the fermion condensate and charge density vanish. Simple expressions are derived for the part in the total charge induced by the planar angle deficit and magnetic flux. Combining the results for separate irreducible representations, we also consider the fermion condensate, charge and current densities in parity and time-reversal symmetric models. Possible applications to graphitic nanocones are discussed.

  14. Dust charging and density conditions deduced from observations of PMWE modulated by artificial electron heating

    NASA Astrophysics Data System (ADS)

    Havnes, O.; La Hoz, C.; Rietveld, M. T.; Kassa, M.; Baroni, G.; Biebricher, A.

    2011-12-01

    We present an analysis of relatively strong Polar Mesospheric Winter Echoes (PMWE) under artificial electron heating that changes the PMWE intensity. A major purpose is to find reliable estimates of the relaxation time of the heater modified PMWE to their undisturbed state during the heater switch-off phase; the implications regarding charge/discharge mechanisms; and to exploit the diagnostic potential of artificial electron heating. The relaxation time is between 60 to 70 s for the regions with strong PMWE layers and substantial electron heating. This short relaxation time, related to the variation of charges on the nanometer dust which most likely is present in PMWE, rules out ion attachment as the mechanism to bring the dust charges to their equilibrium state. Neutral winds, sweeping the heated electrons out of the radar beam, are unlikely to be the cause of the observed relaxation, since this requires winds of around 100 m s-1. The most probable cause is photo detachment by which negatively charged dust can lose excess electrons by photon absorption with energies less than the dust material's work function. By comparing the observed heating with heating model profiles, the electron density at 65 km height must have been of the order of 3 × 109 m-3. This agrees with PMWE occurring mainly during disturbed conditions with high electron densities. Our results also indicate that in the strongest PMWE layers, electron bite-outs exist consistent with the role of charged dust particles in the mechanism of PMWE and implying larger dust densities.

  15. Rigorous surface charge method for determining electrostatic interaction energies in biomolecular systems

    NASA Astrophysics Data System (ADS)

    Doerr, T. P.; Obolensky, O. I.; Ogurtsov, A. Y.; Yu, Yi-Kuo

    2014-03-01

    Classical electrostatics plays a crucial role in bimolecular systems, dominating the interactions that determine the formation and dissolution of complexes responsible for the operation of cells. For systems that can be modeled as a set of piecewise-constant dielectric bodies, surface charge methods are usually preferable in both analytical and numerical contexts. We present a numerical implementation of a surface charge method previously used in analytical contexts. The method is applied to a realistic model of trypsin, an important protein involved in digesting other proteins, and one of its inhibitors, benzamidine. The classical calculations are complemented by density function theory calculations at short separations for which the classical model is inappropriate. We find that the surface charge method correctly distinguishes between correct and incorrect docking sites. This research was supported by the Intramural Research Program of the NIH, National Library of Medicine.

  16. Fabrication of surface-channel charge-coupled devices with ultralow density of interface states

    NASA Astrophysics Data System (ADS)

    Saks, Nelson S.

    1982-10-01

    Surface-channel charge-coupled devices (CCD's) have been fabricated with ultralow density of (fast) interface states in the range 1-3×108/cm2 eV. This low interface state density is achieved by hydrogen implantation into the metal-nitride-oxide-silicon (MNOS) insulator structure of the CCD as the final fabrication step after aluminum interconnect metallization. The CCD's are shown to have excellent operating characteristics including high transfer efficiency (˜0.99995 without bias charge), low dark current (0.25-0.50 nA/cm2 at 20°C), and high signal charge capacity (1.55×1012 e/cm2 for 10-V clock swing).

  17. Conformations of polyelectrolyte macromolecules with different charge density in solutions of different ionic strengths

    NASA Astrophysics Data System (ADS)

    Dommes, O. A.; Okatova, O. V.; Pavlov, G. M.

    2016-11-01

    Studies of charged polymer chains are interesting in both fundamental and applied aspects. Especially, polyelectrolytes attract huge attention of researchers due to their ability to form interpolymer complexes with synthetic and biopolymers. The study was carried out on the fractions of hydrophilic copolymers of N-methyl-N-vinyl acetamide and N-methyl-N-vinyl amine hydrochloride of different degrees of polymerization and of different charge density using methods of molecular hydrodynamics. Hydrodynamic and conformational characteristics as well as molar masses of isolated molecules were estimated. In addition, the intrinsic viscosity of fractions was studied at the extreme ionic strengths - in distilled water (∼10-6M) and in 6M NaCl. Scaling relations for intrinsic viscosity, sedimentation and translational diffusion coefficients with molar mass were obtained. Conformational behavior of macromolecules with different linear charge density was compared.

  18. Tuning nucleation density of metal island with charge doping of graphene substrate

    SciTech Connect

    Ming, Wenmei; Liu, Feng

    2014-08-18

    We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in Fe-deposition on graphene substrate as an example. It was found that hole-doping can noticeably increase both Fe-adatom diffusion barrier and Fe inter-adatom repulsion energy occurring at intermediate separation, whereas electron-doping can decrease Fe-adatom diffusion barrier but only slightly modify inter-adatom repulsion energy. Further kinetic Monte Carlo simulation showed that the nucleation island number density can be increased up to six times larger under hole-doping and can be decreased down to ten times smaller under electron doping than that without doping. Our findings indicate a route to tailor the growth morphology of magnetic metal nanostructure for spintronics and plasmonic applications via surface charge doping.

  19. Modeling noncovalent radical-molecule interactions using conventional density-functional theory: beware erroneous charge transfer.

    PubMed

    Johnson, Erin R; Salamone, Michela; Bietti, Massimo; DiLabio, Gino A

    2013-02-07

    Conventional density-functional theory (DFT) has the potential to overbind radical-molecule complexes because of erroneous charge transfer. We examined this behavior by exploring the ability of various DFT approximations to predict fractional charge transfer and by quantifying the overbinding in a series of complexes. It is demonstrated that too much charge is transferred from molecules to radicals when the radical singly unoccupied molecular orbitals are predicted to be erroneously too low in energy relative to the molecule highest occupied molecular orbitals, leading to excessive Coulombic attraction. In this respect, DFT methods formulated with little or no Hartree-Fock exchange perform most poorly. The present results illustrate that the charge-transfer problem is much broader than may have been previously expected and is not limited to conventional (i.e., molecule-molecule) donor-acceptor complexes.

  20. Determination of nuclear level densities from experimental information

    SciTech Connect

    Cole, B.J. ); Davidson, N.J. , P.O. Box 88, Manchester M60 1QD ); Miller, H.G. )

    1994-10-01

    A novel information theory based method for determining the density of states from prior information is presented. The energy dependence of the density of states is determined from the observed number of states per energy interval, and model calculations suggest that the method is sufficiently reliable to calculate the thermal properties of nuclei over a reasonable temperature range.

  1. Density of states determination in organic donor-acceptor blend layers enabled by molecular doping

    NASA Astrophysics Data System (ADS)

    Fischer, Janine; Ray, Debdutta; Kleemann, Hans; Pahner, Paul; Schwarze, Martin; Koerner, Christian; Vandewal, Koen; Leo, Karl

    2015-06-01

    Charge carrier transport is a key parameter determining the efficiency of organic solar cells, and is closely related to the density of free and trapped states. For trap characterization, impedance spectroscopy is a suitable, non-invasive method, applicable to complete organic semiconductor devices. In order to contribute to the capacitive signal, the traps must be filled with charge carriers. Typically, trap filling is achieved by illuminating the device or by injecting charge carriers through application of a forward bias voltage. However, in both cases, the exact number of charge carriers in the device is not known and depends strongly on the measurement conditions. Here, hole trap states of the model blend layer ZnPc:C60 are filled by weak p-doping, enabling trap characterization in a blend layer at a controlled hole density. We evaluate impedance spectra at different temperatures in order to determine the density of occupied states (DOOS) directly from the capacitance-frequency spectra by assuming a simple energy diagram. The reconstructed DOOS distribution is analyzed at different doping concentrations and device thicknesses and compared to thermally stimulated current measurements performed on the same devices. In both methods, a pronounced Gaussian peak at about 0.4 eV below the transport level is found as well as deep, exponential tail states, providing a deeper insight into the density of states distribution of this donor-acceptor blend layer. Additionally, the effect of doping-induced trap filling on the solar cell characteristics is studied in these devices.

  2. Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

    DOE PAGES

    Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

    2016-04-08

    Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

  3. Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

    SciTech Connect

    Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

    2016-04-08

    Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depth and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.

  4. Nanoscale friction: kinetic friction of magnetic flux quanta and charge density waves.

    PubMed

    Maeda, A; Inoue, Y; Kitano, H; Savel'ev, Sergey; Okayasu, S; Tsukada, I; Nori, Franco

    2005-02-25

    In analogy with the standard macroscopic friction, here we present a comparative study of the friction force felt by moving vortices in superconductors and charge density waves. Using experiments and a model for this data, our observations (1) provide a link between friction at the micro- and macroscopic scales, (2) explain the roundness of the static-kinetic friction transition in terms of thermal fluctuations, particle interactions, and system size (critical-phenomena view), and (3) explain the crossing of the kinetic friction F(k) versus velocity V for our pristine (high density of very weak defects) and our irradiated samples (with lower density of deeper pinning defects).

  5. First Determination of the Weak Charge of the Proton

    NASA Astrophysics Data System (ADS)

    Androic, D.; Armstrong, D. S.; Asaturyan, A.; Averett, T.; Balewski, J.; Beaufait, J.; Beminiwattha, R. S.; Benesch, J.; Benmokhtar, F.; Birchall, J.; Carlini, R. D.; Cates, G. D.; Cornejo, J. C.; Covrig, S.; Dalton, M. M.; Davis, C. A.; Deconinck, W.; Diefenbach, J.; Dowd, J. F.; Dunne, J. A.; Dutta, D.; Duvall, W. S.; Elaasar, M.; Falk, W. R.; Finn, J. M.; Forest, T.; Gaskell, D.; Gericke, M. T. W.; Grames, J.; Gray, V. M.; Grimm, K.; Guo, F.; Hoskins, J. R.; Johnston, K.; Jones, D.; Jones, M.; Jones, R.; Kargiantoulakis, M.; King, P. M.; Korkmaz, E.; Kowalski, S.; Leacock, J.; Leckey, J.; Lee, A. R.; Lee, J. H.; Lee, L.; MacEwan, S.; Mack, D.; Magee, J. A.; Mahurin, R.; Mammei, J.; Martin, J. W.; McHugh, M. J.; Meekins, D.; Mei, J.; Michaels, R.; Micherdzinska, A.; Mkrtchyan, A.; Mkrtchyan, H.; Morgan, N.; Myers, K. E.; Narayan, A.; Ndukum, L. Z.; Nelyubin, V.; Nuruzzaman; van Oers, W. T. H.; Opper, A. K.; Page, S. A.; Pan, J.; Paschke, K. D.; Phillips, S. K.; Pitt, M. L.; Poelker, M.; Rajotte, J. F.; Ramsay, W. D.; Roche, J.; Sawatzky, B.; Seva, T.; Shabestari, M. H.; Silwal, R.; Simicevic, N.; Smith, G. R.; Solvignon, P.; Spayde, D. T.; Subedi, A.; Subedi, R.; Suleiman, R.; Tadevosyan, V.; Tobias, W. A.; Tvaskis, V.; Waidyawansa, B.; Wang, P.; Wells, S. P.; Wood, S. A.; Yang, S.; Young, R. D.; Zhamkochyan, S.

    2013-10-01

    The Qweak experiment has measured the parity-violating asymmetry in e→p elastic scattering at Q2=0.025(GeV/c)2, employing 145μA of 89% longitudinally polarized electrons on a 34.4 cm long liquid hydrogen target at Jefferson Lab. The results of the experiment’s commissioning run, constituting approximately 4% of the data collected in the experiment, are reported here. From these initial results, the measured asymmetry is Aep=-279±35 (stat) ±31 (syst) ppb, which is the smallest and most precise asymmetry ever measured in e→p scattering. The small Q2 of this experiment has made possible the first determination of the weak charge of the proton QWp by incorporating earlier parity-violating electron scattering (PVES) data at higher Q2 to constrain hadronic corrections. The value of QWp obtained in this way is QWp(PVES)=0.064±0.012, which is in good agreement with the standard model prediction of QWp(SM)=0.0710±0.0007. When this result is further combined with the Cs atomic parity violation (APV) measurement, significant constraints on the weak charges of the up and down quarks can also be extracted. That PVES+APV analysis reveals the neutron’s weak charge to be QWn(PVES+APV)=-0.975±0.010.

  6. First determination of the weak charge of the proton.

    PubMed

    Androic, D; Armstrong, D S; Asaturyan, A; Averett, T; Balewski, J; Beaufait, J; Beminiwattha, R S; Benesch, J; Benmokhtar, F; Birchall, J; Carlini, R D; Cates, G D; Cornejo, J C; Covrig, S; Dalton, M M; Davis, C A; Deconinck, W; Diefenbach, J; Dowd, J F; Dunne, J A; Dutta, D; Duvall, W S; Elaasar, M; Falk, W R; Finn, J M; Forest, T; Gaskell, D; Gericke, M T W; Grames, J; Gray, V M; Grimm, K; Guo, F; Hoskins, J R; Johnston, K; Jones, D; Jones, M; Jones, R; Kargiantoulakis, M; King, P M; Korkmaz, E; Kowalski, S; Leacock, J; Leckey, J; Lee, A R; Lee, J H; Lee, L; MacEwan, S; Mack, D; Magee, J A; Mahurin, R; Mammei, J; Martin, J W; McHugh, M J; Meekins, D; Mei, J; Michaels, R; Micherdzinska, A; Mkrtchyan, A; Mkrtchyan, H; Morgan, N; Myers, K E; Narayan, A; Ndukum, L Z; Nelyubin, V; Nuruzzaman; van Oers, W T H; Opper, A K; Page, S A; Pan, J; Paschke, K D; Phillips, S K; Pitt, M L; Poelker, M; Rajotte, J F; Ramsay, W D; Roche, J; Sawatzky, B; Seva, T; Shabestari, M H; Silwal, R; Simicevic, N; Smith, G R; Solvignon, P; Spayde, D T; Subedi, A; Subedi, R; Suleiman, R; Tadevosyan, V; Tobias, W A; Tvaskis, V; Waidyawansa, B; Wang, P; Wells, S P; Wood, S A; Yang, S; Young, R D; Zhamkochyan, S

    2013-10-04

    The Q(weak) experiment has measured the parity-violating asymmetry in ep elastic scattering at Q(2)=0.025(GeV/c)(2), employing 145 μA of 89% longitudinally polarized electrons on a 34.4 cm long liquid hydrogen target at Jefferson Lab. The results of the experiment's commissioning run, constituting approximately 4% of the data collected in the experiment, are reported here. From these initial results, the measured asymmetry is A(ep)=-279±35 (stat) ± 31 (syst) ppb, which is the smallest and most precise asymmetry ever measured in ep scattering. The small Q(2) of this experiment has made possible the first determination of the weak charge of the proton Q(W)(p) by incorporating earlier parity-violating electron scattering (PVES) data at higher Q(2) to constrain hadronic corrections. The value of Q(W)(p) obtained in this way is Q(W)(p)(PVES)=0.064±0.012, which is in good agreement with the standard model prediction of Q(W)(p)(SM)=0.0710±0.0007. When this result is further combined with the Cs atomic parity violation (APV) measurement, significant constraints on the weak charges of the up and down quarks can also be extracted. That PVES+APV analysis reveals the neutron's weak charge to be Q(W)(n)(PVES+APV)=-0.975±0.010.

  7. Determining Charged Particle Flux Direction in MSL/RAD

    NASA Astrophysics Data System (ADS)

    Appel, J. K.; Kohler, J.; Guo, J.; Ehresmann, B.; Zeitlin, C. J.; Wimmer-Schweingruber, R. F.; Hassler, D.; Rafkin, S. C.; Boehm, E.; Böttcher, S. I.; Martin-Garcia, C.; Brinza, D. E.; Weigle, E.; Lohf, H.; Burmeister, S.; Reitz, G.; Matthiae, D.; Posner, A.; Martín-Torres, J.; Zorzano, M. P.

    2014-12-01

    The Radiation Assessment Detector (RAD) is an instrument onboard the Mars Science Laboratory (MSL) rover Curiosity, currently characterizing the radiation environment on the surface of Mars. The radiation entering the instrument from above consists mostly of Galactic Cosmic Rays (GCRs) modulated by the Martian atmosphere. From below, the instrument is exposed to secondary radiation produced by the interactions of the GCR with the soil. This secondary radiation gets further modulated going through the rover body before entering RAD. We developed a method of determining the direction of the charged particles measured by RAD. This method also extends the energy range possible for measurements with RAD beyond the intruments design limit. Using a combination of GEANT4 and Planetocosmics simulations, we reconstructed the expected charged particle spectra and intensities for upward and downward directed radiation which can be compared with observations. With the developed method, we are able to, for the first time, measure the upward charged particle flux with RAD both during the cruise phase and the surface science phase. Comparing the results of the simulations with the instrument data sets enables us to evaluate the simulation tools used to predict the Martian radiation envronment.

  8. Kaon Transverse Charge Density from Space- and Time-like Data

    NASA Astrophysics Data System (ADS)

    Mecholsky, Nicholas; Meija-Ott, Johann; Carmignotto, Marco; Horn, Tanja; Miller, Gerald; Pegg, Ian; Resca, Lorenzo

    2017-01-01

    Measurements of electromagnetic form factors play an important role in our understanding of the structure and interactions of hadrons based on the principles of QCD. Transverse charge densities provide a framework for the interpretation of these form factors in terms of the physical charge and magnetization densities. They are obtained as two-dimensional Fourier transforms of the elastic form factors and describe the distribution of charge and magnetization in the plane transverse to the propagation direction of a fast moving nucleon. They are related to the Generalized Parton distributions (GPDs), which are expected to provide a universal (process-independent) description of the nucleon. The simplest hadronic system that also includes a heavier strange quark is the kaon, whose valence structure is a bound state of a quark and an antiquark. Its elastic electromagnetic structure is parameterized by a single form factor. Recent calculations suggest that strange quarks play a large role in, e.g., the shape of the parton distribution amplitude, making studies of the kaon's internal structure of the kaon even more important. I will present the first extraction of the kaon transverse charge density from timelike and spacelike data including new data at high center of mass energies. NSF Grant PHY-1306227, PHY-1306418; USDOE Grant DE-FG02-97ER-41014; Vitreous State Laboratory.

  9. Determination of the true density of pulverized coal samples

    USGS Publications Warehouse

    Stanton, R.W.

    1982-01-01

    A method using the gas-comparison pycnometer with helium gas as the penetrating medium measures precisely the true volume of a pulverized coal sample. The true density of a solid is calculated as the true unit volume of the solid exclusive of its pore space which is divided into the weight of the sample. The method is similar to that used to determine the density of refractory materials but the procedure is modified to yield precise density determinations of coal samples. These modifications diminish effects of trapped moisture and gases on the volume measurement. The helium gas-comparison pycnometer method is rapid, reliable, precise, and requires minimal analytical equipment and sample preparation, and also is non-destructive to the coal sample. Using this method, densities can be determined on coal samples of subbituminous to low-volatile bituminous rank and perhaps also on samples of lignite. The density of anthracite samples has not been determined by this method.

  10. The generalization of charged AdS black hole specific volume and number density

    NASA Astrophysics Data System (ADS)

    Wang, Zi-Liang; He, Miao; Fang, Chao; Sun, Dao-Quan; Deng, Jian-Bo

    2017-04-01

    In this paper, by proposing a generalized specific volume, we restudy the P- V criticality of charged AdS black holes in the extended phase space. The results show that most of the previous conclusions can be generalized without change, but the ratio {\\tilde{ρ }}_c should be 3 {\\tilde{α }}/16 in general case. Further research on the thermodynamical phase transition of black hole leads us to a natural interpretation of our assumption, and more black hole properties can be generalized. Finally, we study the number density for charged AdS black hole in higher dimensions, the results show the necessity of our assumption.

  11. Cholesterol improves the transfection efficiency of lipoplexes by increasing the effective membrane charge density

    NASA Astrophysics Data System (ADS)

    Safinya, Cyrus R.; Zidovska, Alexandra; Evans, Heather M.; Ewert, Kai K.

    2008-03-01

    Motivated by its important role in lipid-mediated gene delivery, we have studied the effect of cholesterol on the transfection efficiency (TE) of lamellar, cationic lipid-DNA (CL-DNA) complexes. A successful in vivo liposome mixture seems to require cholesterol. Recent work in our group has identified the membrane charge density (σ) as a universal parameter for TE of lamellar, DOPC containing CL-DNA complexes (A.J. Lin et al, Biophys. J., 2003, K. Ewert et al, J. Med. Chem., 2002, A. Ahmad et al., J. Gene Med., 2005), with TE following a universal bell-shaped curve as a function of σ. Theoretical calculations considering the headgroup area of cholesterol and thus necessarily counting for an increase in σ, when DOPC is replaced by cholesterol, show that TE strongly deviates from the TE universal curve. However, experimental determination of σ via X-ray diffraction shows full agreement with the TE universal curve demonstrating that the real σ is higher as predicted, therefore the effective headgroup area of cholesterol is lower as expected by theory, suggesting that cholesterol is inserted deep into lipid bilayer partially hidden by the neighboring lipids. Funding provided by NIH GM-59288 and NSF DMR-0503347.

  12. Transition from Fowler-Nordheim field emission to space charge limited current density

    NASA Astrophysics Data System (ADS)

    Feng, Y.; Verboncoeur, J. P.

    2006-07-01

    The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement β >10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response.

  13. Transition from Fowler-Nordheim field emission to space charge limited current density

    SciTech Connect

    Feng, Y.; Verboncoeur, J. P.

    2006-07-15

    The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement {beta}>10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response.

  14. Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond.

    PubMed

    Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian

    2014-04-01

    The experimental charge-density distribution in 2-methyl-1,3-cyclopentanedione in the crystal state was analyzed by synchrotron X-ray diffraction data collection at 0.33 Å resolution. The molecule in the crystal is in the enol form. The experimental electron density was refined using the Hansen-Coppens multipolar model and an alternative modeling, based on spherical atoms and additional charges on the covalent bonds and electron lone-pair sites. The crystallographic refinements, charge-density distributions, molecular electrostatic potentials, dipole moments and intermolecular interaction energies obtained from the different charge-density models were compared. The experimental results are also compared with the theoretical charge densities using theoretical structure factors obtained from periodic quantum calculations at the B3LYP/6-31G** level. A strong intermolecular O-H···O hydrogen bond connects molecules along the [001] direction. The deformation density maps show the resonance within the O=C-C=C-OH fragment and merged lone pair lobes on the hydroxyl O atom. This resonance is further confirmed by the analysis of charges and topology of the electron density.

  15. X-ray derived experimental charge density distribution in GaF3 and VF3 solid systems

    NASA Astrophysics Data System (ADS)

    Sujatha, K.; Israel, S.; Anzline, C.; Niranjana Devi, R.; Sheeba, R. A. J. R.

    2016-09-01

    The electronic structure and bonding features of metal and transition metal fluorides in low oxidation states, GaF3 and VF3, have been studied from precise single crystal X-ray diffraction data using multipole and maximum entropy methods. The topology of the charge density is analyzed and the (3,-1) bond critical points are determined. Existences of ionic nature of bonding in low valent fluorine compounds are clearly evident. The spherical core of metal atom and aspherical or twisted core of transition metal atom reveal the fact that GaF3 is much more rigid than VF3. Aspherical cores of the polarized ligand atoms are also visible in the two-dimensional density distribution pictures. The true valence charge density surfaces with encapsulating the atomic basins maps are elucidated. An elongated saddle with mid-bond density of 0.6191 e/Å3, observed in the compound VF3, shows that its lattice is less rigid and has more ionic character than GaF3.

  16. Charged-Particle Pseudorapidity Density Distributions from Au+Au Collisions at

    SciTech Connect

    Back, B. B.; Baker, M. D.; Barton, D. S.; Betts, R. R.; Bindel, R.; Budzanowski, A.; Busza, W.; Carroll, A.; Decowski, M. P.; Garcia, E.

    2001-09-03

    The charged-particle pseudorapidity density dN{sub ch}/d{eta} has been measured for Au+Au collisions at s{sub NN}=130 GeV at RHIC, using the PHOBOS apparatus. The total number of charged particles produced for the 3% most-central Au+Au collisions for |{eta}|{<=}5.4 is found to be 4200{+-}470 . The evolution of dN{sub ch}/d{eta} with centrality is discussed, and compared to model calculations and to data from proton-induced collisions. The data show an enhancement in charged-particle production at midrapidity, while in the fragmentation regions, the results are consistent with expectations from pp and pA scattering.

  17. A Quick Method for Determining the Density of Single Crystals.

    ERIC Educational Resources Information Center

    Roman, Pascual; Gutierrez-Zorrilla, Juan M.

    1985-01-01

    Shows how the Archimedes method is used to determine the density of a single crystal of ammonium oxalate monohydrate. Also shows how to calculate the density of other chemicals when they are available as single crystals. Experimental procedures and materials needed are included. (JN)

  18. Understanding the conformational flexibility and electrostatic properties of curcumin in the active site of rhAChE via molecular docking, molecular dynamics, and charge density analysis.

    PubMed

    Saravanan, Kandasamy; Kalaiarasi, Chinnasamy; Kumaradhas, Poomani

    2017-01-04

    Acetylcholinesterase (AChE) is an important enzyme responsible for Alzheimer's disease, as per report, keto-enol form of curcumin inhibits this enzyme. The present study aims to understand the binding mechanism of keto-enol curcumin with the recombinant human Acetylcholinesterase (rhAChE) from its conformational flexibility, intermolecular interactions, charge density distribution, and the electrostatic properties at the active site of rhAChE. To accomplish this, a molecular docking analysis of curcumin with the rhAChE was performed, which gives the structure and conformation of curcumin in the active site of rhAChE. Further, the charge density distribution and the electrostatic properties of curcumin molecule (lifted from the active site of rhAChE) were determined from the high level density functional theory (DFT) calculations coupled with the charge density analysis. On the other hand, the curcumin molecule was optimized (gas phase) using DFT method and further, the structure and charge density analysis were also carried out. On comparing the conformation, charge density distribution and the electrostatic potential of the active site form of curcumin with the corresponding gas phase form reveals that the above said properties are significantly altered when curcumin is present in the active site of rhAChE. The conformational stability and the interaction of curcumin in the active site are also studied using molecular dynamics simulation, which shows a large variation in the conformational geometry of curcumin as well as the intermolecular interactions.

  19. Generation of localized magnetic moments in the charge-density-wave state

    NASA Astrophysics Data System (ADS)

    Akzyanov, Ramil S.; Rozhkov, Alexander V.

    2015-08-01

    We propose a mechanism explaining the generation of localized magnetic moments in charge-density-wave compounds. Our model Hamiltonian describes an Anderson impurity placed in a host material exhibiting the charge-density wave. There is a region of the model's parameter space, where even weak Coulomb repulsion on the impurity site is able to localize the magnetic moment on the impurity. The phase diagram of a single impurity at T = 0 is mapped. To establish the connection with experiment, the thermodynamic properties of a random impurity ensemble is studied. Magnetic susceptibility of the ensemble diverges at low temperature; heat capacity as a function of the magnetic field demonstrates pronounced low field peak. Both features are consistent with experiments on orthorhombic TaS3 and blue bronze.

  20. Charge density waves in the graphene sheets of the superconductor CaC(6).

    PubMed

    Rahnejat, K C; Howard, C A; Shuttleworth, N E; Schofield, S R; Iwaya, K; Hirjibehedin, C F; Renner, Ch; Aeppli, G; Ellerby, M

    2011-11-29

    Graphitic systems have an electronic structure that can be readily manipulated through electrostatic or chemical doping, resulting in a rich variety of electronic ground states. Here we report the first observation and characterization of electronic stripes in the highly electron-doped graphitic superconductor, CaC(6), by scanning tunnelling microscopy and spectroscopy. The stripes correspond to a charge density wave with a period three times that of the Ca superlattice. Although the positions of the Ca intercalants are modulated, no displacements of the carbon lattice are detected, indicating that the graphene sheets host the ideal charge density wave. This provides an exceptionally simple material-graphene-as a starting point for understanding the relation between stripes and superconductivity. Furthermore, our experiments suggest a strategy to search for superconductivity in graphene, namely in the vicinity of striped 'Wigner crystal' phases, where some of the electrons crystallize to form a superlattice.

  1. Anharmonic suppression of charge density waves in 2H-NbS2

    NASA Astrophysics Data System (ADS)

    Leroux, M.; Le Tacon, M.; Calandra, M.; Cario, L.; Méasson, M.-A.; Diener, P.; Borrissenko, E.; Bosak, A.; Rodière, P.

    2012-10-01

    The temperature dependence of the phonon spectrum in the superconducting transition-metal dichalcogenide 2H-NbS2 is measured by diffuse and inelastic x-ray scattering. A deep, wide, and strongly temperature-dependent softening of the two lowest-energy longitudinal phonon bands appears along the ΓM symmetry line in reciprocal space. In sharp contrast to the isoelectronic compound 2H-NbSe2, the soft phonons energies are finite, even at very low temperature, and no charge density wave instability occurs, in disagreement with harmonic ab initio calculations. We show that 2H-NbS2 is at the verge of the charge density wave transition and its occurrence is only suppressed by the large anharmonic effects. Moreover, the anharmonicity and the electron phonon coupling both show a strong in-plane anisotropy.

  2. Formation of the space charge region in diffusion p- n junctions under high-density current interruption

    NASA Astrophysics Data System (ADS)

    Grekhov, I. V.; Kyuregyan, A. S.

    2005-07-01

    The recovery of diodes with diffusion p- n junctions in the case of high reverse current density j is analyzed. A condition for quasi-neutrality breaking in the diffusion layers with allowance for the dependence of charge carrier mobility μ on electric field strength E is obtained that is valid for a wide range of j. The problem of formation of the space charge region in a circuit with inductance L and resistance R is reduced to a system of two ordinary differential equations. Approximation of a numerical solution to this system makes it possible to derive crude analytical relationships between interrupted current density {ie88-1}, circuit parameters, diode parameters, and parameters of a forming voltage pulse (with amplitude V m and pulse rise time t p). The limiting parameters of a pulser with an inductive energy storage and current interrupter based on diffusion diodes are studied. The critical density of interrupted current {ie88-2} is determined at which the field in the space charge region near the anode reaches breakdown value E b and intense impact ionization by holes begins. The impact ionization decreases the rates of current decay and voltage increase in the space charge region. As a result, at {ie88-3}, t p starts increasing and the overvoltage factor of the pulser decreases. The value of V m corresponding to {ie88-4} is roughly given by {ie88-5}, where m is the number of diodes in the interrupter, ɛ is the permittivity of the semiconductor, {ie88-6} is the saturated drift velocity of holes, and l p is the depth of the p- n junction (diffusion depth). Theoretical predictions are confirmed by exact numerical simulation of the recovery process and qualitatively agree with the available experimental data.

  3. Interplay between charge density wave and antiferromagnetic order in GdNiC2

    NASA Astrophysics Data System (ADS)

    Hanasaki, N.; Shimomura, S.; Mikami, K.; Nogami, Y.; Nakao, H.; Onodera, H.

    2017-02-01

    The correlation between the charge density wave (CDW) and f local moments is observed in GdNiC2 by means of x-ray diffraction in a magnetic field. Various kinds of electronic states exist in the magnetic field. The intensity of the CDW peak changes in the successive transitions and the commensurate-incommensurate transition of the CDW takes place as well. The successive transitions are explained in terms of a cooperative effect of the Peierls instability and the spin Friedel oscillation, in which the antiferromagnetic order of the f local moments is coupled to the spin density wave coexisting with the CDW of the conduction electron.

  4. First Determination of the Weak Charge of the Proton

    SciTech Connect

    Androic, D.

    2013-10-01

    The Qweak experiment has measured the parity-violating asymmetry in polarized e-p elastic scattering at Q2 = 0.025(GeV/c)2, employing 145 microamps of 89% longitudinally polarized electrons on a 34.4cm long liquid hydrogen target at Jefferson Lab. The results of the experiment's commissioning run are reported here, constituting approximately 4% of the data collected in the experiment. From these initial results the measured asymmetry is Aep = -279 +- 35 (statistics) +- 31 (systematics) ppb, which is the smallest and most precise asymmetry ever measured in polarized e-p scattering. The small Q2 of this experiment has made possible the first determination of the weak charge of the proton, QpW, by incorporating earlier parity-violating electron scattering (PVES) data at higher Q2 to constrain hadronic corrections. The value of QpW obtained in this way is QnW(PVES) = 0.064 +- 0.012, in good agreement with the Standard Model prediction of QpW(SM) = 0.0710 +- 0.0007. When this result is further combined with the Cs atomic parity violation (APV) measurement, significant constraints on the weak charges of the up and down quarks can also be extracted. That PVES+APV analysis reveals the neutron's weak charge to be QnW(PVES+APV) = -0.975 +- 0.010.

  5. Gravimetric determination of densities of seamounts along the Bonin Arc

    NASA Astrophysics Data System (ADS)

    Ishihara, Takemi

    A new term "effective depth" is defined as the water depth including the nonlinear effect on a complete Bouguer correction. A least-squares method is used to determine the densities of seamounts from the linear relationship between free-air anomaly and the effective depth, which is calculated by applying a two-dimensional FFT to the bathymetric data. Densities of 19 seamounts along the Bonin Arc are determined using this least-squares method. For seven seamounts including two calderas and two islands, the densities are recalculated removing gravity effects of simple inner structures, which are inferred from the apparent density variations as functions of search radii. Generally speaking, with a track spacing less than 3 nautical miles and with a range of effective depths greater than 1 km, the densities can be determined with an accuracy of 0.05 g/cc. The determined densities have a wide range from 2.4 to nearly 3.0 g/cc. A relationship is recognized between densities of seamounts and their mean depths: the density increases with the depth and a prominent change in the rate of increase is seen at a depth of about 1 km. This is probably due to a decrease in porosity with increase in the depth. A clear pattern of densities is recognized for seamounts with mean depths of about 2 km: a density lower than 2.67 g/cc corresponds to an andesitic volcano and a density higher than 2.67 g/cc corresponds to a basaltic volcano. Two calderas are associated with high Bouguer anomalies.

  6. Electronic precursor states of the charge density wave in NbSe 3

    NASA Astrophysics Data System (ADS)

    Schäfer, J.; Rotenberg, Eli; Kevan, S. D.; Blaha, P.; Claessen, R.; Thorne, R. E.

    2002-03-01

    The electron bands of the Peierls compound NbSe3 are mapped with angle-resolved photoemission. Data of the Fermi level crossings show the nesting condition responsible for the charge density wave along the one-dimensional axis. The instability with periodicity q=0.44 Å-1 induces a remnant backfolding of the electron bands in the nominally metallic state high above the critical temperature.

  7. Correlation of scanning-tunneling-microscope image profiles and charge-density-wave amplitudes

    NASA Astrophysics Data System (ADS)

    Giambattista, B.; Johnson, A.; McNairy, W. W.; Slough, C. G.; Coleman, R. V.

    1988-08-01

    Scanning-tunneling-microscope (STM) studies of 4Hb-TaS2 and 4Hb-TaSe2 at 4.2 K show systematic correlation between the charge-density-wave (CDW) amplitude and the STM deflection. The 4Hb phases have both weak and strong CDW's in the trigonal prismatic and octahedral sandwiches, respectively. Scans on opposite faces of the same cleave allow a comparison of the STM response to the two types of CDW.

  8. New Density Estimation Methods for Charged Particle Beams With Applications to Microbunching Instability

    SciTech Connect

    Balsa Terzic, Gabriele Bassi

    2011-07-01

    In this paper we discuss representations of charge particle densities in particle-in-cell (PIC) simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2d code of Bassi, designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform (TFCT); and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into Bassi's CSR code, and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

  9. Near Gap Excitation of Collective Modes in a Charge Density Wave

    NASA Astrophysics Data System (ADS)

    Leuenberger, Dominik; Sobota, Jonathan; Yang, Shuolong; Kemper, Alexander; Giraldo, Paula; Moore, Rob; Fisher, Ian; Kirchmann, Patrick; Devereaux, Thomas; Shen, Zhi-Xun

    2015-03-01

    We present time- and angle-resolved photoemission spectroscopy (trARPES) measurements on the charge density wave system's (CDW) CeTe3. Optical excitation transiently populates the unoccupied band structure and reveals a CDW gap size of 2 Δ = 0 . 59 eV. In addition, the occupied Te- 5 p band dispersion is coherently modified by three collective modes. First, the spatial polarization of the modes is analyzed by fits of a transient model dispersion and DFT frozen phonon calculations. We thereby demonstrate how the rich information from trARPES allows identification of collective modes and their spatial polarization, which explains the mode-dependent coupling to charge order. Second, the exciting photon energy hν was gradually lowered towards 2 Δ , at constant optical excitation density. The coherent response of the amplitude mode deviates from the optical conductivity, which is dominated by direct interband transitions between the lower and upper CDW bands. The measured hν -dependence can be reproduced by a calculated joint density of states for optical transition between bands with different orbital character. This finding suggests, that the coherent response of the CDW amplitude mode is dominated by photo-doping of the charge ordering located in the Te-planes.

  10. METHOD AND APPARATUS FOR DETERMINING CHARGED PARTICLE MOTION

    DOEpatents

    Kerns, Q.A.

    1959-08-01

    An analog system for determining the motion of charged particles in three dimensional electrical fields is described. A model electrode structure is formed and potentials are applied to the electrodes to provide an analog of the field which is to be studied. To simulate charged particles within the model, conducting spheres are placed at points from which particle motion is to be traced. To free the spheres from gravitational attraction in order that they will be electrostatically accelerated through the model, the apparatus is suspended and dropped. During the pericd that the model is dropping the spheres move through the electrcde structure with a motion corresponding to that of particles in the real system. The model is photographed in the course of falling so that the instantaneous position of the spheres within the simulated field at selected times may be observed and measured. The device thus gives data of particles in the real system. The model is photographed in the course of falling so that the instantaneous position of the spheres within the simulated field at selected times may be observed and measured. The device thus gives data which frequently can otherwise be obtained only with a digital computer.

  11. Gas pycnometry for density determination of plutonium parts

    SciTech Connect

    Collins, S.; Randolph, H.W.

    1997-08-19

    The traditional method for plutonium density determination is by measuring the weight loss of the component when it is immersed in a liquid of known density, Archimedes` Principle. The most commonly used heavy liquids that are compatible for plutonium measurement are freon and monobromobenzene, but these pose serious environmental and health hazards. The contaminated liquid is also a radiological waste concern with difficult disposition. A gaseous medium would eliminate these environmental and health concerns. A collaborative research effort between the Savannah River Technology Center and Los Alamos National Laboratory was undertaken to determine the feasibility of a gaseous density measurement process for plutonium hemishells.

  12. A method of determining spectral dye densities in color films

    NASA Technical Reports Server (NTRS)

    Friederichs, G. A.; Scarpace, F. L.

    1977-01-01

    A mathematical analysis technique called characteristic vector analysis, reported by Simonds (1963), is used to determine spectral dye densities in multiemulsion film such as color or color-IR imagery. The technique involves examining a number of sets of multivariate data and determining linear transformations of these data to a smaller number of parameters which contain essentially all of the information contained in the original set of data. The steps involved in the actual procedure are outlined. It is shown that integral spectral density measurements of a large number of different color samples can be accurately reconstructed from the calculated spectral dye densities.

  13. Sequential tentacle grafting and charge modification for enhancing charge density of mono-sized beads for facilitated protein refolding and purification from inclusion bodies.

    PubMed

    Dong, Xiao-Yan; Chen, Ran; Yang, Chun-Yan; Sun, Yan

    2014-06-20

    We have previously found that addition of like-charged media in a refolding solution can greatly enhance the refolding of pure proteins by suppressing protein aggregation. Herein, negatively charged mono-sized microspheres with sulfonic groups were fabricated to explore the facilitating effect of like-charged media on the refolding of enhanced green fluorescent protein (EGFP) expressed as inclusion bodies (IBs). A sequential polymer-tentacle grafting and sulfonate modification strategy was developed to increase the charge density of mono-sized poly(glycidyl methacrylate) (pGMA) beads (2.4μm). Namely, GMA was first grafted onto the beads by grafting polymerization to form poly(GMA) tentacles on the pGMA beads, and then the epoxy groups on the tentacles were converted into sulfonic groups by modification with sodium sulfite. By this fabrication strategy, the charge density of the beads reached 793μmol/g, about 2.8 times higher than that modified without prior grafting of the pGMA beads (285μmol/g). The negatively charged beads of different charge densities were used for facilitating the refolding of like-charged EGFP from IBs. The refolding yield as well as refolding rate increased with increasing charge density. The anti-aggregation effects of urea and like-charged microspheres were synergetic. In addition, partial purification of EGFP was achieved because the ion-exchange adsorption led to 52% removal of positively charged contaminant proteins in the refolded solution. Finally, reusability of the tentacle beads was demonstrated by repetitive EGFP refolding and recovery cycles.

  14. Testing the Concept of Hypervalency: Charge Density Analysis of K[subscript 2]SO[subscript 4

    SciTech Connect

    Schmøkel, Mette S.; Cenedese, Simone; Overgaard, Jacob; Jørgensen, Mads R.V.; Chen, Yu-Sheng; Gatti, Carlo; Stalke, Dietmar; Iversen, Bo B.

    2012-10-25

    One of the most basic concepts in chemical bonding theory is the octet rule, which was introduced by Lewis in 1916, but later challenged by Pauling to explain the bonding of third-row elements. In the third row, the central atom was assumed to exceed the octet by employing d orbitals in double bonding leading to hypervalency. Ever since, polyoxoanions such as SO{sub 4}{sup 2-}, PO{sub 4}{sup 3-}, and ClO{sub 4}{sup -} have been paradigmatic examples for the concept of hypervalency in which the double bonds resonate among the oxygen atoms. Here, we examine S-O bonding by investigating the charge density of the sulfate group, SO{sub 4}{sup 2-}, within a crystalline environment based both on experimental and theoretical methods. K{sub 2}SO{sup 4} is a high symmetry inorganic solid, where the crystals are strongly affected by extinction effects. Therefore, high quality, very low temperature single crystal X-ray diffraction data were collected using a small crystal (30 {micro}m) and a high-energy (30 keV) synchrotron beam. The experimental charge density was determined by multipole modeling, whereas a theoretical density was obtained from periodic ab initio DFT calculations. The chemical bonding was jointly analyzed within the framework of the Quantum Theory of Atoms In Molecules only using quantities derived from an experimental observable (the charge density). The combined evidence suggests a bonding situation where the S-O interactions can be characterized as highly polarized, covalent bonds, with the 'single bond' description significantly prevailing over the 'double bond' picture. Thus, the study rules out the hypervalent description of the sulfur atom in the sulfate group.

  15. Determining density of maize canopy. 1: Digitized photography

    NASA Technical Reports Server (NTRS)

    Stoner, E. R.; Baumgardner, M. F.; Swain, P. H.

    1972-01-01

    The relationship between different densities of maize (Zea mays L.) canopies and the energy reflected by these canopies was studied. Field plots were laid out, representing four growth stages of maize, on a dark soil and on a very light colored surface soil. Spectral and spatial data were obtained from color and color infrared photography taken from a vertical distance of 10 m above the maize canopies. Estimates of ground cover were related to field measurements of leaf area index. Ground cover was predicted from leaf area index measurements by a second order equation. Color infrared photography proved helpful in determining the density of maize canopy on dark soils. Color photography was useful for determining canopy density on light colored soils. The near infrared dye layer is the most valuable in canopy density determinations.

  16. Symmetry breaking induced by charge density and the entropy of interacting fields

    NASA Astrophysics Data System (ADS)

    Bekenstein, Jacob D.; Guendelman, E. I.

    1987-01-01

    We study interacting complex scalar field theories with global U(1) symmetry and concave potentials. It is usually assumed that spontaneous symmetry breaking is excluded for such interaction. However, we show that degenerate ground states appear when the system is considered as a charged medium, which we take to be so large that it makes sense to speak of a uniform, finite, charge density. This of course implies that we are considering as ground states solutions that select a particular Lorentz frame. The consequent symmetry breaking is accompanied by the usual Goldstone modes. It makes topological solitons possible in 1+1 dimensions. Further, a new kind of nontopological solitons appears, again in 1+1 dimensions. These are embedded in a uniformly charged background. Unlike the Friedberg-Lee-Sirlin solitons, those studied here do not require a complicatedly shaped potential to exist. Although Derrick's theorem, which forbids higher-dimensional solitons, cannot be proved in the present context, it appears that such solitons are still forbidden in the presence of finite charge density. When the field is confined to a box, the frequency spectrum is, classically, a continuum. This is in sharp contrast to the situation for linear fields. However, semiclassical quantization, or the requirement that charge be quantized, both make the spectrum discrete. We show by general arguments that the energy spectrum (distinct from the frequency spectrum for nonlinear fields) for the interacting field in a box must have widely spaced levels. For the case of a quartic potential we compute the energy levels exactly in 1+1 dimensions, and verify this conclusion directly. The interacting scalar field thus complies in detail with the bound on specific entropy proposed by one of us earlier as applicable to all finite physical systems.

  17. Charge density wave excitations in stripe-type charge ordered Pr0.5Sr0.5MnO3 manganite

    NASA Astrophysics Data System (ADS)

    Rana, Rakesh; Rana, D. S.; Mavani, K. R.; Kawayama, I.; Murakami, H.; Tonouchi, M.

    2012-12-01

    We show that a charge-density wave mode submerged in large conductivity of the stripe-type charge-ordered (CO) crystal of Pr0.5Sr0.5MnO3 (PSMO) can be extracted by exciting selective crystallographic planes using polarized terahertz field. Low energy (1-7 meV) dynamics have been explored in the (100), (110), and (111) epitaxial films of PSMO manganite. Of (110) and (111) films representing bulk-like CO, the former exhibits a peak in the conductivity-energy spectrum with attributes of charge-density wave mode along a specific in-plane axis. On the contrary, the CO (111) and the phase-separated (100) films lack this low energy mode but exhibit a Drude-like spectral behavior in the metallic regime. These studies reveal a variety in isothermal charge dynamics originating from the anisotropic nature of the stripe charge-order.

  18. Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles

    NASA Astrophysics Data System (ADS)

    Shchekin, Alexander K.; Lebedeva, Tatiana S.

    2017-03-01

    A numerical study of size-dependent effects in the thermodynamics of a small droplet formed around a solid nanoparticle has been performed within the square-gradient density functional theory. The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account with the help of the Lennard-Jones part of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for equilibrium droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core without molecular potential, and a core with joint action of the Coulomb and molecular potentials. The appearance of stable equilibrium droplets even in the absence of the electric charge has been commented. As a next step, the capillary, disjoining pressure, and electrostatic contributions to the condensate chemical potential have been considered and compared with the predictions of classical thermodynamics in a wide range of values of the droplet and the particle equimolecular radii. With the help of the found dependence of the condensate chemical potential in droplet on the droplet size, the activation barrier for nucleation on uncharged and charged particles has been computed as a function of the vapor supersaturation. Finally, the work of droplet formation and the work of wetting the particle have been found as functions of the droplet size.

  19. Dynamical Stability Limit for the Charge Density Wave in K0.3MoO3

    NASA Astrophysics Data System (ADS)

    Mankowsky, R.; Liu, B.; Rajasekaran, S.; Liu, H. Y.; Mou, D.; Zhou, X. J.; Merlin, R.; Först, M.; Cavalleri, A.

    2017-03-01

    We study the response of the one-dimensional charge density wave in K0.3MoO3 to different types of excitation with femtosecond optical pulses. We compare direct excitation of the lattice at midinfrared frequencies with injection of quasiparticles across the low energy charge density wave gap and with charge transfer excitation in the near infrared. For all three cases, we observe a fluence threshold above which the amplitude-mode oscillation frequency is softened and the mode becomes increasingly damped. We show that all the data can be collapsed onto a universal curve in which the melting of the charge density wave occurs abruptly at a critical lattice excursion. These data highlight the existence of a universal stability limit for a charge density wave, reminiscent of the Lindemann criterion for the melting of a crystal lattice.

  20. Humic substance charge determination by titration with a flexible cationic polyelectrolyte

    NASA Astrophysics Data System (ADS)

    Tan, Wen-Feng; Norde, Willem; Koopal, Luuk K.

    2011-10-01

    The anionic charge of humic substances (HS) plays a major role in the interaction of HS with other components. Therefore, the potential of the polyelectrolyte titration technique to obtain the charge density of HS in simple 1-1 electrolyte solutions has been investigated. Titrations are carried out with an automatic titrator combined with the "Mütek particle charge detector" which allows determination of the Mütek potential and the pH as a function of the added amount of titrant which is a solution of poly-diallyldimethylammonium chloride (polyDADMAC), a cationic strong polyelectrolyte. When the Mütek potential reverses its sign the iso-electric point (IEP) of the polyDADMAC-HS complex is reached. The polyDADMAC/HS mass ratio at the IEP gives information on the HS charge density and from the pH changes in solution an estimate of the charge regulation in the HS-polyDADMAC complex can be obtained. In general, for polyDADMAC-HS complexes an increase in the dissociation of the acid groups of HS is found (charge regulation). The charge regulation decreases with increasing concentration of 1-1 background electrolyte. Cation incorporation can be neglected at 1-1 electrolyte concentrations ⩽ 1 mmol L -1 and a 1-1 stoichiometry exists between the polyDADMAC and HS charge. However, at these low salt concentrations the charge regulation is substantial. A detailed analysis of purified Aldrich humic acid (PAHA) at pH 5 and a range of KCl concentrations reveals that the anionic charge of PAHA in the complex increases at 5 mmol L -1 KCl by 30% and at 150 mmol L -1 KCl by 12%. On the other hand, increasing amounts of K + become incorporated in the complex: at 5 mmol L -1 KCl 5% and at 150 mmol L -1 KCl 24% of the PAHA charge is balanced by K +. By comparing at pH 5 the mass ratios polyDADMAC/PAHA in the complex at the IEP with the theoretical mass ratios of polyDADMAC/PAHA required to neutralize PAHA in the absence of charge regulation and K + incorporation, it is found that

  1. Picosecond charge transport in rutile at high carrier densities studied by transient terahertz spectroscopy

    NASA Astrophysics Data System (ADS)

    Zajac, V.; Němec, H.; Kužel, P.

    2016-09-01

    We study terahertz photoconductivity of a rutile single crystal between 10 and 300 K under strong photoexcitation by femtosecond pulses at 266 nm. A marked dependence of the carrier mobility on the carrier density is observed leading to highly complex transport phenomena on a picosecond time scale. We develop a general model of carrier photoconductive response in the case of time dependent inhomogeneous distribution of carrier density and mobility. This allows us to assess an important role of both electrons and holes in the response of photoexcited rutile. At low temperatures, the carrier mobility is initially reduced due to the electron-hole scattering and increases by one order of magnitude upon ambipolar diffusion of the carriers into deeper regions of the sample. At room temperature, contributions of transient hot optical phonons and/or of midinfrared polaron excitations with charge-density-dependent dielectric strength emerge in the photoconductivity spectra.

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

    PubMed

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

    2017-03-27

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

  3. Applications of scanning tunneling microscopy to the study of charge density waves

    NASA Astrophysics Data System (ADS)

    Coleman, R. V.; Drake, B.; Giambattista, B.; Johnson, A.; Hansma, P. K.; McNairy, W. W.; Slough, G.

    1988-08-01

    Scanning tunneling microscopy (STM) studies of the surfaces of transition metal di- and tri-chalcogenides have been used to detect a variety of charge-density-wave (CDW) contributions to the surface charge modulation at 77 and 4.2K. In the 1T phases of TaSe2 and TaS2 strong charge maxima are observed which correspond to the √13 a0 × √13 a0 superlattice generated by the CDWs formed as standing waves from the conduction electrons. The charge-density contours located between the charge maxima show major contributions from the detailed arrangement of surface Se or S atom. The z-deflection observed from the total surface charge-density modulation in the 1T phases is extremely large in the range 1.0 to 2.5Å. The STM scans show the same general structure for the 1T phases at both 77 and 4.2K, but variations in the z-deflection suggest some temperature dependence of the CDW amplitude. The observations are consistent with band structure considerations and the large electron transfer associated with the CDWs. In 2H-TaSe2 at 77K and in 2H-NbSe2 at 4.2K the CDWs are much weaker than in the 1T phases and contribute only small deflections to the STM scans which are mainly dominated by the atomic modulation of the surface charge-density. The linear chain compound NbSe3 has two CDW transitions, one at 144K and one at 59K. The STM scans at 77K with only one CDW present and only 20% of the Fermi surface gapped show no detectable contribution to the surface charge modulation at the CDW wavelength. The z-deflection shows a large surface modulation and resolves the three chains per surface unit cell, but the STM pattern can be matched to the expected height and charge variations of the surface Se atoms. At 4.2K the two CDWs present in NbSe3 gap approximately 80% of the Fermi surface and a modulation at the CDW wavelength of ~ 4b0 along the chain axis can be analyzed in terms of the band structure and CDW formation. Initial STM scans have also been performed at 77K on the linear

  4. Long-range charge-density-wave proximity effect at cuprate/manganate interfaces

    NASA Astrophysics Data System (ADS)

    Frano, A.; Blanco-Canosa, S.; Schierle, E.; Lu, Y.; Wu, M.; Bluschke, M.; Minola, M.; Christiani, G.; Habermeier, H. U.; Logvenov, G.; Wang, Y.; van Aken, P. A.; Benckiser, E.; Weschke, E.; Le Tacon, M.; Keimer, B.

    2016-08-01

    The interplay between charge density waves (CDWs) and high-temperature superconductivity is currently under intense investigation. Experimental research on this issue is difficult because CDW formation in bulk copper oxides is strongly influenced by random disorder, and a long-range-ordered CDW state in high magnetic fields is difficult to access with spectroscopic and diffraction probes. Here we use resonant X-ray scattering in zero magnetic field to show that interfaces with the metallic ferromagnet La2/3Ca1/3MnO3 greatly enhance CDW formation in the optimally doped high-temperature superconductor YBa2Cu3O6+δ (δ ~ 1), and that this effect persists over several tens of nanometres. The wavevector of the incommensurate CDW serves as an internal calibration standard of the charge carrier concentration, which allows us to rule out any significant influence of oxygen non-stoichiometry, and to attribute the observed phenomenon to a genuine electronic proximity effect. Long-range proximity effects induced by heterointerfaces thus offer a powerful method to stabilize the charge-density-wave state in the cuprates and, more generally, to manipulate the interplay between different collective phenomena in metal oxides.

  5. Long-range charge-density-wave proximity effect at cuprate/manganate interfaces.

    PubMed

    Frano, A; Blanco-Canosa, S; Schierle, E; Lu, Y; Wu, M; Bluschke, M; Minola, M; Christiani, G; Habermeier, H U; Logvenov, G; Wang, Y; van Aken, P A; Benckiser, E; Weschke, E; Le Tacon, M; Keimer, B

    2016-08-01

    The interplay between charge density waves (CDWs) and high-temperature superconductivity is currently under intense investigation. Experimental research on this issue is difficult because CDW formation in bulk copper oxides is strongly influenced by random disorder, and a long-range-ordered CDW state in high magnetic fields is difficult to access with spectroscopic and diffraction probes. Here we use resonant X-ray scattering in zero magnetic field to show that interfaces with the metallic ferromagnet La2/3Ca1/3MnO3 greatly enhance CDW formation in the optimally doped high-temperature superconductor YBa2Cu3O6+δ (δ ∼ 1), and that this effect persists over several tens of nanometres. The wavevector of the incommensurate CDW serves as an internal calibration standard of the charge carrier concentration, which allows us to rule out any significant influence of oxygen non-stoichiometry, and to attribute the observed phenomenon to a genuine electronic proximity effect. Long-range proximity effects induced by heterointerfaces thus offer a powerful method to stabilize the charge-density-wave state in the cuprates and, more generally, to manipulate the interplay between different collective phenomena in metal oxides.

  6. Determination of effective mass density and modulus for resonant metamaterials.

    PubMed

    Park, Jeongwon; Park, Buhm; Kim, Deokman; Park, Junhong

    2012-10-01

    This work presents a method to determine the effective dynamic properties of resonant metamaterials. The longitudinal vibration of a rod with periodically attached oscillators was predicted using wave propagation analysis. The effective mass density and modulus were determined from the transfer function of vibration responses. Predictions of these effective properties compared favorably with laboratory measurements. While the effective mass density showed significant frequency dependent variation near the natural frequency of the oscillators, the elastic modulus was largely unchanged for the setup considered in this study. The effective mass density became complex-numbered when the spring element of the oscillator was viscoelastic. As the real part of the effective mass density became negative, the propagating wavenumber components disappeared, and vibration transmission through the metamaterial was prohibited. The proposed method provides a consistent approach for evaluating the effective parameters of resonant metamaterials using a small number of vibration measurements.

  7. Experimental and theoretical charge density distribution in a host-guest system: synthetic terephthaloyl receptor complexed to adipic acid.

    PubMed

    Nguyen, Thanh Ha; Howard, Sian T; Hanrahan, Jane R; Groundwater, Paul W; Platts, James A; Hibbs, David E

    2012-06-14

    The experimental charge density distributions in a host-guest complex have been determined. The host, 1,4-bis[[(6-methylpyrid-2-yl)amino]carbonyl]benzene (1) and guest, adipic acid (2). The molecular geometries of 1 and 2 are controlled by the presence in the complex of intermolecular hydrogen bonding interactions and the presence in the host 1 of intramolecular hydrogen bonding motifs. This system therefore serves as an excellent model for studying noncovalent interactions and their effects on structure and electron density, and the transferability of electron distribution properties between closely related molecules. For the complex, high resolution X-ray diffraction data created the basis for a charge density refinement using a pseudoatomic multipolar expansion (Hansen-Coppens formalism) against extensive low-temperature (T = 100 K) single-crystal X-ray diffraction data and compared with a selection of theoretical DFT calculations on the same complex. The molecules crystallize in the noncentrosymmetric space group P2(1)2(1)2(1) with two independent molecules in the asymmetric unit. A topological analysis of the resulting density distribution using the atoms in molecules methodology is presented along with multipole populations, showing that the host and guest structures are relatively unaltered by the geometry changes on complexation. Three separate refinement protocols were adopted to determine the effects of the inclusion of calculated hydrogen atom anisotropic displacement parameters on hydrogen bond strengths. For the isotropic model, the total hydrogen bond energy differs from the DFT calculated value by ca. 70 kJ mol(-1), whereas the inclusion of higher multipole expansion levels on anisotropic hydrogen atoms this difference is reduced to ca. 20 kJ mol(-l), highlighting the usefulness of this protocol when describing H-bond energetics.

  8. Determination of charge on asphaltene nanoaggregates in air using electrostatic force microscopy.

    PubMed

    Gaikwad, Ravi; Hande, Aharnish; Das, Siddhartha; Mitra, Sushanta K; Thundat, Thomas

    2015-01-20

    In this paper, we provide measurement of charge of asphaltene nanoaggregates in air using electrostatic force microscopy. We obtain the average surface charge density of the nanoaggregates as 43.7 nC/cm(2). Among the different aspects of asphaltene, one of the least known is its charge and the effect of solvent and compositional variability (of asphaltene) in dictating this charge. For aqueous systems, asphaltene charge demonstrates a strong dependence on the pH and the salt concentration, indicating that a possible ionization of the surface groups leads to this charging. On the contrary, for asphaltene in nonpolar media (e.g., toluene and heptane), it is believed that asphaltene native charge is central in dictating this charging. This native charge is the solvent-independent charge or the asphaltene charge in air. Our measurements, therefore, provide the first direct quantification (i.e., a quantification of charge not from the measurement of the asphaltene mobilities, which in turn requires specification of the nonuniform asphaltene size distribution) of this asphaltene native charge by conducting the measurements in air. Similar measurements in a solvent may introduce a solvent-dependent value, thereby forbidding not only the exact quantification of this native charge but also the understanding of the specific role of the solvent. This measurement, therefore, will provide a useful starting point to quantify the mechanism of asphaltene charging in nonpolar solvents with important ramifications in deciphering the role of asphaltene in transport and handling of crude and heavy oils.

  9. PEDOT-CNT coated electrodes stimulate retinal neurons at low voltage amplitudes and low charge densities

    NASA Astrophysics Data System (ADS)

    Samba, R.; Herrmann, T.; Zeck, G.

    2015-02-01

    Objective. The aim of this study was to compare two different microelectrode materials—the conductive polymer composite poly-3,4-ethylenedioxythiophene (PEDOT)-carbon nanotube(CNT) and titanium nitride (TiN)—at activating spikes in retinal ganglion cells in whole mount rat retina through stimulation of the local retinal network. Stimulation efficacy of the microelectrodes was analyzed by comparing voltage, current and transferred charge at stimulation threshold. Approach. Retinal ganglion cell spikes were recorded by a central electrode (30 μm diameter) in the planar grid of an electrode array. Extracellular stimulation (monophasic, cathodic, 0.1-1.0 ms) of the retinal network was performed using constant voltage pulses applied to the eight surrounding electrodes. The stimulation electrodes were equally spaced on the four sides of a square (400 × 400 μm). Threshold voltage was determined as the pulse amplitude required to evoke network-mediated ganglion cell spiking in a defined post stimulus time window in 50% of identical stimulus repetitions. For the two electrode materials threshold voltage, transferred charge at threshold, maximum current and the residual current at the end of the pulse were compared. Main results. Stimulation of retinal interneurons using PEDOT-CNT electrodes is achieved with lower stimulation voltage and requires lower charge transfer as compared to TiN. The key parameter for effective stimulation is a constant current over at least 0.5 ms, which is obtained by PEDOT-CNT electrodes at lower stimulation voltage due to its faradaic charge transfer mechanism. Significance. In neuroprosthetic implants, PEDOT-CNT may allow for smaller electrodes, effective stimulation in a safe voltage regime and lower energy-consumption. Our study also indicates, that the charge transferred at threshold or the charge injection capacity per se does not determine stimulation efficacy.

  10. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

    PubMed

    Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

    2015-08-11

    The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

  11. Nuclear charge and neutron radii and nuclear matter: Trend analysis in Skyrme density-functional-theory approach

    NASA Astrophysics Data System (ADS)

    Reinhard, P.-G.; Nazarewicz, W.

    2016-05-01

    Background: Radii of charge and neutron distributions are fundamental nuclear properties. They depend on both nuclear interaction parameters related to the equation of state of infinite nuclear matter and on quantal shell effects, which are strongly impacted by the presence of nuclear surface. Purpose: In this work, by studying the correlation of charge and neutron radii, and neutron skin, with nuclear matter parameters, we assess different mechanisms that drive nuclear sizes. Method: We apply nuclear density functional theory using a family of Skyrme functionals obtained by means of optimization protocols, which do not include any radius information. By performing the Monte Carlo sampling of reasonable functionals around the optimal parametrization, we scan all correlations between nuclear matter properties and observables characterizing charge and neutron distributions of spherical closed-shell nuclei 48Ca,208Pb, and 298Fl. Results: By considering the influence of various nuclear matter properties on charge and neutron radii in a multidimensional parameter space of Skyrme functionals, we demonstrate the existence of two strong relationships: (i) between the nuclear charge radii and the saturation density of symmetric nuclear matter ρ0, and (ii) between the neutron skins and the slope of the symmetry energy L . The impact of other nuclear matter properties on nuclear radii is weak or nonexistent. For functionals optimized to experimental binding energies only, proton and neutron radii are found to be weakly correlated due to canceling trends from different nuclear matter characteristics. Conclusion: The existence of only two strong relations connecting nuclear radii with nuclear matter properties has important consequences. First, by requiring that the nuclear functional reproduces the empirical saturation point of symmetric nuclear matter practically fixes the charge (or proton) radii, and vice versa. This explains the recent results of ab initio calculations

  12. Synchrotron X-Ray Charge-Density Study of Coordination Polymer [Mn(HCOO)[subscript 2](H[subscript 2]O)subscript 2

    SciTech Connect

    Poulsen, Rasmus D.; Jorgensen, Mads R.V.; Overgaard, Jacob; Larsen, Finn K.; Morgenroth, Wolfgang; Graber, Timothy; Chen, Yu-Sheng; Iversen, Bo B.

    2008-10-03

    Three high-quality single-crystal X-ray diffraction data sets have been measured under very different conditions on a structurally simple, but magnetically complex, coordination polymer, [Mn(HCOO){sub 2}(H{sub 2}O){sub 2}]{infinity} (1). The first data set is a conventional 100(2) K Mo{sub K{alpha}} data set, the second is a very high resolution 100(2) K data set measured on a second-generation synchrotron source, while the third data set was measured with a tiny crystal on a high brilliance third-generation synchrotron source at 16(2) K. Furthermore, the magnetic susceptibility ({chi}) and the heat capacity (C{sub p}) have been measured from 2 to 300 K on pressed powder. The charge density of 1 was determined from multipole modeling of the experimental structure factors, and overall there is good agreement between the densities obtained separately from the three data sets. When considering the fine density features, the two 100 K data sets agree well with each other, but show small differences to the 16 K data set. Comparison with ab initio theory suggests that the 16 K APS data set provides the most accurate density. Topological analysis of the metal-ligand bonding, experimental 3d orbital populations on the Mn atoms, and Bader atomic charges indicate quite ionic, high-spin metal atoms. This picture is supported by the effective moment estimated from the magnetization measurements (5.840(2){mu}{sub B}), but it is at variance with earlier spin density measurements from polarized neutron diffraction. The magnetic ordering originates from superexchange involving covalent interactions with the ligands, and non-ionic effects are observed in the static deformation density maps as well as in plots of the valence shell charge concentrations. Overall, the present study provides a benchmark charge density that can be used in comparison with future metal formate dihydrate charge densities.

  13. Effect of surface charge density and electro-osmotic flow on ionic current in a bipolar nanopore fluidic diode

    NASA Astrophysics Data System (ADS)

    Pal Singh, Kunwar; Kumar, Manoj

    2011-10-01

    We have simulated bipolar nanopore fluidic diodes for different values of surface charge densities, electrolyte concentrations, and thickness of transition zone. Nanopore enrichment leads to increased nanopore conductivity with the surface charge density at low electrolyte concentrations. Potential drop across the nanopore and electric field inside the nanopore decreases. Forward current and ionic current rectification peaks for a specific value of surface charge density. Even though the electro-osmotic current component remains small as compared to other components, its non-inclusion in the modeling leads to serious errors in the solutions. Significant ion current rectification can be obtained even if transition zone between oppositely charged zones is not narrow. The effect of the surface charge is screened by counterions at higher electrolyte concentrations, which leads to reduced electrolyte polarization and a decrease in the ion current rectification.

  14. Malleability of uranium: Manipulating the charge-density wave in epitaxial films

    NASA Astrophysics Data System (ADS)

    Springell, R.; Ward, R. C. C.; Bouchet, J.; Chivall, J.; Wermeille, D.; Normile, P. S.; Langridge, S.; Zochowski, S. W.; Lander, G. H.

    2014-06-01

    We report x-ray synchrotron experiments on epitaxial films of uranium, deposited on niobium and tungsten seed layers. Despite similar lattice parameters for these refractory metals, the uranium epitaxial arrangements are different and the strains propagated along the orthorhombic a axis of the uranium layers are of opposite sign. At low temperatures these changes in epitaxy result in dramatic modifications to the behavior of the charge-density wave in uranium. The differences are explained with the current theory for the electron-phonon coupling in the uranium lattice. Our results emphasize the intriguing possibilities of producing epitaxial films of elements that have complex structures like the light actinides uranium to plutonium.

  15. Nanogyroids Incorporating Multivalent Lipids: Enhanced Membrane Charge Density and Pore Forming Ability for Gene Silencing

    PubMed Central

    Leal, Cecília; Ewert, Kai K.; Shirazi, Rahau S.; Bouxsein, Nathan F.; Safinya, Cyrus R.

    2011-01-01

    The self-assembly of a custom-synthesized pentavalent cationic lipid (MVL5) and glycerol monooleate (GMO) with small interfering RNA (siRNA) results in the formation of a double-gyroid bicontinuous inverted cubic phase with co-localized lipid/siRNA domains as shown by synchrotron X-ray scattering and fluorescence microscopy. The high charge density (due to MVL5) and positive Gaussian modulus of the GMO-containing membranes confer optimal electrostatic and elastic properties for endosomal escape, enabling efficient siRNA delivery and effective, specific gene silencing. PMID:21612245

  16. Effect of the surface charge density on the creep of copper

    NASA Astrophysics Data System (ADS)

    Zhmakin, Yu. D.; Rybyanets, V. A.; Nevskii, S. A.; Gromov, V. E.

    2015-01-01

    The creep of polycrystalline copper under the action of high and low electric potentials is studied. At potentials of ±4 kV and ±5 V, the steady-state creep rate decreases, and the effect in the former case is weaker than in the latter by a factor of 2.5. This difference is caused by the fact that the charge density in the sample-capacitor bank system at the high electric potentials is lower than at the low potentials.

  17. Short hydrogen bonds in a new salt of pyromellitic acid: An experimental charge density investigation

    NASA Astrophysics Data System (ADS)

    Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.; Idemori, Ynara M.; Fernandes, Nelson G.

    2012-04-01

    An analysis of intra- and intermolecular short hydrogen bonds in a new salt of nicotinic acid (3-pyridinecarboxylic acid), Nic, and pyromellitic acid (1,2,4,5-benzenetetracarboxylic acid), H4Pm, with formula (HNic)2(H2Pm), 1, has been carried out by single-crystal X-ray diffraction method at 120 K. The experimental charge density has been performed using multipolar functions and analyzed by Quantum Theory of Atoms in Molecules, which gave evidence for the partly covalent character of those interactions.

  18. Charge transfer in time-dependent density-functional theory via spin-symmetry breaking

    SciTech Connect

    Fuks, Johanna I.; Maitra, Neepa T.

    2011-04-15

    Long-range charge-transfer excitations pose a major challenge for time-dependent density-functional approximations. We show that spin-symmetry breaking offers a simple solution for molecules composed of open-shell fragments, yielding accurate excitations at large separations when the acceptor effectively contains one active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed on one-dimensional models and on the real LiH molecule within the pseudopotential approximation to demonstrate our results.

  19. Charge-density-wave stripe state in fractional quantum spin Hall effects

    NASA Astrophysics Data System (ADS)

    Li, Wei; Chen, Yan

    2016-02-01

    By means of finite-size exact diagonalization, we theoretically study the effect of an inter-spin interaction in a fractional quantum spin Hall system, and demonstrate that the charge-density-wave stripe state can be realized in a fractional quantum spin Hall system by tuning the strength of an inter-spin interaction, which clarifies the nature of the puzzling mysterious phase emerging in previous studies. The experimental realization of such exotic quantum state as well as its evolution in optical lattices are also discussed. These results may provide insights into the future studies of fractional topological insulators.

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

    NASA Astrophysics Data System (ADS)

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

    1989-04-01

    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.

  1. Instability and charge density wave of metallic quantum chains on a silicon surface

    SciTech Connect

    Yeom, H.W.; Takeda, S.; Rotenberg, E.; Matsuda, I.; Horikoshi, K.; Schaefer, J.; Lee, C.M.; Kevan, S.D.; Ohta, T.; Nagao, T.; Hasegawa, S.

    1999-06-14

    Self-assembled indium linear chains on the Si(111) surface are found to exhibit instability of the metallic phase and 1D charge density wave (CDW). The room-temperature metallic phase of these chains undergoes a temperature-induced, reversible transition into a semiconducting phase. The 1D CDW along the chains is observed directly in real space by scanning tunneling microscopy at low temperature. The Fermi contours of the metallic phase measured by angle-resolved photoemission exhibit a perfect nesting predicting precisely the CDW periodicity.

  2. Fluctuation of the charge density wave in TTF-TCNQ under high pressure

    NASA Astrophysics Data System (ADS)

    Murata, Keizo; Weng, Yufeng; Seno, Yuki; Rani Tamilselvan, Natarajan; Kobayashi, Kensuke; Arumugam, Sonachalam; Takashima, Yusaku; Yoshino, Harukazu; Kato, Reizo

    2009-03-01

    Temperature dependence of the resistivity of TTF-TCNQ along the b-(1D)- and a-axes was studied under hydrostatic pressure up to 8 GPa. A striking contrast was seen between the b-(1D)- and a-axes in the power-law dependence of resistivity ρ=ρ0Tα in the metallic region as well as the activation energy in the charge density wave (CDW) insulating state. We note that the careful terminal configuration is essentially important to obtain these properties.

  3. Restoring The Azimuthal Symmetry Of Charged Particle Lateral Density In The Range Of KASCADE-Grande

    SciTech Connect

    Sima, O.; Rebel, H.; Apel, W. D.; Bekk, K.; Bozdog, H.; Daumiller, K.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Gils, H. J.; Haungs, A.; Heck, D.; Huege, T.; Isar, P. G.; Klages, H. O.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Nehls, S.

    2010-11-24

    KASCADE-Grande, an extension of the former KASCADE experiment, is a multi-component Extensive Air Shower (EAS) experiment located in Karlsruhe Institute of Technology (Campus North), Germany. An important observable for analyzing the EAS is the lateral density of charged particles in the intrinsic shower plane. This observable is deduced from the basic information provided by the Grande scintillators - the energy deposit - first in the observation plane, by using a Lateral Energy Correction Function (LECF), then in the intrinsic shower plane, by applying an adequate mapping procedure. In both steps azimuthal.

  4. Charge-density waves observed at 4.2 K by scanning-tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Giambattista, B.; Johnson, A.; Coleman, R. V.; Drake, B.; Hansma, P. K.

    1988-02-01

    Scanning-tunneling-microscope images of layer structure dichalcogenides exhibiting charge-density-waves (CDW's) have been studied at 4.2 K. CDW amplitudes in the 2H, 1T, and 4Hb phases of TaSe2 have been measured with the strongest CDW phase showing only the superlattice modulation while the weaker CDW phases show simultaneous CDW and surface-atom modulations. In 2H-NbSe2 a well-resolved hexagonal CDW superlattice superimposed on the dominant surface-atom pattern is observed.

  5. Scanning tunneling microscopy of charge-density waves in NbSe3

    NASA Astrophysics Data System (ADS)

    Slough, C. G.; Giambattista, B.; Johnson, A.; McNairy, W. W.; Coleman, R. V.

    1989-03-01

    The charge-density wave (CDW) structure in NbSe3 due to the two independent CDW's has been imaged by scanning microscopy. As predicted by band-structure considerations, the CDW modulation is observed to be substantially localized on different chains for the separate CDW's. AT 77 K where only the high-temperature CDW exists, a relatively weak modulation with a single component along the b axis is observed. At 4.2 K the low-temperature CDW contributes a much stronger ~4b0×2c0 superlattice modulation.

  6. Frequency-dependent response of a pinned charge-density wave

    NASA Astrophysics Data System (ADS)

    Vinokur, Valerii; Fogler, Michael

    2003-03-01

    Recent theoretical advances in the theory of collective pinning [M. M. Fogler, Phys. Rev. Lett. 88, 186402 (2002)] enable us to go beyond the usual phenomenology in the theory of a finite-frequency response of a pinned charge-density wave (CDW) and to calculate ω and T dependences of the complex dielectric function without additional assumptions. According to our estimates, in typical electrical experiments on CDW, the dominant process is a thermal activation over atypically shallow barriers. It gives rise to a novel T^3/4-dependence of the linear response, in agreement with the experiment. A close analogy with acoustic attenuation in glassy dielectrics is noted.

  7. The optical density of erythrolabe determined by a new method

    PubMed Central

    King-Smith, P. E.

    1973-01-01

    1. A new method is described for the determination of optical density by retinal densitometry based on an analysis of stray light. 2. The basic assumption used is that the stray light present in retinal densitometry is independent of wave-length. The justification for this assumption is considered. 3. The stray light and hence the optical density was determined by a method of successive approximations using a Linc 8 computer. 4. The optical density of erythrolabe for the direction of maximum Stiles—Crawford efficiency was determined for five subjects, two deuteranopes, two deuteranomalous and one red-rich normal subject. The mean values for three of the subjects were close to the grand mean value of 0·42, but the other two subjects had considerably higher and lower values respectively. 5. The results are in satisfactory agreement with optical density values determined by the self-screening method using retinal densitometry, and also with determinations using microspectrophotometry and psychophysics. 6. The relevance of dielectric wave-guide modes in the outer segments is considered. PMID:4541512

  8. 42 CFR 405.503 - Determining customary charges.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... beneficiary's economic status. (b) Variation of charges. If the individual physician or other person varies... “customary” charge. Use of relative value scales will help in arriving at a decision in such instances. (c) Use of relative value scales. If, for a particular medical procedure or service, the carrier is...

  9. Determination of layer-charge characteristics of smectites

    USGS Publications Warehouse

    Christidis, G.E.; Eberl, D.D.

    2003-01-01

    A new method for calculation of layer charge and charge distribution of smectites is proposed. The method is based on comparisons between X-ray diffraction (XRD) patterns of K-saturated, ethylene glycol-solvated, oriented samples and calculated XRD patterns for three-component, mixed-layer systems. For the calculated patterns it is assumed that the measured patterns can be modeled as random interstratifications of fully expanding 17.1 A?? layers, partially expanding 13.5 A?? layers and non-expanding 9.98 A?? layers. The technique was tested using 29 well characterized smectites. According to their XRD patterns, smectites were classified as group 1 (low-charge smectites) and group 2 (high-charge smectites). The boundary between the two groups is at a layer charge of -0.46 equivalents per half unit-cell. Low-charge smectites are dominated by 17.1 A?? layers, whereas high-charge smectites contain only 20% fully expandable layers on average. Smectite properties and industrial applications may be dictated by the proportion of 17.1 A?? layers present. Non-expanding layers may control the behavior of smectites during weathering, facilitating the formation of illite layers after subsequent cycles of wetting and drying. The precision of the method is better than 3.5% at a layer charge of -0.50; therefore the method should be useful for basic research and for industrial purposes.

  10. Brownian dynamics determine universality of charge transport in ionic liquids

    SciTech Connect

    Sangoro, Joshua R; Iacob, Ciprian; Mierzwa, Michal; Paluch, Marian; Kremer, Friedrich

    2012-01-01

    Broadband dielectric spectroscopy is employed to investigate charge transport in a variety of glass-forming ionic liquids over wide frequency, temperature and pressure ranges. Using a combination of Einstein, Einstein-Smoluchowski, and Langevin relations, the observed universal scaling of charge transport in ionic liquids is traced back to the dominant role of Brownian dynamics.

  11. Manipulating charge density waves in 1 T -TaS2 by charge-carrier doping: A first-principles investigation

    NASA Astrophysics Data System (ADS)

    Shao, D. F.; Xiao, R. C.; Lu, W. J.; Lv, H. Y.; Li, J. Y.; Zhu, X. B.; Sun, Y. P.

    2016-09-01

    The transition-metal dichalcogenide 1 T -TaS2 exhibits a rich set of charge-density-wave (CDW) orders. Recent investigations suggested that using light or an electric field can manipulate the commensurate CDW (CCDW) ground state. Such manipulations are considered to be determined by charge-carrier doping. Here we use first-principles calculations to simulate the carrier-doping effect on the CCDW in 1 T -TaS2 . We investigate the charge-doping effects on the electronic structures and phonon instabilities of the 1 T structure, and we analyze the doping-induced energy and distortion ratio variations in the CCDW structure. We found that both in bulk and monolayer 1 T -TaS2 , the CCDW is stable upon electron doping, while hole doping can significantly suppress the CCDW, implying different mechanisms of such reported manipulations. Light or positive perpendicular electric-field-induced hole doping increases the energy of the CCDW, so that the system transforms to a nearly commensurate CDW or a similar metastable state. On the other hand, even though the CCDW distortion is more stable upon in-plane electric-field-induced electron injection, some accompanied effects can drive the system to cross over the energy barrier from the CCDW to a nearly commensurate CDW or a similar metastable state. We also estimate that hole doping can introduce potential superconductivity with a Tc of 6-7 K. Controllable switching of different states such as a CCDW/Mott insulating state, a metallic state, and even a superconducting state can be realized in 1 T -TaS2 . As a result, this material may have very promising applications in future electronic devices.

  12. Observation of a Charge Density Wave Incommensuration Near the Superconducting Dome in Cux TiSe2

    NASA Astrophysics Data System (ADS)

    Kogar, A.; de la Pena, G. A.; Lee, Sangjun; Fang, Y.; Sun, S. X.-L.; Lioi, D. B.; Karapetrov, G.; Finkelstein, K. D.; Ruff, J. P. C.; Abbamonte, P.; Rosenkranz, S.

    2017-01-01

    X-ray diffraction was employed to study the evolution of the charge density wave (CDW) in Cux TiSe2 as a function of copper intercalation in order to clarify the relationship between the CDW and superconductivity. The results show a CDW incommensuration arising at an intercalation value coincident with the onset of superconductivity at around x =0.055 (5 ) . Additionally, it was found that the charge density wave persists to higher intercalant concentrations than previously assumed, demonstrating that the CDW does not terminate inside the superconducting dome. A charge density wave peak was observed in samples up to x =0.091 (6 ), the highest copper concentration examined in this study. The phase diagram established in this work suggests that charge density wave incommensuration may play a role in the formation of the superconducting state.

  13. Direct experimental determination of spectral densities of molecular complexes

    SciTech Connect

    Pachón, Leonardo A.; Brumer, Paul

    2014-11-07

    Determining the spectral density of a molecular system immersed in a proteomic scaffold and in contact to a solvent is a fundamental challenge in the coarse-grained description of, e.g., electron and energy transfer dynamics. Once the spectral density is characterized, all the time scales are captured and no artificial separation between fast and slow processes need to be invoked. Based on the fluorescence Stokes shift function, we utilize a simple and robust strategy to extract the spectral density of a number of molecular complexes from available experimental data. Specifically, we show that experimental data for dye molecules in several solvents, amino acid proteins in water, and some photochemical systems (e.g., rhodopsin and green fluorescence proteins), are well described by a three-parameter family of sub-Ohmic spectral densities that are characterized by a fast initial Gaussian-like decay followed by a slow algebraic-like decay rate at long times.

  14. Cell-penetrating compounds preferentially bind glycosaminoglycans over plasma membrane lipids in a charge density- and stereochemistry-dependent manner.

    PubMed

    Prevette, Lisa E; Benish, Nicolas C; Schoenecker, Amber R; Braden, Kristin J

    2015-12-01

    Cell-penetrating compounds (CPCs) are often conjugated to drugs and genes to facilitate cellular uptake. We hypothesize that the electrostatic interaction between the positively charged amines of the cell-penetrating compounds and the negatively charged glycosaminoglycans (GAGs) extending from cell surfaces is the initiating step in the internalization process. The interactions of generation 5 PAMAM dendrimer, Tat peptide and 25 kDa linear PEI with four different GAGs have been studied using isothermal titration calorimetry to elucidate structure-function relationships that could lead to improved drug and gene delivery methods to a wide variety of cell types. Detailed thermodynamic analysis has determined that CPC-GAG binding constants range from 8.7×10(3) to 2.4×10(6)M(-1) and that affinity is dependent upon GAG charge density and stereochemistry and CPC molecular weight. The effect of GAG composition on affinity is likely due to hydrogen bonding between CPC amines and amides and GAG hydroxyl and amine groups. These results were compared to the association of CPCs with lipid vesicles of varying composition as model plasma membranes to finally clarify the relative importance of each cell surface component in initial cell recognition. CPC-lipid affinity increases with anionic lipid content, but GAG affinity is higher for all cell-penetrating compounds, confirming the role these heterogeneous polysaccharides play in cellular association and clustering.

  15. Is hexachloro-cyclo-triphosphazene aromatic? Evidence from experimental charge density analysis.

    PubMed

    Jancik, Vojtech; Cortés-Guzmán, Fernando; Herbst-Irmer, Regine; Martínez-Otero, Diego

    2017-01-30

    Experimental charge density studies of hexachloro-cyclo-triphosphazene (1) and the boat conformation of octachloro-cyclo-tetraphosphazene (2a) were performed in order to unambiguously describe the origin of the electron delocalization in the P3N3 ring in 1. The obtained results were compared to DFT studies in solid state and the gas phase. Electron density analysis revealed a highly polarized nature of the P-N bonds and a modular structure of the P3N3 and P4N4 rings, which can be separated into independent Cl2PN units with a perfect transferability between the compounds. Further analysis of the source function experimentally proves the presence of negative hyperconjugation involving both out-of-plane and in-plane nitrogen electrons as well as electrons of the chlorine atoms. Finally, these results discard the presence of pseudoaromatic delocalization in the nearly-planar P3N3 ring.

  16. Phase stability of transition metal dichalcogenide by competing ligand field stabilization and charge density wave

    NASA Astrophysics Data System (ADS)

    C, Santosh K.; Zhang, Chenxi; Hong, Suklyun; Wallace, Robert M.; Cho, Kyeongjae

    2015-09-01

    Transition metal dichalcogenides (TMDs) have been investigated extensively for potential application as device materials in recent years. TMDs are found to be stable in trigonal prismatic (H), octahedral (T), or distorted octahedral (Td) coordination of the transition metal. However, the detailed understanding of stabilities of TMDs in a particular phase is lacking. In this work, the detailed TMD phase stability using first-principles calculations based on density functional theory (DFT) has been investigated to clarify the mechanism of phase stabilities of TMDs, consistent with the experimental observation. Our results indicate that the phase stability of TMDs can be explained considering the relative strength of two competing mechanisms: ligand field stabilization of d-orbitals corresponding to transition metal coordination geometry, and charge density wave (CDW) instability accompanied by a periodic lattice distortion (PLD) causing the phase transition in particular TMDs.

  17. Influence of the Si/SiO2 interface on the charge carrier density of Si nanowires

    NASA Astrophysics Data System (ADS)

    Schmidt, V.; Senz, S.; Gösele, U.

    2007-02-01

    The electrical properties of Si nanowires covered by a SiO2 shell are influenced by the properties of the Si/SiO2 interface. This interface can be characterized by the fixed oxide charge density Qf and the interface trap level density Dit. We derive expressions for the effective charge carrier density in silicon nanowires as a function of Qf, Dit, the nanowire radius, and the dopant density. It is found that a nanowire is fully depleted when its radius is smaller than a critical radius acrit. An analytic expression for acrit is derived.

  18. Stochasticity and determinism: how density-independent and density-dependent processes affect population variability.

    PubMed

    Ohlberger, Jan; Rogers, Lauren A; Stenseth, Nils Chr

    2014-01-01

    A persistent debate in population ecology concerns the relative importance of environmental stochasticity and density dependence in determining variability in adult year-class strength, which contributes to future reproduction as well as potential yield in exploited populations. Apart from the strength of the processes, the timing of density regulation may affect how stochastic variation, for instance through climate, translates into changes in adult abundance. In this study, we develop a life-cycle model for the population dynamics of a large marine fish population, Northeast Arctic cod, to disentangle the effects of density-independent and density-dependent processes on early life-stages, and to quantify the strength of compensatory density dependence in the population. The model incorporates information from scientific surveys and commercial harvest, and dynamically links multiple effects of intrinsic and extrinsic factors on all life-stages, from eggs to spawners. Using a state-space approach we account for observation error and stochasticity in the population dynamics. Our findings highlight the importance of density-dependent survival in juveniles, indicating that this period of the life cycle largely determines the compensatory capacity of the population. Density regulation at the juvenile life-stage dampens the impact of stochastic processes operating earlier in life such as environmental impacts on the production of eggs and climate-dependent survival of larvae. The timing of stochastic versus regulatory processes thus plays a crucial role in determining variability in adult abundance. Quantifying the contribution of environmental stochasticity and compensatory mechanisms in determining population abundance is essential for assessing population responses to climate change and exploitation by humans.

  19. Time-dependent density functional theory for charge-transfer dynamics: review of the causes of failure and success*

    NASA Astrophysics Data System (ADS)

    Fuks, Johanna I.

    2016-10-01

    The present study is an effort to unveil and characterize the failure and success of real-time Time-dependent density functional theory simulated charge transfer dynamics. To this aim, we study two distinct examples found in the literature: a dramatic failure is reported in [S. Raghunathan, M. Nest, J. Chem. Theor. Comput. 7, 2492 (2011)] whereas in [C.A. Rozzi et al., Nat. Commun. 4, 1602 (2013)] the simulations show good agreement with experiments. We find that the choice of Single Slater Determinant for the Kohn Sham initial state renders the simulation of charge transfer dynamics starting in the ground state very challenging. In contrast, starting the simulation in a photo-excited state facilitates the description and we show that even a simple functional can perform well. We formulate exact conditions to be satisfied by the exchange-correlation functional in order to keep the resonances of the system constant and relate the degree of their violation to the performance of a given functional approximation. We show that even the best possible ground state approximation to the exchange-correlation density functional violates the exact conditions, resulting in inaccurate dynamics. Contribution to the Topical Issue "Ψk Volker Heine Young Investigator Award - 2015 Finalists", edited by Angel Rubio and Risto Nieminen.

  20. Determination of Protein Surface Hydration by Systematic Charge Mutations.

    PubMed

    Jia, Menghui; Yang, Jin; Qin, Yangzhong; Wang, Dihao; Pan, Haifeng; Wang, Lijuan; Xu, Jianhua; Zhong, Dongping

    2015-12-17

    Protein surface hydration is critical to its structural stability, flexibility, dynamics, and function. Recent observations of surface solvation on picosecond time scales have evoked debate on the origin of such relatively slow motions, from hydration water or protein charged side chains, especially with molecular dynamics simulations. Here we used a unique nuclease with a single tryptophan as a local probe and systematically mutated three neighboring charged residues to differentiate the contributions from hydration water and charged side chains. By various mutations of one, two, and all three charged residues, we observed slight increases in the total tryptophan Stokes shifts with fewer neighboring charged residue(s) and found insensitivity of charged side chains to the relaxation patterns. The dynamics is correlated with hydration water relaxation with the slowest time in a dense charged environment and the fastest time at a hydrophobic site. On such picosecond time scales, the protein surface motion is restricted. The total Stokes shifts are dominantly from hydration water relaxation and the slow dynamics is from water-driven relaxation, coupled to local protein fluctuations.

  1. Dissipative particle dynamics for systems with high density of charges: Implementation of electrostatic interactions

    NASA Astrophysics Data System (ADS)

    Gavrilov, A. A.; Chertovich, A. V.; Kramarenko, E. Yu.

    2016-11-01

    In this work, we study the question of how to introduce electrostatic interactions in dissipative particle dynamics (DPD) method in order to correctly reproduce the properties of systems with high density of charges, including those with inhomogeneous charge distribution. To this end, we formulate general requirements for the electrostatic force in DPD and propose a new functional form of the force which suits better for satisfying these requirements than the previously used ones. In order to verify the proposed model, we study the problem of a single polyelectrolyte chain collapse and compare the results with molecular dynamics (MD) simulations in which the exact Coulomb force is used. We show that an excellent quantitative agreement between MD and DPD models is observed if the length parameter D of the proposed electrostatic force is chosen properly; the recommendations concerning the choice of this parameter value are given based on the analysis of a polyelectrolyte chain collapse behavior. Finally, we demonstrate the applicability of DPD with the proposed electrostatic force to studying microphase separation phenomenon in polyelectrolyte melts and show that the same values of D as in the case of single chain collapse should be used, thus indicating universality of the model. Due to the charge correlation attraction, a long-range order in such melts can be observed even at zero Flory-Huggins parameter.

  2. Charge-Density Wave Driven Phase Transitions in Single-Layer MoS2

    NASA Astrophysics Data System (ADS)

    Zhuang, Houlong L.; Johannes, Michelle D.; Hennig, Richard G.

    2014-03-01

    Phase transitions in single-layer MoS2 are frequently observed in experiments. We reveal that charge doping can induce the phase transition of single-layer MoS2 from the 2 H to the 1 T structure. Further, the 1 T structure undergoes a second phase transition due to the occurrence of a charge-density wave (CDW). By comparing the energies of several possible resulting CDW structures, we find that the √{ 3} a × a orthorhombic structure is the most stable one, consistent with experimental observations. Moreover, we discover that the band structure of the √{ 3} a × a structure possesses a Dirac cone, which is split by spin-orbit interactions into a bandgap of 50 meV. We show that the underlying CDW transition mechanism is not electronic, but can be controlled by charge doping nonetheless. Finally, we calculate the interface energy and band offsets of a lateral heterostructure formed by the 2 H and √{ 3} a × a structures.

  3. Density functional study of the interaction of carbon monoxide with small neutral and charged silver clusters.

    PubMed

    Zhou, Jia; Li, Zhen-Hua; Wang, Wen-Ning; Fan, Kang-Nian

    2006-06-08

    CO adsorption on small neutral, anionic, and cationic silver clusters Ag(n) (n = 1-7) has been studied with use of the PW91PW91 density functional theory (DFT) method. The adsorption of CO on-top site, among various possible sites, is energetically preferred irrespective of the charge state of the silver cluster. The cationic silver clusters generally have a greater tendency to adsorb CO than the anionic and neutral silver ones, except for n = 3 and 4, and the binding energies reach a local minimum at n = 5. The binding energies on the neutral clusters, instead, reach a local maximum at n = 3, which is about 0.87 eV, probably large enough to be captured in the experiments. Binding of CO to the silver clusters is generally weaker than that to the copper and gold counterparts at the same size and charge state. This is due to the weaker orbital interaction between silver and CO, which is caused by the larger atomic radius of the silver atom. In contrast, Au atoms with a larger nuclear charge but a similar atomic radius to silver owing to the lanthanide contraction are able to have a stronger interaction with CO.

  4. Revisit: High resolution charge density study of α-rhombohedral boron using third-generation SR data at SPring-8

    NASA Astrophysics Data System (ADS)

    Nishibori, Eiji; Hyodo, Hiroshi; Kimura, Kaoru; Takata, Masaki

    2015-09-01

    Experimental charge density of α-rhombohedral boron (α-B12) by a Maximum entropy method (MEM) has been re-investigated using the high resolution powder diffraction data measured at third-generation synchrotron radiation (SR) source, SPring-8. The present MEM charge density has many discrepancies from the previous MEM charge densities reported by Fujimori et al. and Hosoi et al. The data-resolution dependence of the MEM charge density was investigated using the present data. We found that diffraction data with d > 0.4 Å resolution range were needed to reveal qualitative bonding nature of α-B12 at 100 K. The peculiar bonding natures, such as a bend B-B bond and a propeller-shaped bond, which were found in the previous studies have disappeared by using d > 0.4 Å data. The bonding nature of MEM charge density using the full data with d > 0.327 Å d-spacing range is well agreed with those of theoretical calculations. The present study suggests that resolution test is important for an accurate charge density study of boron related materials.

  5. Superconductivity and Charge Density Wave in ZrTe3-xSex.

    PubMed

    Zhu, Xiangde; Ning, Wei; Li, Lijun; Ling, Langsheng; Zhang, Ranran; Zhang, Jinglei; Wang, Kefeng; Liu, Yu; Pi, Li; Ma, Yongchang; Du, Haifeng; Tian, Minglian; Sun, Yuping; Petrovic, Cedomir; Zhang, Yuheng

    2016-06-02

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3-xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results in diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. The electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy.

  6. Electronic structure and charge-density-wave mechanism in 2H-TaSe_2

    NASA Astrophysics Data System (ADS)

    Rossnagel, Kai; Rotenberg, Eli; Smith, Neville V.; Seifarth, Olaf; Kipp, Lutz

    2004-03-01

    The simple layered charge-density-wave system 2H-TaSe2 has received renewed interest recently because it may share important physical properties with the high-temperature superconducting cuprates, such as quasi-two-dimensionality, qualitatively similar resisitivity curves and optical responses, saddle bands close to the chemical potential, and a possible correlation between the opening of a gap on parts of the Fermi surface and the occurence of a strong energy renormalization on ungapped parts. We present here a detailed angle-resolved photoelectron spectroscopy study of the near-EF electronic structure of 2H-TaSe_2, focusing on Fermi surface topology, energy gaps, and band renormalization effects. Our results provide important clues as to the origin of the still-debated charge-density-wave mechanism in 2H-TaSe2 and possible similarities to the electronic structure of cuprates. The experiments were carried out at the Electronic Structure Factory at beamline 7 of the Advanced Light Source in Berkeley. K.R. gratefully acknowledges support by the Alexander von Humboldt Foundation. Work at the University of Kiel is supported by DFG Forschergruppe FOR 353.

  7. Superconductivity and Charge Density Wave in ZrTe3‑xSex

    NASA Astrophysics Data System (ADS)

    Zhu, Xiangde; Ning, Wei; Li, Lijun; Ling, Langsheng; Zhang, Ranran; Zhang, Jinglei; Wang, Kefeng; Liu, Yu; Pi, Li; Ma, Yongchang; Du, Haifeng; Tian, Minglian; Sun, Yuping; Petrovic, Cedomir; Zhang, Yuheng

    2016-06-01

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3‑xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results in diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. The electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy.

  8. Superconductivity and charge density wave in ZrTe3–xSex

    DOE PAGES

    Zhu, Xiangde; Ning, Wei; Li, Lijun; ...

    2016-06-02

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3–xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results inmore » diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. As a result, the electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy.« less

  9. Charge density wave in layered La1 -xCexSb2

    NASA Astrophysics Data System (ADS)

    Luccas, R. F.; Fente, A.; Hanko, J.; Correa-Orellana, A.; Herrera, E.; Climent-Pascual, E.; Azpeitia, J.; Pérez-Castañeda, T.; Osorio, M. R.; Salas-Colera, E.; Nemes, N. M.; Mompean, F. J.; García-Hernández, M.; Rodrigo, J. G.; Ramos, M. A.; Guillamón, I.; Vieira, S.; Suderow, H.

    2015-12-01

    The layered rare-earth diantimonides R Sb2 are anisotropic metals with generally low electronic densities whose properties can be modified by substituting the rare earth. LaSb2 is a nonmagnetic metal with a low residual resistivity presenting a low-temperature magnetoresistance that does not saturate with the magnetic field. It has been proposed that the latter can be associated to a charge density wave (CDW), but no CDW has yet been found. Here we find a kink in the resistivity above room temperature in LaSb2 (at 355 K) and show that the kink becomes much more pronounced with substitution of La by Ce along the La1 -xCexSb2 series. We find signatures of a CDW in x-ray scattering, specific heat, and scanning tunneling microscopy (STM) experiments in particular for x ≈0.5 . We observe a distortion of rare-earth-Sb bonds lying in-plane of the tetragonal crystal using x-ray scattering, an anomaly in the specific heat at the same temperature as the kink in resistivity and charge modulations in STM. We conclude that LaSb2 has a CDW which is stabilized in the La1 -xCexSb2 series due to substitutional disorder.

  10. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... justifying increases in that prevailing charge in the future. However, if the increase in the prevailing... Equipment 2.3 PPI, medical instruments and equipment. f. Other Professional Expense 6.9 (1) Professional...

  11. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... justifying increases in that prevailing charge in the future. However, if the increase in the prevailing... Equipment 2.3 PPI, medical instruments and equipment. f. Other Professional Expense 6.9 (1) Professional...

  12. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... justifying increases in that prevailing charge in the future. However, if the increase in the prevailing... Equipment 2.3 PPI, medical instruments and equipment. f. Other Professional Expense 6.9 (1) Professional...

  13. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... justifying increases in that prevailing charge in the future. However, if the increase in the prevailing... Equipment 2.3 PPI, medical instruments and equipment. f. Other Professional Expense 6.9 (1) Professional...

  14. Determination of surface electric charge profile in pyroelectric crystals

    SciTech Connect

    Ghaderi, R.; Davani, F. Abbasi

    2014-12-08

    Pyroelectric crystals are used to produce high energy self-focused electron beams. Here, an experimental analysis in combination with simulation studies will be reported to investigate possible sources of this effect. In the experiments, the surface of crystal was divided into six separated parts and the rate of surface electric charge production was measured accordingly. A non-steady and spatially non-uniform distribution of the surface charge generation was observed, in which it tends to a uniform distribution in the course of experiment. The obtained surface electric charges from the experiments were used to simulate the electric field and potential around the crystal by COMSOL Multiphysics. It was observed that emitted electrons from the crystal surface were focused, and the non-uniformity in spatial charge is responsible for this phenomenon.

  15. Use of calorimetry for end of charge determination

    NASA Technical Reports Server (NTRS)

    Johnson, Chris J.

    1994-01-01

    To perform heat flow measurements on batteries, it is necessary to consider the following requirements: establish thermal neutral potential; identify inefficient charging; understand self discharge mechanisms; and provide accurate voltage/temperature data. A discussion is provided in viewgraph format.

  16. Effect of charge density of bonding agent containing a new quaternary ammonium methacrylate on antibacterial and bonding properties

    PubMed Central

    Li, Fang; Weir, Michael D.; Chen, Jihua; Xu, Hockin H. K.

    2014-01-01

    Objectives Quaternary amine charge density is important because when the negatively-charged bacteria contact the positive quaternary amine charge, the electric balance is disturbed and the bacterium could be disrupted. There has been no report on the effects of charge density on the antibacterial efficacy of dental bonding agents. The objective of this study was to synthesize a new quaternary ammonium methacrylate, and investigate the effects of charge density of bonding agent on bacteria early-attachment, biofilm colony-forming units (CFU) and dentin bond strength. Methods Dimethylaminododecyl methacrylate (DMAHDM) with an alkyl chain length of 16 was synthesized and mixed into Scotchbond Multi-Purpose adhesive and primer (SBMP) at mass fractions of 0%, 2.5%, 5%, 7.5%, and 10%. A microtensile dentin bond test was performed. The density of quaternary ammonium groups was measured using a fluorescein dye method. Streptococcus mutans (S. mutans) early-attachment was examined at 4 hours, and biofilm colony-forming units (CFU) were measured at 2 days. Results All groups had similar microtensile bonding strengths (mean ± sd; n = 40) of about 60 MPa (p > 0.1). Quaternary amine charge density of bonding agents monotonically increased with increasing DMAHDM mass fraction. Bacteria early-attachment coverage greatly decreased with increasing DMAHDM content in the resin. Biofilm CFU at 10% DMAHDM was reduced by almost 5 log, compared to SBMP control. Charge density of bonding agent was inversely proportional to bacteria early-attachment coverage and biofilm CFU. Significance Increasing the quaternary amine charge density of dentin bonding agent resin was shown to greatly reduce S. mutans attachment and decrease biofilm CFU by four orders of magnitude, without compromising the dentin bond strength. The new DMAHDM is promising for use in bonding agents and other antibacterial restorative materials to inhibit caries. PMID:24534376

  17. The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

    SciTech Connect

    Sundararaman, Ravishankar; Goddard, William A.

    2015-02-14

    Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the class of applicable solutes, or based on solute electron density, which is more general but less accurate, especially for charged systems. We develop an accurate and general solvation model that includes a cavity that is a nonlocal functional of both solute electron density and potential, local dielectric response on this nonlocally determined cavity, and nonlocal approximations to the cavity-formation and dispersion energies. The dependence of the cavity on the solute potential enables an explicit treatment of the solvent charge asymmetry. With four parameters per solvent, this “CANDLE” model simultaneously reproduces solvation energies of large datasets of neutral molecules, cations, and anions with a mean absolute error of 1.8 kcal/mol in water and 3.0 kcal/mol in acetonitrile.

  18. Interplay of charge density wave and multiband superconductivity in 2H-PdxTaSe2

    NASA Astrophysics Data System (ADS)

    Bhoi, D.; Khim, S.; Nam, W.; Lee, B. S.; Kim, Chanhee; Jeon, B.-G.; Min, B. H.; Park, S.; Kim, Kee Hoon

    2016-04-01

    2H-TaSe2 has been one of unique transition metal dichalcogenides exhibiting several phase transitions due to a delicate balance among competing electronic ground states. An unusual metallic state at high-T is sequentially followed by an incommensurate charge density wave (ICDW) state at ≈122 K and a commensurate charge density wave (CCDW) state at ≈90 K, and superconductivity at TC ~ 0.14 K. Upon systematic intercalation of Pd ions into TaSe2, we find that CCDW order is destabilized more rapidly than ICDW to indicate a hidden quantum phase transition point at x ~ 0.09–0.10. Moreover, TC shows a dramatic enhancement up to 3.3 K at x = 0.08, ~24 times of TC in 2H-TaSe2, in proportional to the density of states N(EF). Investigations of upper critical fields Hc2 in single crystals reveal evidences of multiband superconductivity as temperature-dependent anisotropy factor γH = , quasi-linear increase of , and an upward, positive-curvature in near TC. Furthermore, analysis of temperature-dependent electronic specific heat corroborates the presence of multiple superconducting gaps. Based on above findings and electronic phase diagram vs x, we propose that the increase of N(EF) and effective electron-phonon coupling in the vicinity of CDW quantum phase transition should be a key to the large enhancement of TC in PdxTaSe2.

  19. Interplay of charge density wave and multiband superconductivity in 2H-PdxTaSe2

    PubMed Central

    Bhoi, D.; Khim, S.; Nam, W.; Lee, B. S.; Kim, Chanhee; Jeon, B.-G.; Min, B. H.; Park, S.; Kim, Kee Hoon

    2016-01-01

    2H-TaSe2 has been one of unique transition metal dichalcogenides exhibiting several phase transitions due to a delicate balance among competing electronic ground states. An unusual metallic state at high-T is sequentially followed by an incommensurate charge density wave (ICDW) state at ≈122 K and a commensurate charge density wave (CCDW) state at ≈90 K, and superconductivity at TC ~ 0.14 K. Upon systematic intercalation of Pd ions into TaSe2, we find that CCDW order is destabilized more rapidly than ICDW to indicate a hidden quantum phase transition point at x ~ 0.09–0.10. Moreover, TC shows a dramatic enhancement up to 3.3 K at x = 0.08, ~24 times of TC in 2H-TaSe2, in proportional to the density of states N(EF). Investigations of upper critical fields Hc2 in single crystals reveal evidences of multiband superconductivity as temperature-dependent anisotropy factor γH = , quasi-linear increase of , and an upward, positive-curvature in near TC. Furthermore, analysis of temperature-dependent electronic specific heat corroborates the presence of multiple superconducting gaps. Based on above findings and electronic phase diagram vs x, we propose that the increase of N(EF) and effective electron-phonon coupling in the vicinity of CDW quantum phase transition should be a key to the large enhancement of TC in PdxTaSe2. PMID:27045426

  20. Resonant plasmon-axion excitations induced by charge density wave order in a Weyl semimetal

    NASA Astrophysics Data System (ADS)

    Redell, Matthew D.; Mukherjee, Shantanu; Lee, Wei-Cheng

    2016-06-01

    We investigate the charge excitations of a Weyl semimetal in the axionic charge density wave (axionic CDW) state. While it has been shown that the topological response (anomalous Hall conductivity) is protected against the CDW state, we find that the long-wavelength plasmon excitation is radically influenced by the dynamics of the CDW order parameter. In the normal state, we show that an undamped collective mode should exist at q ⃗≈Q⃗CDW if there is an attractive interaction favoring the formation of the CDW state. The undamped nature of this collective mode is attributed to a gaplike feature in the particle-hole continuum at q ⃗≈Q⃗CDW due to the chirality of the Weyl nodes, which is not seen in other materials with CDW instability. In the CDW state, the long-wavelength plasmon excitations become more dispersive due to the additional interband scattering not allowed in the normal state. Moreover, because the translational symmetry is spontaneously broken, umklapp scattering, the process conserving the total momentum only up to n Q⃗CDW , with n an integer and Q⃗CDW the ordering wave vector, emerges in the CDW state. We find that the plasmon excitation couples to the phonon mode of the CDW order via the umklapp scattering, leading to two branches of resonant collective modes observable in the density-density correlation function at q ⃗≈0 and q ⃗≈Q⃗CDW . Based on our analysis, we propose that measuring these resonant plasmon-axion excitations around q ⃗≈0 and q ⃗≈Q⃗CDW by momentum-resolved electron energy loss spectroscopy could serve as a reliable way to detect the axionic CDW state in Weyl semimetals.

  1. Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: A partially perturbative density functional theory study

    NASA Astrophysics Data System (ADS)

    Peng, Bo; Yu, Yang-Xin

    2009-10-01

    The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.

  2. Systematic adjustment of charge densities and size of polyglycerol amines reduces cytotoxic effects and enhances cellular uptake.

    PubMed

    Hellmund, Markus; Achazi, Katharina; Neumann, Falko; Thota, Bala N S; Ma, Nan; Haag, Rainer

    2015-11-01

    Excessive cationic charge density of polyplexes during cellular uptake is still a major hurdle in the field of non-viral gene delivery. The most efficient cationic vectors such as polyethylene imine (PEI) or polyamidoamine (PAMAM) can be highly toxic and may induce strong side effects due to their high cationic charge densities. Alternatives like polyethylene glycol (PEG) are used to 'shield' these charges and thus to reduce the cytotoxic effects known for PEI/PEG-core-shell architectures. In this study, we compared the ability of hyperbranched polyglycerol amines (hPG amines) with different amine densities and molecular weights as non-viral cationic vectors for DNA delivery. By adjusting the hydroxyl to amine group ratio on varying molecular weights, we were able to perform a systematic study on the cytotoxic effects caused by the effective charge density in correlation to size. We could demonstrate that carriers with moderate charge density have a higher potential for effective DNA delivery as compared to high/low charged ones independent of their size, but the final efficiency can be optimized by the molecular weight. We analyzed the physicochemical properties and cellular uptake capacity as well as the cytotoxicity and transfection efficiency of these new vector systems.

  3. Calculation of polarization and bound charge density inside a dielectric material in triboelectric nanogenerators: Analytical and numerical study

    NASA Astrophysics Data System (ADS)

    Kim, SeongMin; Ha, Jaewook; Kim, Jin-Baek

    2016-11-01

    We analytically calculated polarization and bound charge density inside the dielectric material in metal-to-dielectric-mode triboelectric nanogenerators (TENG) where the transferred charges are collected on the bottom metal via electrostatic induction from the triboelectric charges that are generated by frictional contact. This bound charge density is associated with the surface density of states (DOS), overline{Ns(E)}. Two cases are considered here: i) for overline{Ns(E)} ≫ 1, it is calculated that the bound charge density is proportional to the dielectric constant and the work function difference between the two materials, but inversely proportional to the thickness of the dielectric material (ɛ0(ɛ2-1) (E0-W)/e \\cdot d2); ii) for overline{Ns(E)} ≪ 1 with constant overline{Ns(E)}, the bound charge density is mostly proportional to the work function difference between the materials, and inversely proportional to the thickness of the dielectric material ((ɛ2-1)x/d_{2+\\varepsilon2\\cdot x} \\cdot Ns(E)\\cdot e\\cdot (E0-W)).

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

    NASA Astrophysics Data System (ADS)

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

    2011-05-01

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

  5. Using line broadening to determine the electron density in an argon surface-wave discharge at atmospheric pressure

    SciTech Connect

    Christova, M.; Christov, L.; Castanos-Martinez, E.; Moisan, M.; Dimitrijevic, M. S.

    2008-10-22

    Broadening due to collisions with charged particles (Stark broadening ) and neutral atoms, was determined for Ar I 522.1, 549.6 and 603.2 nm spectral lines from the spectral series 3p{sup 5}nd-3p{sup 5}4p, in order to evaluate the electron density in a surface-wave discharge at atmospheric pressure.

  6. Adsorption of weak polyelectrolytes on charged nanoparticles. Impact of salt valency, pH, and nanoparticle charge density. Monte Carlo simulations.

    PubMed

    Carnal, Fabrice; Stoll, Serge

    2011-10-27

    Complex formation between a weak flexible polyelectrolyte chain and one positively charged nanoparticle in presence of explicit counterions and salt particles is investigated using Monte Carlo simulations. The influence of parameters such as the nanoparticle surface charge density, salt valency, and solution property such as the pH on the chain protonation/deprotonation process and monomer adsorption at the nanoparticle surface are systematically investigated. It is shown that the nanoparticle presence significantly modifies chain acid/base and polyelectrolyte conformational properties. The importance of the attractive electrostatic interactions between the chain and the nanoparticle clearly promotes the chain deprotonation leading, at high pH and nanoparticle charge density, to fully wrapped polyelectrolyte at the nanoparticle surface. When the nanoparticle bare charge is overcompensated by the polyelectrolyte charges, counterions and salt particles condense at the surface of the polyelectrolyte-nanoparticle complex to compensate for the excess of charges providing from the adsorbed polyelectrolyte chain. It is also shown that the complex formation is significantly affected by the salt valency. Indeed, with the presence of trivalent salt cations, competition is observed between the nanoparticle and the trivalent cations. As a result, the amount of adsorbed monomers is less important than in the monovalent and divalent case and chain conformations are different due to the collapse of polyelectrolyte segments around trivalent cations out of the nanoparticle adsorption layer.

  7. Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials.

    PubMed

    Duarte, Darío J R; de las Vallejos, Margarita M; Peruchena, Nélida M

    2010-04-01

    In this work, the intermolecular distribution of the electronic charge density in the aromatic hydrogen/halogen bonds is studied within the framework of the atoms in molecules (AIM) theory and the molecular electrostatic potentials (MEP) analysis. The study is carried out in nine complexes formed between benzene and simple lineal molecules, where hydrogen, fluorine and chlorine atoms act as bridge atoms. All the results are obtained at MP2 level theory using cc-pVTZ basis set. Attention is focused on topological features observed at the intermolecular region such as bond, ring and cage critical points of the electron density, as well as the bond path, the gradient of the density maps, molecular graphs and interatomic surfaces. The strength of the interaction increases in the following order: F[Symbol: see text]pi < Cl[Symbol: see text]pi < H[Symbol: see text]pi. Our results show that the fluorine atom has the capability to interact with the pi-cloud to form an aromatic halogen bond, as long as the donor group is highly electron withdrawing. The Laplacian topology allows us to state that the halogen atoms can act as nucleophiles as well as electrophiles, showing clearly their dual character.

  8. Counterion density profile around a charged disk: From the weak to the strong association regime

    NASA Astrophysics Data System (ADS)

    Mallarino, Juan Pablo; Téllez, Gabriel

    2015-06-01

    We present a comprehensive study of the two-dimensional one-component plasma in the cell model with charged boundaries. Starting from weak couplings through a convenient approximation of the interacting potential we were able to obtain an analytic formulation to the problem deriving the partition function, density profile, contact densities, and integrated profiles that compared well with the numerical data from Monte Carlo simulations. Additionally, we derived the exact solution for the special cases of Ξ =1 ,2 ,3 ,⋯ , finding a correspondence between those from weak couplings and the latter. Furthermore, we investigated the strong-coupling regime taking into consideration the Wigner formulation. Elaborating on this, we obtained the profile to leading order, computed the contact density values as compared to those derived in an earlier work on the contact theorem. We formulated adequately the strong-coupling regime for this system that differed from previous formulations. Ultimately, we calculated the first-order corrections and compared them against numerical results from our simulations with very good agreement; these results compared equally well in the planar limit, whose results are well known.

  9. Determination and Modeling of Error Densities in Ephemeris Prediction

    SciTech Connect

    Jones, J.P.; Beckerman, M.

    1999-02-07

    The authors determined error densities of ephemeris predictions for 14 LEO satellites. The empirical distributions are not inconsistent with the hypothesis of a Gaussian distribution. The growth rate of radial errors are most highly correlated with eccentricity ({vert_bar}r{vert_bar} = 0.63, {alpha} < 0.05). The growth rate of along-track errors is most highly correlated with the decay rate of the semimajor axis ({vert_bar}r{vert_bar} = 0.97; {alpha} < 0.01).

  10. Tests of QCD at HERA: determination of the gluon density

    SciTech Connect

    Repond, J.

    1996-12-31

    An overview is given of the various methods available to the colliding beam experiments at HERA to determine the gluon density of the proton. The article includes a description of fits to the structure function F{sub 2}, of studies of dijet and open charm production in deep inelastic scattering, of elastic and inelastic {psi} photoproduction, and of inclusive diffractive scattering. 13 refs., 8 figs.

  11. A novel determination of the local dark matter density

    NASA Astrophysics Data System (ADS)

    Catena, Riccardo; Ullio, Piero

    2010-08-01

    We present a novel study on the problem of constructing mass models for the Milky Way, concentrating on features regarding the dark matter halo component. We have considered a variegated sample of dynamical observables for the Galaxy, including several results which have appeared recently, and studied a 7- or 8-dimensional parameter space - defining the Galaxy model - by implementing a Bayesian approach to the parameter estimation based on a Markov Chain Monte Carlo method. The main result of this analysis is a novel determination of the local dark matter halo density which, assuming spherical symmetry and either an Einasto or an NFW density profile is found to be around 0.39 GeV cm-3 with a 1-σ error bar of about 7%; more precisely we find a ρDM(R0) = 0.385±0.027 GeV cm-3 for the Einasto profile and ρDM(R0) = 0.389±0.025 GeV cm-3 for the NFW. This is in contrast to the standard assumption that ρDM(R0) is about 0.3 GeV cm-3 with an uncertainty of a factor of 2 to 3. A very precise determination of the local halo density is very important for interpreting direct dark matter detection experiments. Indeed the results we produced, together with the recent accurate determination of the local circular velocity, should be very useful to considerably narrow astrophysical uncertainties on direct dark matter detection.

  12. Evaluation of negative fixed-charge density in tissue-engineered cartilage by quantitative MRI and relationship with biomechanical properties.

    PubMed

    Miyata, Shogo; Homma, Kazuhiro; Numano, Tomokazu; Tateishi, Tetsuya; Ushida, Takashi

    2010-07-01

    Applying tissue-engineered cartilage in a clinical setting requires noninvasive evaluation to detect the maturity of the cartilage. Magnetic resonance imaging (MRI) of articular cartilage has been widely accepted and applied clinically in recent years. In this study, we evaluated the negative fixed-charge density (nFCD) of tissue-engineered cartilage using gadolinium-enhanced MRI and determined the relationship between nFCD and biomechanical properties. To reconstruct cartilage tissue, articular chondrocytes from bovine humeral heads were embedded in agarose gel and cultured in vitro for up to 4 weeks. The nFCD of the cartilage was determined using the MRI gadolinium exclusion method. The equilibrium modulus was determined using a compressive stress relaxation test, and the dynamic modulus was determined by a dynamic compression test. The equilibrium compressive modulus and dynamic modulus of the tissue-engineered cartilage increased with an increase in culture time. The nFCD value--as determined with the [Gd-DTPA(2-)] measurement using the MRI technique--increased with culture time. In the regression analysis, nFCD showed significant correlations with equilibrium compressive modulus and dynamic modulus. From these results, gadolinium-enhanced MRI measurements can serve as a useful predictor of the biomechanical properties of tissue-engineered cartilage.

  13. The Peierls instability and charge density wave in one-dimensional electronic conductors

    NASA Astrophysics Data System (ADS)

    Pouget, Jean-Paul

    2016-03-01

    We review salient structural and electronic features associated with the concomitant Peierls-charge density wave (CDW) instabilities observed in most one-dimensional (1D) inorganic and organic electronic conductors. First of all, the genesis of these concepts is placed in an historical perspective. We then present basic experimental facts supporting the general description of these 1D electron-phonon coupled systems developed in the 1970s. In this framework we shall consider in particular the role of 1D fluctuations on both lattice and electronic degrees of freedom, and of the inter-chain Coulomb coupling between CDWs in stabilizing in 3D the Peierls transition at finite temperature. We also clarify, in relation with experimental findings, the various conditions of adiabaticity of the electron-phonon coupling. Finally we illustrate by recent structural measurements the pioneering work of Jacques Friedel on CDW elasticity and plasticity and CDW pinning to defects through the appearance of Friedel oscillations.

  14. Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2

    PubMed Central

    Chen, P.; Chan, Y.-H.; Fang, X.-Y.; Mo, S.-K.; Hussain, Z.; Fedorov, A.-V.; Chou, M. Y.; Chiang, T.-C.

    2016-01-01

    Charge density wave (CDW) formation, a key physics issue for materials, arises from interactions among electrons and phonons that can also lead to superconductivity and other competing or entangled phases. The prototypical system TiSe2, with a particularly simple (2 × 2 × 2) transition and no Kohn anomalies caused by electron-phonon coupling, is a fascinating but unsolved case after decades of research. Our angle-resolved photoemission measurements of the band structure as a function of temperature, aided by first-principles calculations, reveal a hitherto undetected but crucial feature: a (2 × 2) electronic order in each layer sets in at ~232 K before the widely recognized three-dimensional structural order at ~205 K. The dimensional crossover, likely a generic feature of such layered materials, involves renormalization of different band gaps in two stages. PMID:27897228

  15. Optical study of the multiple charge-density-wave transitions in ErTe3

    NASA Astrophysics Data System (ADS)

    Hu, B. F.; Cheng, B.; Yuan, R. H.; Dong, T.; Fang, A. F.; Guo, W. T.; Chen, Z. G.; Zheng, P.; Shi, Y. G.; Wang, N. L.

    2011-10-01

    We present an optical spectroscopy study on singe crystalline ErTe3, a rare-earth-element tritelluride, which experiences two successive charge-density wave (CDW) transitions at Tc1=267 K and Tc2=150 K. Two corresponding gap features, centered at 2770 cm-1 (˜343 meV) and 890 cm-1 (˜110 meV), respectively, are clearly seen in ordered state. A pronounced Drude component, which exists at all measurement temperatures, demonstrates the partial gap character of both CDW orders. About half of the unmodulated Fermi surface (FS) remains in the CDW state at the lowest measurement temperature. The study also indicates that fluctuation effect may be still prominent in this two-dimensional material.

  16. Energy dispersive x-ray diffraction of charge density waves via chemical filtering

    SciTech Connect

    Feng Yejun; Somayazulu, M. S.; Jaramillo, R.; Rosenbaum, T.F.; Isaacs, E.D.; Hu Jingzhu; Mao Hokwang

    2005-06-15

    Pressure tuning of phase transitions is a powerful tool in condensed matter physics, permitting high-resolution studies while preserving fundamental symmetries. At the highest pressures, energy dispersive x-ray diffraction (EDXD) has been a critical method for geometrically confined diamond anvil cell experiments. We develop a chemical filter technique complementary to EDXD that permits the study of satellite peaks as weak as 10{sup -4} of the crystal Bragg diffraction. In particular, we map out the temperature dependence of the incommensurate charge density wave diffraction from single-crystal, elemental chromium. This technique provides the potential for future GPa pressure studies of many-body effects in a broad range of solid state systems.

  17. Possibility of charge density wave transition in a SrPt2Sb2 superconductor

    NASA Astrophysics Data System (ADS)

    Ibuka, Soshi; Imai, Motoharu

    2016-04-01

    The first-order transition at T 0  =  270 K for the platinum-based SrPt2Sb2 superconductor was investigated using x-ray diffraction and magnetic susceptibility measurements. When polycrystalline SrPt2Sb2 was cooled down through T 0, the structure was transformed from monoclinic to a modulated orthorhombic structure, and no magnetic order was formed, which illustrates the possibility of a charge density wave (CDW) transition at T 0. SrPt2Sb2 can thus be a new example to examine the interplay of CDW and superconductivity in addition to SrPt2As2, BaPt2As2, and LaPt2Si2. It is unique that the average structure of the low-temperature phase has higher symmetry than that of the high-temperature phase.

  18. Dual nature of a charge-density-wave transition on In/Cu(001)

    NASA Astrophysics Data System (ADS)

    Nakagawa, T.; Okuyama, H.; Nishijima, M.; Aruga, T.; Yeom, H. W.; Rotenberg, E.; Krenzer, B.; Kevan, S. D.

    2003-06-01

    A surface phase transition on In/Cu(001) with In coverage of 0.63 was studied. The structural analysis shows that the reversible phase transition at 405 K between the high-temperature (2×2) and the low-temperature (2(2)×2(2))R45° phases belongs to an order-disorder type. The angle-resolved photoemission experiment shows that the low-temperature phase is stabilized by the partial gap formation at the Fermi surface, indicating that the transition is due to the Peierls-type Fermi-surface nesting. While the above observations point to a strong-coupling charge-density-wave (SCDW) scenario, the temperature-dependent behavior of the gap is in better agreement with the weak-coupling CDW theory. Thus, the results serve the first experimental characterization of the CDW transition driven cooperatively by electronic and lattice entropies.

  19. Anomalous Magnetic Field Dependence of Charge Carrier Density in Ferromagnetic Semiconductors

    NASA Astrophysics Data System (ADS)

    Kuivalainen, P.; Sinkkonen, J.; Stubb, T.

    1980-01-01

    This paper reports calculations of temperature and magnetic field dependent thermal and optical activation energies of a shallow donor state and the energy of the conduction band edge in a ferromagnetic semiconductor. The formation of the bound magnetic polaron (BMP), i.e., a magnetically polarized cluster associated with the donor electron, is taken into account. The solution of a set of coupled equations for the energy of a donor electron and for the local non-uniform magnetization around the donor center indicates that the activation energies have their maxima near the Curie temperature and decrease with the application of a magnetic field. This decrease leads to a strong magnetic field dependence of the charge carrier density nc explains well the giant negative magnetoresistance of EuSe observed experimentally at low temperatures.

  20. Nb S3 : A unique quasi-one-dimensional conductor with three charge density wave transitions

    NASA Astrophysics Data System (ADS)

    Zybtsev, S. G.; Pokrovskii, V. Ya.; Nasretdinova, V. F.; Zaitsev-Zotov, S. V.; Pavlovskiy, V. V.; Odobesco, A. B.; Pai, Woei Wu; Chu, M.-W.; Lin, Y. G.; Zupanič, E.; van Midden, H. J. P.; Šturm, S.; Tchernychova, E.; Prodan, A.; Bennett, J. C.; Mukhamedshin, I. R.; Chernysheva, O. V.; Menushenkov, A. P.; Loginov, V. B.; Loginov, B. A.; Titov, A. N.; Abdel-Hafiez, M.

    2017-01-01

    We review the features of the charge density wave (CDW) conductor Nb S3 (phase II) and include several additional results from transport, compositional, and structural studies. Particularly, we highlight three central results: (1) In addition to the previously reported CDW transitions at TP 1=360 K and TP 2=150 K , a third CDW transition occurs at a much higher temperature TP 0≈620 -650 K ; evidence for the nonlinear conductivity of this CDW is presented. (2) We show that the CDW associated with the TP 2 transition arises from S vacancies acting as donors. Such a CDW transition has not been observed before. (3) We demonstrate the exceptional coherence of the TP 1 CDW at room temperature. The effects of uniaxial strain on the CDW transition temperature and transport are reported.

  1. Charge-Density Wave in Ca-Intercalated Bilayer Graphene Induced by Commensurate Lattice Matching

    NASA Astrophysics Data System (ADS)

    Shimizu, Ryota; Sugawara, Katsuaki; Kanetani, Kohei; Iwaya, Katsuya; Sato, Takafumi; Takahashi, Takashi; Hitosugi, Taro

    2015-04-01

    We report the emergence of a charge-density wave (CDW) in Ca-intercalated bilayer graphene (C6Ca C6 ), the thinnest limit of superconducting C6Ca , observed by low-temperature, high-magnetic-field scanning tunneling microscopy or spectroscopy, and angle-resolved photoemission spectroscopy. While the possible superconductivity was not observed in epitaxially grown C6Ca C6 on a SiC substrate, a CDW order different from that observed on the surface of bulk C6Ca was observed. It is inferred that the CDW state is induced by the potential modulation due to the commensurate lattice matching between the C6Ca C6 film and the SiC substrate.

  2. Persistent order due to transiently enhanced nesting in an electronically excited charge density wave

    PubMed Central

    Rettig, L.; Cortés, R.; Chu, J.-H.; Fisher, I. R.; Schmitt, F.; Moore, R. G.; Shen, Z.-X.; Kirchmann, P. S.; Wolf, M.; Bovensiepen, U.

    2016-01-01

    Non-equilibrium conditions may lead to novel properties of materials with broken symmetry ground states not accessible in equilibrium as vividly demonstrated by non-linearly driven mid-infrared active phonon excitation. Potential energy surfaces of electronically excited states also allow to direct nuclear motion, but relaxation of the excess energy typically excites fluctuations leading to a reduced or even vanishing order parameter as characterized by an electronic energy gap. Here, using femtosecond time- and angle-resolved photoemission spectroscopy, we demonstrate a tendency towards transient stabilization of a charge density wave after near-infrared excitation, counteracting the suppression of order in the non-equilibrium state. Analysis of the dynamic electronic structure reveals a remaining energy gap in a highly excited transient state. Our observation can be explained by a competition between fluctuations in the electronically excited state, which tend to reduce order, and transiently enhanced Fermi surface nesting stabilizing the order. PMID:26804717

  3. Charge density wave modulation and gap measurements in CeTe3

    NASA Astrophysics Data System (ADS)

    Ralević, U.; Lazarević, N.; Baum, A.; Eiter, H.-M.; Hackl, R.; Giraldo-Gallo, P.; Fisher, I. R.; Petrovic, C.; Gajić, R.; Popović, Z. V.

    2016-10-01

    We present a study of charge density wave (CDW) ordering in CeTe3 at room temperature using a scanning tunneling microscope and Raman spectroscopy. Two characteristic CDW ordering wave vectors obtained from the Fourier analysis are assessed to be | c*-q |=4.19 nm-1 and |q | =10.26 nm-1 where | c*|=2 π /c is the reciprocal lattice vector. The scanning tunneling spectroscopy measurements, along with inelastic light (Raman) scattering measurements, show a CDW gap Δmax of approximately 0.37 eV. In addition to the CDW modulation, we observe an organization of the Te sheet atoms in an array of alternating V- and N-shaped groups along the CDW modulation, as predicted in the literature.

  4. Chiral and nonchiral edge states in quantum Hall systems with charge density modulation

    NASA Astrophysics Data System (ADS)

    Szumniak, Paweł; Klinovaja, Jelena; Loss, Daniel

    2016-06-01

    We consider a system of weakly coupled wires with quantum Hall effect (QHE) and in the presence of a spatially periodic modulation of the chemical potential along the wire, equivalent to a charge density wave (CDW). We investigate the competition between the two effects which both open a gap. We show that by changing the ratio between the amplitudes of the CDW modulation and the tunneling between wires, one can switch between nontopological CDW-dominated phase to topological QHE-dominated phase. Both phases host edge states of chiral and nonchiral nature robust to on-site disorder. However, only in the topological phase, the edge states are immune to disorder in the phase shifts of the CDWs. We provide analytical solutions for filling factor ν =1 and study numerically effects of disorder as well as present numerical results for higher filling factors.

  5. Thermodynamic and critical properties of the charge density wave system ErTe3

    NASA Astrophysics Data System (ADS)

    Saint-Paul, M.; Remenyi, G.; Guttin, C.; Lejay, P.; Monceau, P.

    2017-01-01

    We present specific heat and ultrasonic measurements on the rare earth tritelluride ErTe3 compound. Thermodynamic anomalies are observed at the upper charge density wave (CDW) phase transition TCDW1=265 K and the second one at TCDW2=155 K. Similar critical behaviors are found at both CDW phase transitions and that we tentatively described in terms of the 3D XY model. Different anisotropic stress dependences ∂TCDW1 / ∂σii and ∂TCDW2 / ∂σii are found at the two successive CDW phase transitions. Magnitude of the elastic constant anomalies at TCDW2 is ten times smaller than that at TCDW1. Anomalies in the elastic constants at the upper CDW TCDW1 exhibit two dimensional features in the layer planes while in contrast a three dimensional behavior is observed at TCDW2.

  6. Descreened Fröhlich mode in charge density wave systems

    NASA Astrophysics Data System (ADS)

    Baier, T.; Wonneberger, W.

    1989-11-01

    The Fukuyama-Lee-Rice approach to the a.c. response problem of pinned charge density waves in quasi one-dimensional solids requires perfect screening by quasi particles. We account for descreening at low temperatures by using a frequency dependent damping function appearing only in internal lines of the phason propagator. It is shown that this procedure agrees with Littlewood's prescription of descreening. Phason self energies are evaluated within the self-consistent Born approximation for strong and weak pinning. Quantitative results for σ(ω)are obtained for spatial dimensions d = 1 and d = 3. Two new frequency scales appear in σ(ω): the dielectric screening frequency of the quasi particles and the frequency of the longitudinal optical phason. The latter frequency modifies the pinning frequency and its concentration dependence and the former the low frequency tail of the Fröhlich mode absorption profile Re σ(ω).

  7. Charge density wave modulation and gap measurements in CeTe3

    DOE PAGES

    Ralevic, U.; Lazarevic, N.; Baum, A.; ...

    2016-10-14

    Here, we present a study of charge density wave (CDW) ordering in CeTe3 at room temperature using a scanning tunneling microscope and Raman spectroscopy. Two characteristic CDW ordering wave vectors obtained from the Fourier analysis are assessed to be |c* – q|=4.19nm–1 and |q|=10.26nm–1 where |c*|=2π/c is the reciprocal lattice vector. The scanning tunneling spectroscopy measurements, along with inelastic light (Raman) scattering measurements, show a CDW gap Δmax of approximately 0.37 eV. In addition to the CDW modulation, we observe an organization of the Te sheet atoms in an array of alternating V- and N-shaped groups along the CDW modulation,more » as predicted in the literature.« less

  8. Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2

    NASA Astrophysics Data System (ADS)

    Chen, P.; Chan, Y.-H.; Fang, X.-Y.; Mo, S.-K.; Hussain, Z.; Fedorov, A.-V.; Chou, M. Y.; Chiang, T.-C.

    2016-11-01

    Charge density wave (CDW) formation, a key physics issue for materials, arises from interactions among electrons and phonons that can also lead to superconductivity and other competing or entangled phases. The prototypical system TiSe2, with a particularly simple (2 × 2 × 2) transition and no Kohn anomalies caused by electron-phonon coupling, is a fascinating but unsolved case after decades of research. Our angle-resolved photoemission measurements of the band structure as a function of temperature, aided by first-principles calculations, reveal a hitherto undetected but crucial feature: a (2 × 2) electronic order in each layer sets in at ~232 K before the widely recognized three-dimensional structural order at ~205 K. The dimensional crossover, likely a generic feature of such layered materials, involves renormalization of different band gaps in two stages.

  9. Synthetic polycations with controlled charge density and molecular weight as building blocks for biomaterials.

    PubMed

    Kleinberger, Rachelle M; Burke, Nicholas A D; Zhou, Christal; Stöver, Harald D H

    2016-01-01

    A series of polycations prepared by RAFT copolymerization of N-(3-aminopropyl)methacrylamide hydrochloride (APM) and N-(2-hydroxypropyl)methacrylamide, with molecular weights of 15 and 40 kDa, and APM content of 10-75 mol%, were tested as building blocks for electrostatically assembled hydrogels such as those used for cell encapsulation. Complexation and distribution of these copolymers within anionic calcium alginate gels, as well as cytotoxicity, cell attachment, and cell proliferation on surfaces grafted with the copolymers were found to depend on composition and molecular weight. Copolymers with lower cationic charge density and lower molecular weight showed less cytotoxicity and cell adhesion, and were more mobile within alginate gels. These findings aid in designing improved polyelectrolyte complexes for use as biomaterials.

  10. Distinct surface and bulk charge density waves in ultrathin 1 T -Ta S2

    NASA Astrophysics Data System (ADS)

    He, Rui; Okamoto, Junichi; Ye, Zhipeng; Ye, Gaihua; Anderson, Heidi; Dai, Xia; Wu, Xianxin; Hu, Jiangping; Liu, Yu; Lu, Wenjian; Sun, Yuping; Pasupathy, Abhay N.; Tsen, Adam W.

    2016-11-01

    We employ low-frequency Raman spectroscopy to study the nearly commensurate (NC) to commensurate (C) charge density wave (CDW) transition in 1 T -Ta S2 ultrathin flakes protected from oxidation. We identify additional modes originating from C-phase CDW phonons that are distinct from those seen in bulk 1 T -Ta S2 . We attribute these to CDW modes from the surface layers. By monitoring individual modes with temperature, we find that surfaces undergo a separate, low-hysteresis NC-C phase transition that is decoupled from the transition in the bulk layers. This indicates the activation of a secondary phase nucleation process in the limit of weak interlayer interaction, which can be understood from energy considerations.

  11. 3. QUANTUM DOTS AND WELLS, MESOSCOPIC NETWORKS : Submicron charge-density-wave devices

    NASA Astrophysics Data System (ADS)

    van der Zant, H. J. S.; Markovic, N.; Slot, E.

    2001-10-01

    We review our fabrication methods to produce submicron charge-density-wave (CDW) structures and present measurements of CDW dynamics on a microscopic scale. Our data show that mesoscopic CDW dynamics is different from bulk behavior. We have studied current-conversion and found a size-effect that can not be accounted for by existing models. An explanation might be that the removal and addition of wave fronts becomes correlated in time when probe spacing is reduced below a few µm. On small segments we occasionally observe negative differential resistance in the I(V) characteristics and sometimes the resistance may even become negative. We believe that the interplay between CDW deformations (strain) and quasi-particles may yield non-equilibrium effects that play a crucial role in this new phenomenon. No detailed theoretical calculations are available. Our measurements clearly show the need of a microscopic model for CDW dynamics.

  12. Persistent order due to transiently enhanced nesting in an electronically excited charge density wave

    SciTech Connect

    Rettig, L.; Cortés, R.; Chu, J. -H.; Fisher, I. R.; Schmitt, F.; Moore, R. G.; Shen, Z. -X.; Kirchmann, P. S.; Wolf, M.; Bovensiepen, U.

    2016-01-25

    Non-equilibrium conditions may lead to novel properties of materials with broken symmetry ground states not accessible in equilibrium as vividly demonstrated by non-linearly driven mid-infrared active phonon excitation. Potential energy surfaces of electronically excited states also allow to direct nuclear motion, but relaxation of the excess energy typically excites fluctuations leading to a reduced or even vanishing order parameter as characterized by an electronic energy gap. Here, using femtosecond time-and angle-resolved photoemission spectroscopy, we demonstrate a tendency towards transient stabilization of a charge density wave after near-infrared excitation, counteracting the suppression of order in the non-equilibrium state. Analysis of the dynamic electronic structure reveals a remaining energy gap in a highly excited transient state. In conclusion, our observation can be explained by a competition between fluctuations in the electronically excited state, which tend to reduce order, and transiently enhanced Fermi surface nesting stabilizing the order.

  13. The amplitudes and the structure of the charge density wave in YBCO.

    PubMed

    Kharkov, Y A; Sushkov, O P

    2016-10-10

    We find unknown s- and d-wave amplitudes of the recently discovered charge density wave (CDW) in underdoped cuprates. To do so we perform a combined analysis of experimental data for ortho-II YBa2Cu3Oy. The analysis includes data on nuclear magnetic resonance, resonant inelastic X-ray scattering, and hard X-ray diffraction. The amplitude of doping modulation found in our analysis is 3.5 · 10(-3) in a low magnetic field and T = 60 K, the amplitude is 6.5 · 10(-3) in a magnetic field of 30T and T = 1.3 K. The values are in units of elementary charge per unit cell of a CuO2 plane. We show that the data rule out a checkerboard pattern, and we also show that the data might rule out mechanisms of the CDW which do not include phonons.

  14. Charging of mesospheric particles - Implications for electron density and particle coagulation

    NASA Technical Reports Server (NTRS)

    Jensen, Eric J.; Thomas, Gary E.

    1991-01-01

    The relationship between N(e) and mesospheric aerosols near the mesopause is studied. The full distribution of charges on mesospheric aerosols is calculated, including dust and ice particles with radii ranging from 1 to 400 nm. The N(e) and ion density N(i) are obtained and ionization height profiles are calculated. The effects of dust and ice particles on N(e) and N(i) are studied for a wide range of assumed conditions. The results indicate that aerosol concentrations associated with visible polar mesospheric clouds are unlikely to cause a severe N(e) depletion. The pronounced 'bite-out' of N(e) at about 87 km in the summertime may be caused by a large concentration of small ice particles in a narrow cold layer near the mesosphere. Net negative charge on mesospheric aerosols may severely inihibit coagulation, so that mesospheric dust would not grow significantly. A higher supersaturation with respect to water vapor would be needed for heterogeneous nucleation of ice crystals.

  15. Density functional study of the oxidation of small neutral and charged silver clusters.

    PubMed

    Pereiro, M; Botana, J; Baldomir, D; Serantes, D; Arias, J E

    2010-04-01

    We have studied the energetic and structural stability of the interaction of molecular oxygen with small neutral, anionic and cationic silver clusters, Ag(n) (3 < or = n < or = < 8). The calculations have been carried out using a linear combination of atomic Gaussian-type orbitals within the density functional theory as it is implemented in the demon-ks3.5 code. The O2 molecule has been placed in different positions surrounding the cluster, in order to increase the configurational space of the structural minima. We have found that the oxidized cation and neutral clusters undergo a 2D-3D structural transition even before than the nonoxidized counterparts. Moreover, our results show that the adsorption energies on the cationic and neutral silver oxide clusters manifest an odd-even alternation pattern. Likewise, the average magnetic moment of the O2 radical in the charged and neutral silver environment tends to be greater than the charged and neutral bare diatomic oxygen molecule.

  16. The amplitudes and the structure of the charge density wave in YBCO

    NASA Astrophysics Data System (ADS)

    Kharkov, Y. A.; Sushkov, O. P.

    2016-10-01

    We find unknown s- and d-wave amplitudes of the recently discovered charge density wave (CDW) in underdoped cuprates. To do so we perform a combined analysis of experimental data for ortho-II YBa2Cu3Oy. The analysis includes data on nuclear magnetic resonance, resonant inelastic X-ray scattering, and hard X-ray diffraction. The amplitude of doping modulation found in our analysis is 3.5 · 10‑3 in a low magnetic field and T = 60 K, the amplitude is 6.5 · 10‑3 in a magnetic field of 30T and T = 1.3 K. The values are in units of elementary charge per unit cell of a CuO2 plane. We show that the data rule out a checkerboard pattern, and we also show that the data might rule out mechanisms of the CDW which do not include phonons.

  17. Phase transitions to dipolar clusters and charge density waves in high Tc superconductors

    NASA Astrophysics Data System (ADS)

    Saarela, M.; Kusmartsev, F. V.

    2017-02-01

    We show that doping of hole charge carriers leads to formation of electric dipolar clusters in cuprates. They are created by many-body interactions between the dopant ion outside and holes inside the CuO planes. Because of the two-fold degeneracy holes in the CuO plane cluster into four-particles resonance valence bond plaquettes bound with dopant ions. Such dipoles may order into charge-density waves (CDW) or stripes or form a disordered state depending on doping and temperature. The lowest energy of the ordered system corresponds to a local anti-ferroelectric ordering. The mobility of individual disordered dipoles is very low at low temperatures and they prefer first to bind into dipole-dipole pairs. Electromagnetic radiation interacts strongly with electric dipoles and when the sample is subjected to it the mobility changes significantly. This leads to a fractal growth of dipolar clusters. The existence of electric dipoles and CDW induce two phase transitions with increasing temperature, melting of the ordered state and disappearance of the dipolar state. Ferroelectricity at low doping is a natural consequence of such dipole moments. We develop a theory based on two-level systems and dipole-dipole interaction to explain the behavior of the polarization as a function of temperature and electric field.

  18. High-resolution synchrotron data collection for charge-density work at 100 and 20 K.

    PubMed

    Luger, Peter; Messerschmidt, Marc; Scheins, Stephan; Wagner, Armin

    2004-09-01

    For the measurement of very accurate high-resolution X-ray data for charge-density work, synchrotron beamlines provide a bright radiation source of outstanding properties. Most important are the very high primary intensity and the possibility of choosing hard radiation with lambda approximately 0.5 A or even shorter. This together with area detection and a stable low-temperature device means that accurate and large data sets can be measured in a short time. A number of data collections are reported, which were carried out at the beamlines F1 and D3 of Hasylab (DESY, Hamburg) first at 100 K and later at 15-20 K, demonstrating the quality of the measured intensities. A low temperature of around 20 K was obtained at beamline D3 with a double-stage closed-cycle helium cryostat where the standard beryllium cylinder of the vacuum chamber was replaced by a 0.1 mm Kapton film. Comparison of different data sets measured for a strychnine crystal demonstrated how I/sigma ratios favorably improve if synchrotron radiation at a low temperature of 15 K was used. Synchrotron-based studies on several biologically active compounds are briefly summarized and a synchrotron experiment of an otherwise not sufficiently diffracting crystal of a tetraphenyl barbaralane derivative is described in detail. Atomic volumes and charges of a highly substituted C(60) fullerene are reported derived from a synchrotron data set of more than 350000 reflections.

  19. The amplitudes and the structure of the charge density wave in YBCO

    PubMed Central

    Kharkov, Y. A.; Sushkov, O. P.

    2016-01-01

    We find unknown s- and d-wave amplitudes of the recently discovered charge density wave (CDW) in underdoped cuprates. To do so we perform a combined analysis of experimental data for ortho-II YBa2Cu3Oy. The analysis includes data on nuclear magnetic resonance, resonant inelastic X-ray scattering, and hard X-ray diffraction. The amplitude of doping modulation found in our analysis is 3.5 · 10−3 in a low magnetic field and T = 60 K, the amplitude is 6.5 · 10−3 in a magnetic field of 30T and T = 1.3 K. The values are in units of elementary charge per unit cell of a CuO2 plane. We show that the data rule out a checkerboard pattern, and we also show that the data might rule out mechanisms of the CDW which do not include phonons. PMID:27721385

  20. Simultaneous liquid viscosity and density determination with piezoelectric unimorph cantilevers

    NASA Astrophysics Data System (ADS)

    Shih, Wan Y.; Li, Xiaoping; Gu, Huiming; Shih, Wei-Heng; Aksay, Ilhan A.

    2001-01-01

    We have examined both experimentally and theoretically a piezoelectric unimorph cantilever as a liquid viscosity-and-density sensor. The fabricated piezoelectric unimorph consisted of a PbOṡZrO2ṡTiO2 (PZT) layer on a thin stainless-steel plate. In addition to a driving electrode, a sensing electrode was placed on top of the PZT layer, permitting the direct measurement of the resonance frequency. The cantilever was tested using water-glycerol solutions of different compositions. In all three of the tested modes, the resonance frequency decreased while the width of the resonance peak increased with increasing glycerol content. To account for the liquid effect, we consider the cantilever as a sphere of radius R oscillating in a liquid. By including the high and low frequency terms in the induced mass and the damping coefficient of the liquid, we show that for a given liquid density and viscosity the oscillating-sphere model predicts a resonance frequency and peak width that closely agree with experiment. Furthermore, the viscosity and the density of a liquid have been determined simultaneously using the experimentally measured resonance frequency and peak width as inputs to the oscillating-sphere model. The calculated liquid viscosity and density closely agreed with the known values, indicating that our cantilever-based sensor is effective in determining viscosity and density, simultaneously. We also show that scaling analysis predicts an increase in the width of the resonance peak with decreasing cantilever size, an observation in agreement with the large peak widths observed for microcantilevers.

  1. Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials.

    PubMed

    Rauhalahti, Markus; Taubert, Stefan; Sundholm, Dage; Liégeois, Vincent

    2017-03-08

    Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X6(2+) with X = F, Cl, Br, I, At, SeH, SeMe, TeH, TeMe, and SbH2. The current densities have been calculated using the gauge-including magnetically induced current (GIMIC) method, which has been interfaced to the Gaussian electronic structure code rendering current density calculations using effective core potentials (ECP) feasible. Relativistic effects on the ring-current strengths have been assessed by employing ECP calculations of the current densities. Comparison of the ring-current strengths obtained in calculations on C6At6 and C6At6(2+) using relativistic and non-relativistic ECPs show that scalar relativistic effects have only a small influence on the ring-current strengths. Comparisons of the ring-current strengths and ring-current profiles show that the C6I6(2+), C6At6(2+), C6(SeH)6(2+), C6(SeMe)6(2+), C6(TeH)6(2+), C6(TeMe)6(2+), and C6(SbH2)6(2+) dications are doubly aromatic sustaining spatially separated ring currents in the carbon ring and in the exterior of the molecule. The C6I6(+) radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.

  2. Monodisperse TiO2 Spheres with High Charge Density and Their Self-Assembly.

    PubMed

    Xia, Hongbo; Wu, Suli; Su, Xin; Zhang, Shufen

    2017-01-03

    Titanium dioxide (TiO2 ) spheres are potential candidates to fabricate three-dimensional (3D) photonic crystals owing to their high refractive index and low absorption in the visible and near-infrared regions. Here, TiO2 spheres with both high surface charge density and uniform size, which are necessary for the self-assembly of TiO2 spheres, have been prepared by means of sol-gel methods in ethanol in the presence of thioglycolic acid as ligand. Thioglycolic acid, which contains two functional groups, not only acts as coordinating ligand for stabilizing and controlling the growth of TiO2 spheres but also endows the resulting TiO2 spheres with high charge density as based on ζ-potential analysis when the pH of the TiO2 aqueous dispersion was 6.5 or higher. The SEM images illustrate that the diameter of the prepared TiO2 spheres can be tuned from 100 to 300 nm by simply controlling the concentration of H2 O. FTIR spectra confirm that thioglycolic acid bonded to the surface of TiO2 spheres through carboxylic groups. As anticipated, the obtained TiO2 spheres could self-assemble to form a 3D opal photonic crystal structure by means of a simple gravity sedimentation method. Then the TiO2 spheres in the 3D opal photonic crystal structure were able to transform into a pure anatase phase by annealing at different temperatures.

  3. Quantum Tunneling of Charge-Density Waves in Quasi One-Dimensional Conductors

    NASA Astrophysics Data System (ADS)

    Miller, John Harris, Jr.

    The charge-density wave (CDW) dynamics of the linear chain compound orthorhombic TaS(,3) is characterized by extensive measurements of dc conductivity, ac admittance, direct mixing, harmonic mixing, second harmonic generation, and third harmonic generation as functions of dc bias voltage, applied frequencies, and, in some cases, the amplitude of an additional ac signal. Measurements of the direct and harmonic mixing responses of NbSe(,3) are also reported. The results are analyzed in terms of an extension of the tunneling theory of CDW depinning, proposed by John Bardeen, coupled to the theory of photon-assisted tunneling (PAT). Where possible, the results are also compared with predictions of the classical overdamped oscillator model of CDW transport. The tunneling model is shown to provide a complete and semiquantitative interpretation of the entire small -signal ac dynamics at megahertz frequencies, using only the measured dc I-V curve and an experimentally inferred frequency-voltage scaling parameter, and also accounts for much of the large-signal behavior studied thus far. The observation of both an induced ac harmonic mixing current and a third harmonic generation current whose amplitudes peak at output frequencies far below the measured "cross -over frequency" for ac conductivity agrees with the phenomenological tunneling model, but is in serious disagreement with the classical overdamped oscillator model of CDW motion. Furthermore, the absence of any observed quadrature component in the harmonic mixing response, even though the measured linear response at the applied frequencies has substantial frequency -dependent in-phase and quadrature components, is probably impossible to reconcile with any classical theory. The results reported here thus provide compelling evidence in favor of collective, coherent quantum tunneling as the mechanism of charge-density wave depinning, and indicate that macroscopic quantum effects are observed in the megahertz frequency

  4. a Strong-Coupling Theory of Charge-Density Wave Transitions.

    NASA Astrophysics Data System (ADS)

    Simons, Adrian L.

    The work in this thesis is motivated by a desire to understand structural phase transitions in solids. The interest in this work grew out of the earlier work of Chandra M. Varma, Werner Weber, and their coworkers. They made use of the nonorthogonal tight-binding method to develop a theory of the electron-phonon interaction and phonon dispersion suitable to transition metals and transition metal compounds. The thesis is divided into three parts. In Part I, I have calculated the anisotropy of the electron-phonon contribution to the many-body enhancement factor, (lamda), in niobium. This was done by extensively modifying the computational procedures used by Varma, Weber, and coworkers, for calculating the Fermi surface average of the square of the electron-phonon coupling constant, . (lamda) is a closely related quantity which can be calculated from . The results agree with experiment better than any other existing calculations. In Part II, I have used the computational procedures of Varma and Weber for computing phonon dispersion in transition metals to perform a microscopic calculation of the phonon dispersion in Nb-Zr alloys. I have been able to show that the BCC-(omega) phase transition, which occurs in these alloys, is an electronically driven transition resulting from topological features of the Fermi surface. This calculation was the first microscopic calculation of a charge-density wave. In Part III, a microscopic strong-coupling theory of charge-density wave transitions is developed. It is shown that the strong wavevector dependence of the anharmonic electron-phonon interactions and mode-mode coupling result in a strong depression of the transition temperature. The strong-coupling theory thus explains the order of magnitude discrepancy between experiment and the usual weak-coupling theory.

  5. SEMICONDUCTOR TECHNOLOGY: Influence of nitrogen dose on the charge density of nitrogen-implanted buried oxide in SOI wafers

    NASA Astrophysics Data System (ADS)

    Zhongshan, Zheng; Zhongli, Liu; Ning, Li; Guohua, Li; Enxia, Zhang

    2010-02-01

    To harden silicon-on-insulator (SOI) wafers fabricated using separation by implanted oxygen (SIMOX) to total-dose irradiation, the technique of nitrogen implantation into the buried oxide (BOX) layer of SIMOX wafers can be used. However, in this work, it has been found that all the nitrogen-implanted BOX layers reveal greater initial positive charge densities, which increased with increasing nitrogen implantation dose. Also, the results indicate that excessively large nitrogen implantation dose reduced the radiation tolerance of BOX for its high initial positive charge density. The bigger initial positive charge densities can be ascribed to the accumulation of implanted nitrogen near the Si-BOX interface after annealing. On the other hand, in our work, it has also been observed that, unlike nitrogen-implanted BOX, all the fluorine-implanted BOX layers show a negative charge density. To obtain the initial charge densities of the BOX layers, the tested samples were fabricated with a metal-BOX-silicon (MBS) structure based on SIMOX wafers for high-frequency capacitance-voltage (C-V) analysis.

  6. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.

    PubMed

    Zhang, Lixian; Ying, Fuming; Wu, Wei; Hiberty, Philippe C; Shaik, Sason

    2009-01-01

    To characterize the nature of bonding we derive the topological properties of the electron charge density of a variety of bonds based on ab initio valence bond methods. The electron density and its associated Laplacian are partitioned into covalent, ionic, and resonance components in the valence bond spirit. The analysis provides a density-based signature of bonding types and reveals, along with the classical covalent and ionic bonds, the existence of two-electron bonds in which most of the bonding arises from the covalent-ionic resonance energy, so-called charge-shift bonds. As expected, the covalent component of the Laplacian at the bond critical point is found to be largely negative for classical covalent bonds. In contrast, for charge-shift bonds, the covalent part of the Laplacian is small or positive, in agreement with the weakly attractive or repulsive character of the covalent interaction in these bonds. On the other hand, the resonance component of the Laplacian is always negative or nearly zero, and it increases in absolute value with the charge-shift character of the bond, in agreement with the decrease of kinetic energy associated with covalent-ionic mixing. A new interpretation of the topology of the total density at the bond critical point is proposed to characterize covalent, ionic, and charge-shift bonding from the density point of view.

  7. 42 CFR 405.507 - Illustrations of the application of the criteria for determining reasonable charges.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 42 Public Health 2 2010-10-01 2010-10-01 false Illustrations of the application of the criteria for determining reasonable charges. 405.507 Section 405.507 Public Health CENTERS FOR MEDICARE... THE AGED AND DISABLED Criteria for Determining Reasonable Charges § 405.507 Illustrations of...

  8. 42 CFR 405.507 - Illustrations of the application of the criteria for determining reasonable charges.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 42 Public Health 2 2011-10-01 2011-10-01 false Illustrations of the application of the criteria for determining reasonable charges. 405.507 Section 405.507 Public Health CENTERS FOR MEDICARE... THE AGED AND DISABLED Criteria for Determining Reasonable Charges § 405.507 Illustrations of...

  9. 42 CFR 405.507 - Illustrations of the application of the criteria for determining reasonable charges.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 42 Public Health 2 2013-10-01 2013-10-01 false Illustrations of the application of the criteria for determining reasonable charges. 405.507 Section 405.507 Public Health CENTERS FOR MEDICARE... THE AGED AND DISABLED Criteria for Determining Reasonable Charges § 405.507 Illustrations of...

  10. 42 CFR 405.507 - Illustrations of the application of the criteria for determining reasonable charges.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 42 Public Health 2 2012-10-01 2012-10-01 false Illustrations of the application of the criteria for determining reasonable charges. 405.507 Section 405.507 Public Health CENTERS FOR MEDICARE... THE AGED AND DISABLED Criteria for Determining Reasonable Charges § 405.507 Illustrations of...

  11. 42 CFR 405.507 - Illustrations of the application of the criteria for determining reasonable charges.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 42 Public Health 2 2014-10-01 2014-10-01 false Illustrations of the application of the criteria for determining reasonable charges. 405.507 Section 405.507 Public Health CENTERS FOR MEDICARE... THE AGED AND DISABLED Criteria for Determining Reasonable Charges § 405.507 Illustrations of...

  12. Spectroscopic analysis and charge transfer interaction studies of 4-benzyloxy-2-nitroaniline insecticide: A density functional theoretical approach

    NASA Astrophysics Data System (ADS)

    Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

    2015-01-01

    A widespread exploration on the intra-molecular charge transfer interaction through an efficient π-conjugated path from a strong electron-donor group (amino) to a strong electron-acceptor group (nitro) has been carried out using FTIR, FT-Raman, UV-Vis, fluorescence and NMR spectra on insecticide compound 4-benzyloxy-2-nitroaniline. Density functional theory method is used to determine optimized molecular geometry, harmonic vibrational wavenumbers and intensities using 6-311G(d,p) basis set by means of Gaussian 09W program suit. A comprehensive investigation on the sp2 to sp3 hybridization and non-planarity property has been performed. Natural bond orbital analysis is used to study the existence of C-H⋯O, N-H⋯O and C-H⋯π proper and improper hydrogen bonds. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule. A complete assignment of the experimental absorption peaks in the ultraviolet region has also been performed. Isotropic chemical shifts of 13C, 1H, 15N and 18O NMR and nuclear spin-spin coupling constants have been computed using the gauge-invariant atomic orbital method. The biological activity of substituent amino and nitro groups are evident from the hydrogen bonds through which the target amino acids are linked to the drug as evidenced from molecular docking.

  13. Local structure and vibrational properties of alpha-Pu, alpha-Uand the alpha-U charge density wave

    SciTech Connect

    Nelson, E.J.; Allen, P.G.; Blobaum, K.J.M.; Wall, W.A.; Booth, C.H.

    2004-08-10

    The local atomic environment and vibrational properties of atoms in monoclinic pure {alpha}-plutonium as well as orthorhombic pure a-uranium and its low-temperature charge-density-wave (CDW) modulation are examined by extended x-ray absorption fine structure spectroscopy (EXAFS). Pu L{sub III}-edge and U L{sub III}-edge EXAFS data measured at low temperatures verify the crystal structures of {alpha}-U and {alpha}-Pu samples previously determined by x-ray diffraction and neutron scattering. Debye-Waller factors from temperature-dependent EXAFS measurements are fit with a correlated Debye model. The observed Pu-Pu bond correlated Debye temperature of {theta}{sub cD}({alpha}-Pu) = 162 {+-} 5 K for the pure {alpha}-Pu phase agrees with our previous measurement of the correlated Debye temperature of the gallium-containing {alpha}{prime}-Pu phase in a mixed phase 1.9 at% Ga-doped {alpha}{prime}-Pu/{delta}-Pu alloy. The temperature dependence of the U-U nearest neighbor Debye-Waller factor exhibits a sharp discontinuity in slope near T{sub CDW} = 43 K, the transition temperature at which the charge-density wave (CDW) in {alpha}-U condenses from a soft phonon mode along the (100) direction. Our measurement of the CDW using EXAFS is the first observation of the structure of the CDW in polycrystalline {alpha}-U. The different temperature dependence of the Debye-Waller factor for T < T{sub CDW} can be modeled by the change in bond length distributions resulting from condensation of the charge density wave. For T > T{sub CDW}, the observed correlated Debye temperature of {theta}{sub cD}({alpha}-U) = 199 {+-} 3 K is in good agreement with other measurements of the Debye temperature for polycrystalline {alpha}-U. CDW structural models fit to the {alpha}-U EXAFS data support a squared CDW at the lowest temperatures, with a displacement amplitude of {var_epsilon} = 0.05 {+-} 0.02 {angstrom}.

  14. Local Structure and Vibrational Properties of alpha-Pu, alpha-U, and the alpha-U Charge Density Wave

    SciTech Connect

    Nelson, E J; Allen, P G; Blobaum, K M; Wall, M A; Booth, C H

    2004-08-10

    The local atomic environment and vibrational properties of atoms in monoclinic pure {alpha}-plutonium as well as orthorhombic pure {alpha}-uranium and its low-temperature charge-density-wave (CDW) modulation are examined by extended x-ray absorption fine structure spectroscopy (EXAFS). Pu L{sub III}-edge and U L{sub III}-edge EXAFS data measured at low temperatures verify the crystal structures of {alpha}-U and {alpha}-Pu samples previously determined by x-ray diffraction and neutron scattering. Debye-Waller factors from temperature-dependent EXAFS measurements are fit with a correlated Debye model. The observed Pu-Pu bond correlated Debye temperature of {theta}{sub cD}({alpha}-Pu) = 162 {+-} 5 K for the pure {alpha}-Pu phase agrees with our previous measurement of the correlated Debye temperature of the gallium-containing {alpha}'-Pu phase in a mixed phase 1.9 at% Ga-doped {alpha}'-Pu/{delta}-Pu alloy. The temperature dependence of the U-U nearest neighbor Debye-Waller factor exhibits a sharp discontinuity in slope near T{sub CDW} = 43 K, the transition temperature at which the charge-density wave (CDW) in {alpha}-U condenses from a soft phonon mode along the (100) direction. Our measurement of the CDW using EXAFS is the first observation of the structure of the CDW in polycrystalline {alpha}-U. The different temperature dependence of the Debye-Waller factor for T < T{sub CDW} can be modeled by the change in bond length distributions resulting from condensation of the charge density wave. For T > T{sub CDW}, the observed correlated Debye temperature of {theta}{sub cD}({alpha}-U) = 199 {+-} 3 K is in good agreement with other measurements of the Debye temperature for polycrystalline {alpha}-U. CDW structural models fit to the {alpha}-U EXAFS data support a squared CDW at the lowest temperatures, with a displacement amplitude of {var_epsilon} = 0.05 {+-} 0.02 {angstrom}.

  15. Magnetic properties of the charge density wave compounds RTe3, R=Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er & Tm

    SciTech Connect

    Ru, N.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2009-12-14

    The antiferromagnetic transition is investigated in the rare-earth (R) tritelluride RTe{sub 3} family of charge density wave (CDW) compounds via specific heat, magnetization and resistivity measurements. Observation of the opening of a superzone gap in the resistivity of DyTe{sub 3} indicates that additional nesting of the reconstructed Fermi surface in the CDW state plays an important role in determining the magnetic structure.

  16. Determining the Quark Charges by One and Two Photon Processes.

    NASA Astrophysics Data System (ADS)

    Janah, Arjun

    1982-05-01

    Testable predictions are presented, which may be used to decide between the gauge theories of integer and fractionally charged quarks (icq and fcq). Two distinctive features of icq are exploited, namely (a) presence of color non-singlet components in weak and electromagnetic currents and (b) possible liberation of color non-singlet states above a threshold energy. Consequences are sought in lepton-hadron interaction processes, taking into account the known "color-suppression" effect. Single photon/weak-boson processes such as (nu)N (--->) (nu)X distinguish between icq and fcq only above color-threshold. Experimental consequences of color-liberation in the above process are obtained. It is found that the gluon-parton contribution survives color-suppression to produce a significant rise in the structure functions when color-threshold is exceeded. Two-photon processes such as e('+)e('-) (--->) e('+)e('-) + 2 jets distinguish between the two theories even below color threshold. To obtain the icq predictions for this process, one must take into account (a) the (momentum -dependent) color suppression and (b) the added contribution from pair production of charged gluons. This is done, and it is observed that: (i) in icq, the ratio R('(gamma)(gamma)(2 jet)) is not simply a number given by the quark charges; it depends on the gluon mass, on kinematics and on the particular differential cross-section considered; (ii) the deviation of icq cross-sections from the fcq values depends crucially on whether one includes "untagged" events; if this is done, the deviation is large; the charged gluon contribution is mainly responsible for this deviation; the quark contribution is smaller than naively expected. Finally, comparison is made with experimental data on e('+)e('-) (--->) e('+)e('-) + 2 jets. Here, icq is found to be in better agreement than fcq, for a broad range of gluon masses. A suitably modified equivalent photon approximation is employed.

  17. Correlating Thin-Film Radical Density with Charge Transport in Open-Shell Conducting Macromolecules

    NASA Astrophysics Data System (ADS)

    Hay, Martha; Jergens, Elizabeth; Boudouris, Bryan

    Within the class of radical polymers, stable open-shell species serve as the medium for charge transport by undergoing oxidation-reduction (redox) reactions. The kinetics of these reactions are rapid enough that they are not considered rate-limiting in the electronic interactions of these materials. Rather, the proximity of these radical sites is paramount as a synthetic handle. Unfortunately, controlling the density of radicals has proven challenging in radical polymer systems. Often radical functionality is imparted to a polymer, rather than polymerizing a radical-containing monomer unit. This can prove troublesome as longer reaction times, in the interest of higher radical functionality, can lead to the elimination of radicals. Thus, the consequential altering of the radical electronic interactions is not well understood. We have synthesized a series of polynorbornene-based radical monomers at controlled radical loadings such that the radical density was preserved from monomer to polymer synthesis. As such, we attribute any change in the macroscopic transport properties to a change in the spacing between radical sites. These results elucidate the role of radical site distribution on the electronic performance of nitroxide-based radical polymers.

  18. Charge-Density-Excitation Spectrum in the t-t'-J-V Model

    NASA Astrophysics Data System (ADS)

    Greco, Andrés; Yamase, Hiroyuki; Bejas, Matías

    2017-03-01

    We study the density-density correlation function in a large-N scheme of the t-t'-J-V model. When the nearest-neighbor Coulomb interaction V is zero, our model exhibits phase separation in a wide doping region and we obtain large spectral weight near momentum q = (0,0) at low energy, which originates from the proximity to phase separation. These features are much stronger for electron doping than for hole doping. However, once phase separation is suppressed by including a finite V, the low-energy spectral weight around q = (0,0) is substantially suppressed. Instead a sharp zero-sound mode is stabilized above the particle-hole continuum. We discuss that the presence of a moderate value of V, which is frequently neglected in the t-J model, is important to understand low-energy charge excitations especially close to q = (0,0) for electron doping. This insight should be taken into account in a future study of x-ray scattering measurements.

  19. Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density.

    PubMed

    Zalazar, M Fernanda; Duarte, Darío J R; Peruchena, Nélida M

    2009-12-10

    In the present work, experiments on electron density changes in the adsorption process of alkenes on acidic zeolites, in the framework of atoms in molecules theory (AIM), were carried out. Electron densities were obtained at MP2 and B3LYP levels using a 6-31++G(d,p) basis set. This study explores the energetic and the electron density redistributions associated with O-H...pi interactions. The main purpose of this work is to provide an answer to the following questions: (a) Which and how large are the changes induced on the molecular electron distribution by the formation of adsorbed alkenes? (b) Can a reasonable estimate of the adsorption energy of alkenes on the active site of zeolite be solely calculated from an analysis of the electron densities? We have used topological parameters to determine the strength and nature of the interactions in the active site of the zeolite. All the results derived from the electron density analysis show that the stabilization of the adsorbed alkenes follows the order isobutene > trans-2-butene congruent with 1-butene congruent with propene > ethene, reflecting the order of basicity of C=C bonds, i.e., (C(ter)=C(prim)) > (C(sec)=C(sec)) congruent with (C(prim)=C(sec)) > (C(prim)=C(prim)). In addition, we have found a useful set of topological parameters that are good for estimating the adsorption energy in adsorbed alkenes.

  20. Syntheses, structures, characterizations and charge-density matching of novel amino-templated uranyl selenates

    SciTech Connect

    Ling Jie; Sigmon, Ginger E.; Burns, Peter C.

    2009-02-15

    Five hybrid organic-inorganic uranyl selenates have been synthesized, characterized and their structures have been determined. The structure of (C{sub 2}H{sub 8}N){sub 2}[(UO{sub 2}){sub 2}(SeO{sub 4}){sub 3}(H{sub 2}O)] (EthylAUSe) is monoclinic, P2{sub 1}, a=8.290(1), b=12.349(2), c=11.038(2) A, {beta}=104.439(4){sup o}, V=1094.3(3) A{sup 3}, Z=2, R{sub 1}=0.0425. The structure of (C{sub 7}H{sub 10}N){sub 2}[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)]H{sub 2}O (BenzylAUSe) is orthorhombic, Pna2{sub 1}, a=24.221(2), b=11.917(1), c=7.4528(7) A, V=2151.1(3) A{sup 3}, Z=4, R{sub 1}=0.0307. The structure of (C{sub 2}H{sub 10}N{sub 2})[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)](H{sub 2}O){sub 2} (EDAUSe) is monoclinic, P2{sub 1}/c, a=11.677(2), b=7.908(1), c=15.698(2) A, {beta}=98.813(3){sup o}, V=1432.4(3) A{sup 3}, Z=4, R{sub 1}=0.0371. The structure of (C{sub 6}H{sub 22}N{sub 4})[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)](H{sub 2}O) (TETAUSe) is monoclinic, P2{sub 1}/n, a=13.002(2), b=7.962(1), c=14.754(2) A, {beta}=114.077(2){sup o}, V=1394.5(3) A{sup 3}, Z=4, R{sub 1}=0.0323. The structure of (C{sub 6}H{sub 21}N{sub 4})[(UO{sub 2})(SeO{sub 4}){sub 2}(HSeO{sub 4})] (TAEAUSe) is monoclinic, P2{sub 1}/m, a=9.2218(6), b=12.2768(9), c=9.4464(7) A, {beta}=116.1650(10){sup o}, V=959.88(12) A{sup 3}, Z=2, R{sub 1}=0.0322. The inorganic structural units in these compounds are composed of uranyl pentagonal bipyramids and selenate tetrahedra. In each case, tetrahedra link bipyramids through vertex-sharing, resulting in chain or sheet topologies. The charge-density matching principle is discussed relative to the orientations of the organic molecules between the inorganic structural units. - Graphical abstract: The structures of five new inorganic-organic hybrid uranyl selenates present new structural topologies based upon chains and sheets of uranyl pentagonal bipyramids and selenate tetrahedra.

  1. A Floating Potential Method for Determining Ion Density

    NASA Astrophysics Data System (ADS)

    Evans, John D.; Chen, Francis F.

    2001-10-01

    The density n in partially ionized discharges is often found from the saturation ion current Ii of a cylindrical Langmuir probe. Collisionless probe theories, however, disagree with measured I - V curves probably because of collisions^1. We use a heuristic method that yields n from probe data agreeing with microwave interferometry. Probe current I is raised to the 4/3 power and fitted to a straight line on an I^4/3-V plot. The line is extrapolated to the floating potential V_f, thus approximating I_i(V_f). The sheath thickness d_sh for V = Vf is calculated from the Child-Langmuir (CL) law, and applying the Bohm sheath criterion to the surface at r_sh = Rp + d_sh yields n when Ii = I_i(V_f). This method works, but it cannot be justified by theory. Neglected are (a) cylindrical convergence of the ion charge, (b) finite ion energy at r = r_sh, (c) ions orbiting the probe, and (d) escape of ions axially. The Allen-Boyd-Reynolds theory, which treats (a) and (b) and neglects (c) and (d), gives too low n's. Apparently the errors self-cancel, and the simple Vf method gives the right result. ^1 F.F. Chen, Phys. Plasmas 8, 3029 (2001).

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

    PubMed

    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.

  3. Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

    SciTech Connect

    Lian, Cheng; Zhao, Shuangliang; Liu, Honglai; Wu, Jianzhong

    2016-11-29

    Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this paper, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging. Finally and furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.

  4. Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

    DOE PAGES

    Lian, Cheng; Univ. of California, Riverside, CA; Zhao, Shuangliang; ...

    2016-11-29

    Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this paper, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the durationmore » of charging. Finally and furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.« less

  5. Determining Ionospheric Irregularity Spectral Density Function from Japan GEONET

    NASA Astrophysics Data System (ADS)

    Lay, E. H.; Light, M. E.; Parker, P. A.; Carrano, C. S.; Haaser, R. A.

    2015-12-01

    Japan's GEONET GPS network is the densest GPS monitoring network in the world, with 1200+ receivers over the area of Japan. Measuring and calibrating the integrated total electron content (TEC) from each station has been done in many cases to provide detailed maps of ionospheric disturbances over Japan. We use TEC measurements from Japan's GEONET array to determine an empirically derived description of the 2-dimensional scale sizes of spatial irregularities above Japan. The contributions from various scale sizes will be included in a statistical description for the irregularity spectral density (ISD) function. We will compare the statistics of the spatial irregularities between calm and moderately scintillated conditions.

  6. Attosecond pumping of nonstationary electronic states of LiH: Charge shake-up and electron density distortion

    SciTech Connect

    Remacle, F.; Levine, R. D.

    2011-01-15

    Electronic reorganization during and after excitation by an intense ultrashort pulse is computed for LiH in a many-electron multireference time-dependent approach at a fixed nuclear geometry. The electronic dipole moment is used to probe the temporal response of the charge density. Above a field-strength threshold, there is an extensive Stark shifting and Rabi broadening of levels with corresponding distortion of the charge distribution whose response at strong fields is neither adiabatic nor diabatic. A nonresonant IR pulse is more effective in inducing charge shake-up during the pulse.

  7. Effects of interaction and polarization on spin-charge separation: A time-dependent spin-density-functional theory study

    NASA Astrophysics Data System (ADS)

    Xianlong, Gao

    2010-03-01

    We calculate the nonequilibrium dynamic evolution of a one-dimensional system of two-component fermionic atoms after a strong local quench by using a time-dependent spin-density-functional theory. The interaction quench is also considered to see its influence on the spin-charge separation. It is shown that the charge velocity is larger than the spin velocity for the system of on-site repulsive interaction (Luttinger liquid), and vise versa for the system of on-site attractive interaction (Luther-Emery liquid). We find that both the interaction quench and polarization suppress the spin-charge separation.

  8. Transport studies of ions across polystyrene based composite membrane: Evaluation of fixed charge density using theoretical models

    NASA Astrophysics Data System (ADS)

    Imteyaz, Shahla; Rafiuddin

    2016-11-01

    Polystyrene (PS) dispersed tin molybdate (TM) composite was prepared by sol-gel method. The membrane was characterized for its thermal stability by TG-DTA. SEM reveals the formation of composite material with uniform surface morphology. Crystallinity and phosphorylation of the membrane was confirmed by X-RD and FT-IR. Membrane potential of different monovalent electrolytes with varying concentration followed the order LiCl > NaCl > NH4Cl > KCl. Membrane potential increases with dilution of electrolytes confirming it to be cation selective in nature. The theoretical value of fixed charge density for the membrane was also evaluated from membrane potential using different approaches proposed by (a) Teorell-Meyer-Sievers (b) Kobatake and (c) Nagasawa, which are comparable with the experimental values. Fixed charge density examined for the electrolytes follows the order LiCl > NaCl > NH4Cl > KCl. Li+ ion shows highest value of fixed charge density in all the methods as the Donnan exclusion is highest for the electrolyte of smaller cation size. Transport number and mobility ratio for ion selectivity also increases with dilution. Membrane shows the lowest permselectivity for K+ while highest for Li+. The strong binding affinity of K+ counter-ion with fixed charge groups on the polymer decreases the membrane charge density and permselectivity. Thus, the membrane shows its applicability in various electro-membrane processes.

  9. Determination of the diffusion coefficient of hydrogen in gamma titanium aluminides during electrolytic charging

    SciTech Connect

    Sundaram, P.A.; Wessel, E.; Clemens, H.; Kestler, H.; Ennis, P.J.; Quadakkers, W.J.; Singheiser, L.

    2000-03-14

    The diffusion coefficient of hydrogen in some gamma based titanium aluminide alloys was determined at room temperature using an electrochemical techniques. A cast Ti-48Al-2Cr alloy as well as Ti-46.5Al-4(Cr,Nb,Ta,B) sheet material with primary annealed and designed fully lamellar microstructures were subjected to cathodic hydrogen charging at room temperature in the galvanostatic mode. The potential variation with time was monitored form which data the values of the diffusion coefficient of hydrogen, D were calculated form well known error function/infinite series solutions to Fick's second law. Very good correlation was obtained with respect to theoretical calculations. The diffusion coefficients appear to be in close agreement with those for the cast alloy calculated from microhardness measurements. The value of D can be overestimated for thick specimens. Results show that neither the microstructure in terms of grain/lamellar colony size, nor the charging current density, appear to have a significant effect on the value of D. Lattice diffusion appears to be rate controlling.

  10. Ab initio Determination of Formation Energies and Charge Transfer Levels of Charged Ions in Water

    NASA Astrophysics Data System (ADS)

    Vatti, Anoop Kishore; Todorova, Mira; Neugebauer, Joerg

    The ability to describe the complex atomic and electronic structure of liquid water and hydrated ions on a microscopic level is a key requirement to understand and simulate electro-chemical and biological processes. Identifying theoretical concepts which enable us to achieve an accurate description in a computationally efficient way is thereby of central importance. Aiming to unravel the importance and influence of different contributions on the hydration energy of ions we perform extensive ab-initio molecular dynamics simulations for charged and neutral cations (Zn, Mg) and anions (Cl, Br, I) in water. The structural correlations and electronic properties of the studied ions are analysed and compared to experimental observations. Following an approach inspired by the defect chemistry in semiconductors and aligning the water band edges on an absolute scale allows us to benchmark the calculated formation energies, identify transition states and compare the results to experiment. Based on these results we discuss the performance of various DFT xc-functionals to predict charge transfer levels and photo-emission experiments.

  11. Density profiles of supernova matter and determination of neutrino parameters

    SciTech Connect

    Chiu, S.-H.

    2007-08-15

    The flavor conversion of supernova neutrinos can lead to observable signatures related to the unknown neutrino parameters. As one of the determinants in dictating the efficiency of resonant flavor conversion, the local density profile near the Mikheyev-Smirnov-Wolfenstein (MSW) resonance in a supernova environment is, however, not so well understood. In this analysis, variable power-law functions are adopted to represent the independent local density profiles near the locations of resonance. It is shown that the uncertain matter density profile in a supernova, the possible neutrino mass hierarchies, and the undetermined 1-3 mixing angle would result in six distinct scenarios in terms of the survival probabilities of {nu}{sub e} and {nu}{sub e}. The feasibility of probing the undetermined neutrino mass hierarchy and the 1-3 mixing angle with the supernova neutrinos is then examined using several proposed experimental observables. Given the incomplete knowledge of the supernova matter profile, the analysis is further expanded to incorporate the Earth matter effect. The possible impact due to the choice of models, which differ in the average energy and in the luminosity of neutrinos, is also addressed in the analysis.

  12. Increasing surface charge density induces interdigitation in vesicles of cationic amphiphile and phosphatidylcholine.

    PubMed

    Ryhänen, Samppa J; Alakoskela, Juha-Matti I; Kinnunen, Paavo K J

    2005-06-21

    Binary vesicles of cationic lipid dihexadecyldimethylammoniumbromide (DHAB) and 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) were examined by differential scanning calorimetry, fluorescence spectroscopy, and Fourier transform infrared spectroscopy. DHAB/DMPC vesicles demonstrate a complex dependence of the main-transition temperature (T(m)) on their mole proportion of DHAB, with a maximum of 42 degrees C at X(DHAB) = 0.4. An increase of T(m) at X(DHAB) < 0.4 is explained by reorientation of P(-)-N(+) dipoles of the phosphocholine headgroup, resulting in tighter packing of the acyl chains, which increases the thermal energy required for trans --> gauche isomerization. At X(DHAB) > 0.4, Coulombic repulsion between the cationic DHAB headgroups expands the bilayer evident as a decrease in T(m) until a plateau of approximately 28 degrees C at 0.7 < or = X(DHAB) > or = 0.9 is reached, followed by an increment of T(m) to approximately 30 degrees C at X(DHAB) > 0.9. The quenching of DPH-PC fluorescence emission and the decrease in the ratio of peak height intensities of symmetric and antisymmetric -CH(2)- stretching modes suggest an interdigitated phase to form at X(DHAB) > 0.6. Interdigitation allows the membrane to accommodate the augmented Coulombic repulsion between DHAB headgroups because of increasing cationic surface charge density while simultaneously causing tighter packing of the acyl chains evident first as a plateau at 0.7 < or = X(DHAB) > or = 0.9 and subsequently as an increase in T(m) at X(DHAB) > 0.9. Screening of the membrane charges by NaCl abolishes the quenching of DPH emission and decreases T(m), thus revealing electrostatic repulsion as the driving force for interdigitation.

  13. Satellite Aerodynamics and Density Determination from Satellite Dynamic Response

    NASA Technical Reports Server (NTRS)

    Karr, G. R.

    1972-01-01

    The aerodynamic drag and lift properties of a satellite are first expressed as a function of two parameters associated with gas-surface interaction at the satellite surface. The dynamic response of the satellite as it passes through the atmosphere is then expressed as a function of the two gas-surface interaction parameters, the atmospheric density, the satellite velocity, and the satellite orientation to the high speed flow. By proper correlation of the observed dynamic response with the changing angle of attack of the satellite, it is found that the two unknown gas-surface interaction parameters can be determined. Once the gas-surface interaction parameters are known, the aerodynamic properties of the satellite at all angles of attack are also determined.

  14. Vestigial chiral and charge orders from bidirectional spin-density waves: Application to the iron-based superconductors

    NASA Astrophysics Data System (ADS)

    Fernandes, R. M.; Kivelson, S. A.; Berg, E.

    2016-01-01

    Recent experiments in optimally hole-doped iron arsenides have revealed a novel magnetically ordered ground state that preserves tetragonal symmetry, consistent with either a charge-spin density wave (CSDW), which displays a nonuniform magnetization, or a spin-vortex crystal (SVC), which displays a noncollinear magnetization. Here we show that, similarly to the partial melting of the usual stripe antiferromagnet into a nematic phase, either of these phases can also melt in two stages. As a result, intermediate paramagnetic phases with vestigial order appears: a checkerboard charge density wave for the CSDW ground state, characterized by an Ising-like order parameter, and a remarkable spin-vorticity density wave for the SVC ground state—a triplet d -density wave characterized by a vector chiral order parameter. We propose experimentally detectable signatures of these phases, show that their fluctuations can enhance the superconducting transition temperature, and discuss their relevance to other correlated materials.

  15. Time-dependent transition density matrix for visualizing charge-transfer excitations in photoexcited organic donor-acceptor systems

    NASA Astrophysics Data System (ADS)

    Li, Yonghui; Ullrich, Carsten

    2013-03-01

    The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651

  16. Modeling of Optical Waveguide Poling and Thermally Stimulated Discharge (TSD) Charge and Current Densities for Guest/Host Electro Optic Polymers

    NASA Technical Reports Server (NTRS)

    Watson, Michael D.; Ashley, Paul R.; Abushagur, Mustafa

    2004-01-01

    A charge density and current density model of a waveguide system has been developed to explore the effects of electric field electrode poling. An optical waveguide may be modeled during poling by considering the dielectric charge distribution, polarization charge distribution, and conduction charge generated by the poling field. These charge distributions are the source of poling current densities. The model shows that boundary charge current density and polarization current density are the major source of currents measured during poling and thermally stimulated discharge These charge distributions provide insight into the poling mechanisms and are directly related to E(sub A), and, alpha(sub r). Initial comparisons with experimental data show excellent correlation to the model results.

  17. Snapshots of cooperative atomic motions in the optical suppression of charge density waves.

    PubMed

    Eichberger, Maximilian; Schäfer, Hanjo; Krumova, Marina; Beyer, Markus; Demsar, Jure; Berger, Helmuth; Moriena, Gustavo; Sciaini, Germán; Miller, R J Dwayne

    2010-12-09

    Macroscopic quantum phenomena such as high-temperature superconductivity, colossal magnetoresistance, ferrimagnetism and ferromagnetism arise from a delicate balance of different interactions among electrons, phonons and spins on the nanoscale. The study of the interplay among these various degrees of freedom in strongly coupled electron-lattice systems is thus crucial to their understanding and for optimizing their properties. Charge-density-wave (CDW) materials, with their inherent modulation of the electron density and associated periodic lattice distortion, represent ideal model systems for the study of such highly cooperative phenomena. With femtosecond time-resolved techniques, it is possible to observe these interactions directly by abruptly perturbing the electronic distribution while keeping track of energy relaxation pathways and coupling strengths among the different subsystems. Numerous time-resolved experiments have been performed on CDWs, probing the dynamics of the electronic subsystem. However, the dynamics of the periodic lattice distortion have been only indirectly inferred. Here we provide direct atomic-level information on the structural dynamics by using femtosecond electron diffraction to study the quasi two-dimensional CDW system 1T-TaS(2). Effectively, we have directly observed the atomic motions that result from the optically induced change in the electronic spatial distribution. The periodic lattice distortion, which has an amplitude of ∼0.1 Å, is suppressed by about 20% on a timescale (∼250 femtoseconds) comparable to half the period of the corresponding collective mode. These highly cooperative, electronically driven atomic motions are accompanied by a rapid electron-phonon energy transfer (∼350 femtoseconds) and are followed by fast recovery of the CDW (∼4 picoseconds). The degree of cooperativity in the observed structural dynamics is remarkable and illustrates the importance of obtaining atomic-level perspectives of the

  18. Determinants of bone mineral density in Chinese men.

    PubMed

    Cheung, E Y N; Ho, A Y Y; Lam, K F; Tam, S; Kung, A W C

    2005-12-01

    Osteoporotic fractures are increasing among Asian populations in both genders, but the risk factors for low bone mineral density (BMD) in Asian men is unclear. To determine the hormonal and lifestyle risk factors for low BMD in Asian men, we studied 407 community-dwelling southern Chinese men aged 50 years and above. Medical history and lifestyle habits were obtained with a structured questionnaire. Dietary calcium and phytoestrogen intake were assessed by a semi-quantitative questionnaire. BMD at the spine and hip were measured by dual-energy X-ray absorptiometry (DXA). Fasting blood was analyzed for 25(OH)D, parathyroid hormone (PTH), total and bioavailable estradiol (bio-E) and testosterone (bio-T). The mean age of the cohort was 68.42+/-10.4 (50-96) years. In the linear regression model, weight, age, body mass index (BMI), bio-E, PTH, cigarette smoking and weight-bearing exercise were significant determinants of total hip BMD. Together they explained 55% of the total variance of hip BMD, with body weight being the most important determining factor. With age and weight adjustment, height, bio-T and flavonoid intake were identified as additional determinants of total hip BMD. Strategies to prevent bone loss and osteoporosis in Asian men should include lifestyle modification and maintenance of hormonal sufficiency.

  19. 18 CFR 11.15 - Procedures for determining charges by energy gains investigation.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Procedures for determining charges by energy gains investigation. 11.15 Section 11.15 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY REGULATIONS UNDER THE FEDERAL POWER ACT ANNUAL CHARGES UNDER PART I OF THE...

  20. 18 CFR 11.11 - Energy gains method of determining headwater benefits charges.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Energy gains method of determining headwater benefits charges. 11.11 Section 11.11 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY REGULATIONS UNDER THE FEDERAL POWER ACT ANNUAL CHARGES UNDER PART I OF THE FEDERAL...

  1. Anisotropy-induced crossover from Drude conductivity to charge-density-wave excitations in a stripe-type charge-ordered manganite

    NASA Astrophysics Data System (ADS)

    Rana, Rakesh; Pandey, Parul; Rana, D. S.; Mavani, K. R.; Kawayama, I.; Murakami, H.; Tonouchi, M.

    2013-06-01

    The half-doped Pr0.5Sr0.5MnO3 (PSMO) manganite represents a unique stripe type of charge orbital order that induces transport and magnetic anisotropy. Low-energy charge dynamics in PSMO (110) epitaxial film were investigated along and across two dissimilar in-plane orthogonal axes, [1-10] and [001], by recording the complex refractive index in the energy range of 1-7 meV. We report a novel observation of a gradual crossover from Drude-like metallic conductivity to charge-density-wave (CDW)-like collective excitations as the polarized terahertz excitation field is swept across the orthogonal in-plane axes. This is a rare manifestation of a CDW mode in a highly conducting stripe-type charge-ordered (CO) system, which is fundamentally different from the CDW modes of checkerboard CO. Interestingly, the contrasting charge dynamics along orthogonal in-plane axes form an intrinsic electronic switch, apparently a consequence of the unique CO of PSMO.

  2. Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides

    NASA Astrophysics Data System (ADS)

    Coleman, R. V.; Giambattista, B.; Hansma, P. K.; Johnson, A.; McNairy, W. W.; Slough, C. G.

    1988-11-01

    We have used scanning tunnelling microscopes (STMs) operating at liquid helium and liquid nitrogen temperatures to image the charge-density waves (CDWs) in transition metal chalcogenides. The layer structure dichalcogenides TaSe2, TaS2, NbSe2, VSe2, TiSe2 and TiS2 have been studied including representative polytype phases such as 1T, 2H and 4Hb. Experimental results are presented for the complete range of CDW amplitudes and structures observed in these materials. In most cases both the CDW and the surface atomic structure have been simultaneously imaged. Results on the trichalcogenide NbSe3 are also included.The formation of the CDW along with the associated periodic lattice distortion gaps the Fermi surface (FS) and modifies the local density-of-states (LDOS) detected by the tunnelling process. The tunnelling microscopes have been operated mostly in the constant current mode which maps the LDOS at the position of the tunnelling tip. The relative amplitudes and profiles of the CDW superlattice and the atomic lattice have been measured and confirm on an atomic scale the CDW structures predicted by X-ray, electron and neutron diffraction. The absolute STM deflections are larger than expected for the CDW induced modifications of the LDOS above the surface and possible enhancement mechanisms are reviewed.In the 2H trigonal prismatic coordination phases the CDWs involve a relatively small charge transfer and the atomic structure dominates the STM images. In the 1T octahedral coordination phases the charge transfer is large and the CDW structure dominates the STM image with an anomalously large enhancement of the STM profile. Systematic comparison of the STM profiles with band structure and FS information is included.In the case of the 4Hb mixed coordination phases at the lowest temperatures two nearly independent CDWs form in alternate sandwiches. STM studies on 4Hb crystals with both octahedral and trigonal prismatic surface sandwiches have been carried out. The STM

  3. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna

    NASA Astrophysics Data System (ADS)

    Basurto, Luis; Zope, Rajendra R.; Baruah, Tunna

    2016-05-01

    We report an electronic structure study of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene. The snowflake shaped molecule behaves like an antenna capturing photon at different frequencies and transferring the photon energy to the porphyrin where electron transfer occurs from the porphyrin to the fullerene. The study is performed within density functional formalism using large polarized Guassian basis sets (12,478 basis functions in total). The energies of the HOMO and LUMO states in the complex, as adjudged by the ionization potential and the electron affinity values, show significant differences with respect to their values in participating subunits in isolation. These differences are also larger than the variations of the ionization potential and electron affinity values observed in non-bonded C60-ZnTPP complexes in co-facial arrangement or end-on orientations. An understanding of the origin of these differences is obtained by a systematic study of the effect of structural strain, the presence of ligands, the effect of orbital delocalization on the ionization energy and the electron affinity. Finally, a few lowest charge transfer energies involving electronic transitions from the porphyrin component to the fullerene subunit of the complex are predicted.

  4. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x

    NASA Astrophysics Data System (ADS)

    Chang, J.; Blackburn, E.; Ivashko, O.; Holmes, A. T.; Christensen, N. B.; Hücker, M.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Rütt, U.; Zimmermann, M. V.; Forgan, E. M.; Hayden, S. M.

    2016-05-01

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ~0.123, we find that a field (B~10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B~15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested.

  5. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x.

    PubMed

    Chang, J; Blackburn, E; Ivashko, O; Holmes, A T; Christensen, N B; Hücker, M; Liang, Ruixing; Bonn, D A; Hardy, W N; Rütt, U; Zimmermann, M V; Forgan, E M; Hayden, S M

    2016-05-05

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ∼0.123, we find that a field (B∼10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B∼15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested.

  6. Ideal charge-density-wave order in the high-field state of superconducting YBCO.

    PubMed

    Jang, H; Lee, W-S; Nojiri, H; Matsuzawa, S; Yasumura, H; Nie, L; Maharaj, A V; Gerber, S; Liu, Y-J; Mehta, A; Bonn, D A; Liang, R; Hardy, W N; Burns, C A; Islam, Z; Song, S; Hastings, J; Devereaux, T P; Shen, Z-X; Kivelson, S A; Kao, C-C; Zhu, D; Lee, J-S

    2016-12-20

    The existence of charge-density-wave (CDW) correlations in cuprate superconductors has now been established. However, the nature of the CDW ground state has remained uncertain because disorder and the presence of superconductivity typically limit the CDW correlation lengths to only a dozen unit cells or less. Here we explore the field-induced 3D CDW correlations in extremely pure detwinned crystals of YBa2Cu3O2 (YBCO) ortho-II and ortho-VIII at magnetic fields in excess of the resistive upper critical field ([Formula: see text]) where superconductivity is heavily suppressed. We observe that the 3D CDW is unidirectional and possesses a long in-plane correlation length as well as significant correlations between neighboring CuO2 planes. It is significant that we observe only a single sharply defined transition at a critical field proportional to [Formula: see text], given that the field range used in this investigation overlaps with other high-field experiments including quantum oscillation measurements. The correlation volume is at least two to three orders of magnitude larger than that of the zero-field CDW. This is by far the largest CDW correlation volume observed in any cuprate crystal and so is presumably representative of the high-field ground state of an "ideal" disorder-free cuprate.

  7. Magnon-phonon coupling and implications for charge-density wave states and superconductivity in cuprates

    NASA Astrophysics Data System (ADS)

    Struzhkin, Viktor V.; Chen, Xiao-Jia

    2016-10-01

    The mechanism of high-temperature superconductivity of copper oxides (cuprates) remains unsolved puzzle in condensed matter physics. The cuprates represent extremely complicated system, showing fascinating variety of quantum phenomena and rich phase diagram as a function of doping. In the suggested "superconducting glue" mechanisms, phonon and spin excitations are invoked most frequently, and it appears that only spin excitations cover the energy scale required to justify very high transition temperature Tc ˜ 165 K (as in mercury-based triple layer cuprates compressed to 30 GPa). It appears that pressure is quite important variable helping to boost the Tc record by almost 30°. Pressure may be also considered as a clean tuning parameter, helping to understand the underlying balance of various energy scales and ordered states in cuprates. In this paper, a review of mostly our work on cuprates under pressure will be given, with the emphasis on the interactions between phonon and spin excitations. It appears that there is a strong coupling between superexchange interaction and stretching in-plane oxygen vibrations, which may give rise to a variety of complex phenomena, including the charge-density wave state intertwined with superconductivity and attracting a lot of interest recently.

  8. Electroosmotic transport in polyelectrolyte-grafted nanochannels with pH-dependent charge density

    NASA Astrophysics Data System (ADS)

    Chen, Guang; Das, Siddhartha

    2015-05-01

    "Smart" polyelectrolyte-grafted or "soft" nanochannels with pH-responsiveness have shown great promise for applications like manipulation of ion transport, ion sensing and selection, current rectification, and many more. In this paper, we develop a theory to study the electroosmotic transport in a polyelectrolyte-grafted (or soft) nanochannel with pH-dependent charge density. In one of our recent studies, we have identified that explicit consideration of hydrogen ion concentration is mandatory for appropriately describing the electrostatics of such systems and the resulting monomer concentration must obey a non-unique, cubic distribution. Here, we use this electrostatic calculation to study the corresponding electroosmotic transport. We establish that the effect of pH in the electroosmotic transport in polyelectrolyte-grafted nanochannels introduces two separate issues: first is the consideration of the hydrogen and hydroxyl ion concentrations in describing the electroosmotic body force, and second is the consideration of the appropriate drag force that bears the signature of this cubic monomeric distribution. Our results indicate that the strength of the electroosmotic velocity for the pH-dependent case is always smaller than that for the pH-independent case, with the extent of this difference being a function of the system parameters. Such nature of the electroosmotic transport will be extremely significant in suppressing the electroosmotic flow strength with implications in large number applications such as capillary electrophoresis induced separation, electric field mediated DNA elongation, electrophoretic DNA nanopore sequencing, and many more.

  9. Analysis of Interface Charge Densities for High-k Dielectric Materials based Metal Oxide Semiconductor Devices

    NASA Astrophysics Data System (ADS)

    Maity, N. P.; Thakur, R. R.; Maity, Reshmi; Thapa, R. K.; Baishya, S.

    2016-10-01

    In this paper, the interface charge densities (Dit) are studied and analyzed for ultra thin dielectric metal oxide semiconductor (MOS) devices using different high-k dielectric materials such as Al2O3, ZrO2 and HfO2. The Dit have been calculated by a new approach using conductance method and it indicates that by reducing the thickness of the oxide, the Dit increases and similar increase is also found by replacing SiO2 with high-k. For the same oxide thickness, SiO2 has the lowest Dit and found to be the order of 1011cm-2eV-1. Linear increase in Dit has been observed as the dielectric constant of the oxide increases. The Dit is found to be in good agreement with published fabrication results at p-type doping level of 1×1017cm-3. Numerical calculations and solutions are performed by MATLAB and device simulation is done by ATLAS.

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

    NASA Astrophysics Data System (ADS)

    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.

  11. Ideal charge-density-wave order in the high-field state of superconducting YBCO

    DOE PAGES

    Jang, H.; Lee, W. -S.; Nojiri, H.; ...

    2016-12-05

    Here, the existence of charge-density-wave (CDW) correlations in cuprate superconductors has now been established. However, the nature of the CDW ground state has remained uncertain because disorder and the presence of superconductivity typically limit the CDW correlation lengths to only a dozen unit cells or less. Here we explore the field-induced 3D CDW correlations in extremely pure detwinned crystals of YBa2Cu3O2 (YBCO) ortho-II and ortho-VIII at magnetic fields in excess of the resistive upper critical field (Hc2) where superconductivity is heavily suppressed. We observe that the 3D CDW is unidirectional and possesses a long in-plane correlation length as well asmore » significant correlations between neighboring CuO2 planes. It is significant that we observe only a single sharply defined transition at a critical field proportional to Hc2, given that the field range used in this investigation overlaps with other high-field experiments including quantum oscillation measurements. The correlation volume is at least two to three orders of magnitude larger than that of the zero-field CDW. This is by far the largest CDW correlation volume observed in any cuprate crystal and so is presumably representative of the high-field ground state of an “ideal” disorder-free cuprate.« less

  12. Ideal charge-density-wave order in the high-field state of superconducting YBCO

    SciTech Connect

    Jang, H.; Lee, W. -S.; Nojiri, H.; Matsuzawa, S.; Yasumura, H.; Nie, L.; Maharaj, A. V.; Gerber, S.; Liu, Y. -J.; Mehta, A.; Bonn, D. A.; Liang, R.; Hardy, W. N.; Burns, C. A.; Islam, Z.; Song, S.; Hastings, J.; Devereaux, T. P.; Shen, Z. -X.; Kivelson, S. A.; Kao, C. -C.; Zhu, D.; Lee, J. -S.

    2016-12-05

    Here, the existence of charge-density-wave (CDW) correlations in cuprate superconductors has now been established. However, the nature of the CDW ground state has remained uncertain because disorder and the presence of superconductivity typically limit the CDW correlation lengths to only a dozen unit cells or less. Here we explore the field-induced 3D CDW correlations in extremely pure detwinned crystals of YBa2Cu3O2 (YBCO) ortho-II and ortho-VIII at magnetic fields in excess of the resistive upper critical field (Hc2) where superconductivity is heavily suppressed. We observe that the 3D CDW is unidirectional and possesses a long in-plane correlation length as well as significant correlations between neighboring CuO2 planes. It is significant that we observe only a single sharply defined transition at a critical field proportional to Hc2, given that the field range used in this investigation overlaps with other high-field experiments including quantum oscillation measurements. The correlation volume is at least two to three orders of magnitude larger than that of the zero-field CDW. This is by far the largest CDW correlation volume observed in any cuprate crystal and so is presumably representative of the high-field ground state of an “ideal” disorder-free cuprate.

  13. Resonant Enhancement of Charge Density Wave Diffraction in the Rare-Earth Tri-Tellurides

    SciTech Connect

    Lee, W.S.; Sorini, A.P.; Yi, M.; Chuang, Y.D.; Moritz, B.; Yang, W.L.; Chu, J.-H.; Kuo, H.H.; Gonzalez, A.G.Cruz; Fisher, I.R.; Hussain, Z.; Devereau, T.P.; Shen, Z.X.

    2012-05-15

    We performed resonant soft X-ray diffraction on known charge density wave (CDW) compounds, rare earth tri-tellurides. Near the M{sub 5} (3d - 4f) absorption edge of rare earth ions, an intense diffraction peak is detected at a wavevector identical to that of CDW state hosted on Te{sub 2} planes, indicating a CDW-induced modulation on the rare earth ions. Surprisingly, the temperature dependence of the diffraction peak intensity demonstrates an exponential increase at low temperatures, vastly different than that of the CDW order parameter. Assuming 4f multiplet splitting due to the CDW states, we present a model to calculate X-ray absorption spectrum and resonant profile of the diffraction peak, agreeing well with experimental observations. Our results demonstrate a situation where the temperature dependence of resonant X-ray diffraction peak intensity is not directly related to the intrinsic behavior of the order parameter associated with the electronic order, but is dominated by the thermal occupancy of the valence states.

  14. Superior Charge Storage and Power Density of a Conducting Polymer-Modified Covalent Organic Framework

    PubMed Central

    2016-01-01

    The low conductivity of two-dimensional covalent organic frameworks (2D COFs), and most related coordination polymers, limits their applicability in optoelectronic and electrical energy storage (EES) devices. Although some networks exhibit promising conductivity, these examples generally lack structural versatility, one of the most attractive features of framework materials design. Here we enhance the electrical conductivity of a redox-active 2D COF film by electropolymerizing 3,4-ethylenedioxythiophene (EDOT) within its pores. The resulting poly(3,4-ethylenedioxythiophene) (PEDOT)-infiltrated COF films exhibit dramatically improved electrochemical responses, including quantitative access to their redox-active groups, even for 1 μm-thick COF films that otherwise provide poor electrochemical performance. PEDOT-modified COF films can accommodate high charging rates (10–1600 C) without compromising performance and exhibit both a 10-fold higher current response relative to unmodified films and stable capacitances for at least 10 000 cycles. This work represents the first time that electroactive COFs or crystalline framework materials have shown volumetric energy and power densities comparable with other porous carbon-based electrodes, thereby demonstrating the promise of redox-active COFs for EES devices. PMID:27725966

  15. Ideal charge-density-wave order in the high-field state of superconducting YBCO

    PubMed Central

    Jang, H.; Lee, W.-S.; Nojiri, H.; Matsuzawa, S.; Yasumura, H.; Nie, L.; Maharaj, A. V.; Gerber, S.; Liu, Y.-J.; Mehta, A.; Bonn, D. A.; Liang, R.; Hardy, W. N.; Burns, C. A.; Islam, Z.; Song, S.; Hastings, J.; Devereaux, T. P.; Shen, Z.-X.; Kivelson, S. A.; Kao, C.-C.; Zhu, D.; Lee, J.-S.

    2016-01-01

    The existence of charge-density-wave (CDW) correlations in cuprate superconductors has now been established. However, the nature of the CDW ground state has remained uncertain because disorder and the presence of superconductivity typically limit the CDW correlation lengths to only a dozen unit cells or less. Here we explore the field-induced 3D CDW correlations in extremely pure detwinned crystals of YBa2Cu3O2 (YBCO) ortho-II and ortho-VIII at magnetic fields in excess of the resistive upper critical field (Hc2) where superconductivity is heavily suppressed. We observe that the 3D CDW is unidirectional and possesses a long in-plane correlation length as well as significant correlations between neighboring CuO2 planes. It is significant that we observe only a single sharply defined transition at a critical field proportional to Hc2, given that the field range used in this investigation overlaps with other high-field experiments including quantum oscillation measurements. The correlation volume is at least two to three orders of magnitude larger than that of the zero-field CDW. This is by far the largest CDW correlation volume observed in any cuprate crystal and so is presumably representative of the high-field ground state of an “ideal” disorder-free cuprate. PMID:27930313

  16. Thickness dependent charge transfer states and dark carriers density in vacuum deposited small molecule organic photocell

    NASA Astrophysics Data System (ADS)

    Shekhar, Himanshu; Tzabari, Lior; Solomeshch, Olga; Tessler, Nir

    2016-10-01

    We have investigated the influence of the active layer thickness on the balance of the internal mechanisms affecting the efficiency of copper phthalocyanine - fullerene (C60) based vacuum deposited bulk heterojunction organic photocell. We fabricated a range of devices for which we varied the thickness of the active layer from 40 to 120 nm and assessed their performance using optical and electrical characterization techniques. As reported previously for phthalocyanine:C60, the performance of the device is highly dependent on the active layer thickness and of all the thicknesses we tried, the 40 nm thin active layer device showed the best solar cell characteristic parameters. Using the transfer matrix based optical model, which includes interference effects, we calculated the optical power absorbed in the active layers for the entire absorption band, and we found that this cannot explain the trend with thickness. Measurement of the cell quantum efficiency as a function of light intensity showed that the relative weight of the device internal processes changes when going from 40 nm to 120 nm thick active layer. Electrical modeling of the device, which takes different internal processes into account, allowed to quantify the changes in the processes affecting the generation - recombination balance. Sub gap external quantum efficiency and morphological analysis of the surface of the films agree with the model's result. We found that as the thickness grows the density of charge transfer states and of dark carriers goes up and the uniformity in the vertical direction is reduced.

  17. Superior Charge Storage and Power Density of a Conducting Polymer-Modified Covalent Organic Framework.

    PubMed

    Mulzer, Catherine R; Shen, Luxi; Bisbey, Ryan P; McKone, James R; Zhang, Na; Abruña, Héctor D; Dichtel, William R

    2016-09-28

    The low conductivity of two-dimensional covalent organic frameworks (2D COFs), and most related coordination polymers, limits their applicability in optoelectronic and electrical energy storage (EES) devices. Although some networks exhibit promising conductivity, these examples generally lack structural versatility, one of the most attractive features of framework materials design. Here we enhance the electrical conductivity of a redox-active 2D COF film by electropolymerizing 3,4-ethylenedioxythiophene (EDOT) within its pores. The resulting poly(3,4-ethylenedioxythiophene) (PEDOT)-infiltrated COF films exhibit dramatically improved electrochemical responses, including quantitative access to their redox-active groups, even for 1 μm-thick COF films that otherwise provide poor electrochemical performance. PEDOT-modified COF films can accommodate high charging rates (10-1600 C) without compromising performance and exhibit both a 10-fold higher current response relative to unmodified films and stable capacitances for at least 10 000 cycles. This work represents the first time that electroactive COFs or crystalline framework materials have shown volumetric energy and power densities comparable with other porous carbon-based electrodes, thereby demonstrating the promise of redox-active COFs for EES devices.

  18. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x

    PubMed Central

    Chang, J.; Blackburn, E.; Ivashko, O.; Holmes, A. T.; Christensen, N. B.; Hücker, M.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Rütt, U.; Zimmermann, M. v.; Forgan, E. M.; Hayden, S M

    2016-01-01

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ∼0.123, we find that a field (B∼10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B∼15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested. PMID:27146255

  19. Persistent order due to transiently enhanced nesting in an electronically excited charge density wave

    DOE PAGES

    Rettig, L.; Cortés, R.; Chu, J. -H.; ...

    2016-01-25

    Non-equilibrium conditions may lead to novel properties of materials with broken symmetry ground states not accessible in equilibrium as vividly demonstrated by non-linearly driven mid-infrared active phonon excitation. Potential energy surfaces of electronically excited states also allow to direct nuclear motion, but relaxation of the excess energy typically excites fluctuations leading to a reduced or even vanishing order parameter as characterized by an electronic energy gap. Here, using femtosecond time-and angle-resolved photoemission spectroscopy, we demonstrate a tendency towards transient stabilization of a charge density wave after near-infrared excitation, counteracting the suppression of order in the non-equilibrium state. Analysis of themore » dynamic electronic structure reveals a remaining energy gap in a highly excited transient state. In conclusion, our observation can be explained by a competition between fluctuations in the electronically excited state, which tend to reduce order, and transiently enhanced Fermi surface nesting stabilizing the order.« less

  20. Collective modes in quasi-one-dimensional charge-density wave systems probed by femtosecond time-resolved optical studies

    NASA Astrophysics Data System (ADS)

    Schaefer, H.; Kabanov, V. V.; Demsar, J.

    2014-01-01

    The interplay between the electronic and structural subsystems has strong implications on the character of collective excitations in cooperative systems. Their detailed understanding can provide important information on the coupling mechanisms and coupling strengths in such systems. With the recent developments in femtosecond time-resolved optical probes, numerous advantages with respect to conventional time-integrated probes have been put forward. Owing to their high dynamic range, high-frequency resolution, fast data acquisition, and an inherent access to phases of coherent excitations, they provide direct access to the interplay between various degrees of freedom. In this paper, we present a detailed analysis of time-resolved optical data on blue bronzes (K0.3MoO3 and Rb0.3MoO3), prototype quasi-one-dimensional charge-density wave (CDW) systems. Numerous coherent (Raman active) modes appear upon the phase transition into the CDW state. We analyze the temperature dependence of mode frequencies, their damping times, as well as their oscillator strengths and phases using the time-dependent Ginzburg-Landau model. We demonstrate that these low-temperature modes are a result of linear coupling between the Fermi surface nesting driven modulation of the conduction electron density and the normal-state phonons at the CDW wave vector, and determine their coupling strengths. Moreover, we are able to identify the nature of excitation of these coupled modes, as well as the nature of the probing mechanisms in this type of experiments. We demonstrate that in incommensurate CDW systems, femtosecond optical excitation initially suppresses the electronic density modulation, while the reflectivity changes at frequencies far above the CDW induced gap in the single-particle excitation spectrum are governed by the modulation of interband transitions caused by lattice motion. This approach can be readily extended to more complex systems with spatially modulated ground states.

  1. The electrostatic interaction of an external charged system with a metal surface: a simplified density functional theory approach

    NASA Astrophysics Data System (ADS)

    Scivetti, Iván; Persson, Mats

    2013-09-01

    As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin insulating films supported by a metallic substrate using density functional theory (DFT), we have developed a simplified new DFT scheme that only describes the electrostatic interaction of an external charged system with a metal surface. This purely electrostatic interaction is obtained from the assumption that the electron densities of the two fragments (charged system and metal surface) are non-overlapping and by neglecting non-local exchange-correlation effects such as the van der Waals interactions between the two fragments. In addition, the response of the metal surface to the electrostatic potential from the charged system is treated to linear order, whereas the charged system is treated fully within DFT. In particular, we consider the classical perfect conductor model for the metal response, although our formalism is not limited to this approximation. To test the computational implementation of this new scheme, we have considered the case of a Na+ cation interacting with a perfect conductor. The application of this new methodology to realistic problems involving charged systems adsorbed on insulating films supported by a metal surface are deferred to a separate following publication.

  2. 40 CFR Appendix C to Subpart Nnn... - Method for the Determination of Product Density

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Product Density C Appendix C to Subpart NNN of Part 63 Protection of Environment ENVIRONMENTAL PROTECTION... Determination of Product Density 1. Purpose The purpose of this test is to determine the product density of... thickness. 3.5Calculate the product density: Density (lb/ft3) = area weight (lb/ft2)/thickness (ft)...

  3. 40 CFR Appendix C to Subpart Nnn... - Method for the Determination of Product Density

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Product Density C Appendix C to Subpart NNN of Part 63 Protection of Environment ENVIRONMENTAL PROTECTION... Determination of Product Density 1. Purpose The purpose of this test is to determine the product density of... thickness. 3.5Calculate the product density: Density (lb/ft3) = area weight (lb/ft2)/thickness (ft)...

  4. A CAD-compatible closed form approximation for the inversion charge areal density in double-gate MOSFETs

    NASA Astrophysics Data System (ADS)

    Hariharan, Venkatnarayan; Vasi, Juzer; Ramgopal Rao, V.

    2009-02-01

    In developing the drain current model of a symmetrically driven, undoped (or lightly doped) symmetric double-gate MOSFET (SDGFET), one encounters a transcendental equation relating the value of an intermediate variable β (which is related to the inversion charge areal density and also surface-potential) to the gate and drain voltages; as a result, it doesn't have a closed form solution. From a compact modeling perspective, it is desirable to have closed form expressions in order to implement them in a circuit simulator. In this paper, we present an accurate closed form approximation for the inversion charge areal density, based on the Lambert-W function. We benchmark our approximation against other existing approximations and show that our approximation is computationally the most efficient and numerically the most robust, at a reduced but acceptable accuracy. Hence, it is suitable for use in implementing inversion charge based compact models.

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

    SciTech Connect

    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.

  6. Coexistence of superconductivity and charge-density waves in a two-dimensional Holstein model at half-filling

    NASA Astrophysics Data System (ADS)

    Sykora, S.; Hübsch, A.; Becker, K. W.

    2009-03-01

    On the one hand, in one dimension the coupling of electrons to phonons leads to a transition from a metallic to a Peierls distorted insulated state if the coupling exceeds a critical value. On the other hand, in two dimensions the electron-phonon interaction may also lead to the formation of Cooper pairs. In this letter, we study for two dimensions the competing influence of superconductivity and charge order (in conjunction with a lattice distortion) by means of the projector-based renormalization method (PRM). In this way, we can not only approach correlation functions of superconductivity and charge density wave but also have direct access to the order parameters. Increasing the electron-phonon interaction, we find a crossover behavior between a purely superconducting state and a charge-density wave where a well-defined parameter range of coexistence of superconductivity and lattice distortion exists.

  7. Dislocations as a boundary between charge density wave and oxygen rich phases in a cuprate high temperature superconductor

    NASA Astrophysics Data System (ADS)

    Poccia, Nicola; Ricci, Alessandro; Campi, Gaetano; Bianconi, Antonio

    2017-03-01

    Multiple functional ionic and electronic orders are observed in high temperature superconducting cuprates. The charge density wave order is one of them and it is spatially localized in different regions of the material. It is also known that the oxygen interstitials introduced by chemical intercalation self-organize in different oxygen rich regions corresponding with hole rich regions in the CuO2 layers left empty by the charge density wave order domains. However, what happens in between these two orders is not known, and neither there is a method to control this spatial separation. Here we demonstrate by using scanning nano x-ray diffraction, that dislocations or grain boundaries in the material can act as boundary between charge density wave and oxygen rich phases in a optimally doped {{La}}2{{CuO}}4+y high temperature superconductor. Dislocations can be used therefore to control the anti-correlation of the charge density wave order with the oxygen interstitials in specific portion of the material.

  8. Charge transfer and density of states modifications of graphene upon molecular adsorption - Implications for gas and molecular sensors

    NASA Astrophysics Data System (ADS)

    Carey, David; Samuels, Alexander

    2012-02-01

    The adsorption of molecules on single layer graphene can result in significant modifications to the band structure and density of states near the Dirac point and can result in the introduction of scattering centres which can modify the carrier mobility. Understanding how the competing interactions of increased carrier density and density of scattering centres is therefore an important consideration in the description of the properties of graphene. We have used ab initio methods to explore the degree of charge transfer, modification to the band structure and density of states associated with the adsorption of a range of open and closed shell molecules, organometallic molecules and planar organic molecules. We show how the charge transfer can be related to the position of the molecule related energy levels on adsorption relative to the Dirac point. We find low levels (<0.05e) of charge transfer for NH3, NO and NO2 molecules but larger values for cobaltocene (n-type, 0.31 e/molecule) and about 0.3 e/molecule for the organic molecules TDAE (n-type) and DDQ (p-type) respectively. These molecules open up ways to dope graphene to high levels and are important considerations in sensing. We also discuss the factors that control the charge transfer.

  9. The surface charge density of plant cell membranes: an attempt to resolve conflicting values for intrinsic s.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The electrical potentials at membrane surfaces (Psi) may be computed with electrostatic models incorporating the intrinsic surface charge density of the membrane (Sigma), the ion composition of the bathing medium, and ion binding to the membrane. Ion activities at membrane surfaces may be computed ...

  10. Two-dimensional aligned-field magnetofluiddynamic flow. I Steady incompressible flow with non-zero charge density

    NASA Astrophysics Data System (ADS)

    Yin, W.-L.

    1984-04-01

    It is shown that, in the case of non-zero charge density, the class of steady, plane, incompressible, aligned-fluid magnetofluiddynamic flows contains no rotational motions. Therefore, this class of flows is exhausted by the irrotational solutions of Kingston and Power.

  11. Far infrared conductivity of charge density wave materials and the oxygen isotope effect in high-T sub c superconductors

    SciTech Connect

    Creager, W.N.

    1991-09-01

    The far infrared reflectance and conductivity of (Ta{sub 1-x}Nb{sub x}Se{sub 4}){sub 2}I and TaS{sub 3} have been measured to determine the origin of a huge infrared resonance that dominates the charge density wave (CDW) dynamics along with the pinned acoustic phason mode in the related materials (TaSe{sub 4}){sub 2}I and K{sub 0. 3}MoO{sub 3}. The measurements cover frequencies from 3 to 700cm{sup {minus}1} and the temperature range from 15K to 300K. In the niobium-doped alloys (Ta{sub 1-x}Nb{sub x}Se{sub 4}){sub 2}I, the size and frequency of the giant infrared mode remain nearly constant as the impurity concentration x is increased. For TaS{sub 3}, the pinned acoustic phason near 0.5cm{sup {minus}1} dominates {var epsilon}({omega}) and an additional small mode lies near 9cm{sup {minus}1}. The latter mode is much smaller than the infrared mode in other CDW materials. These results rule out several models of a generic infrared mode'' in CDW excitations. They are compared in detail to the predictions of a recent theory attributing the infrared mode to a bound collective mode localized at impurity sites within the crystal. The transmittance of K{sub 0.3}MoO{sub 3} has been measured at 1.2K with a strong dc electric field applied across the crystal. Under these conditions, the charge density wave depins abruptly and carries large currents with near-zero differential resistance. For some samples, the low-frequency transmittance is enhanced slightly when the CDW depins. The magnitude of the oxygen isotope effect in the high-{Tc} superconductor YBa{sub 2}Cu{sub 3}O{sub 7} has been determined by substitution of {sup 18}O for {sup 16}O. A series of cross-exchanges was performed on high-quality polycrystalline specimens to eliminate uncertainties due to sample heat treatments and sample inhomogeneities.

  12. 42 CFR 414.320 - Determination of reasonable charges for physician renal transplantation services.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... renal transplantation services. 414.320 Section 414.320 Public Health CENTERS FOR MEDICARE & MEDICAID....320 Determination of reasonable charges for physician renal transplantation services. (a... 60 days in connection with a renal transplantation, including the usual preoperative...

  13. 42 CFR 414.320 - Determination of reasonable charges for physician renal transplantation services.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... renal transplantation services. 414.320 Section 414.320 Public Health CENTERS FOR MEDICARE & MEDICAID... Determination of reasonable charges for physician renal transplantation services. (a) Comprehensive payment for... a renal transplantation, including the usual preoperative and postoperative care, and...

  14. 42 CFR 414.320 - Determination of reasonable charges for physician renal transplantation services.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... renal transplantation services. 414.320 Section 414.320 Public Health CENTERS FOR MEDICARE & MEDICAID....320 Determination of reasonable charges for physician renal transplantation services. (a... 60 days in connection with a renal transplantation, including the usual preoperative...

  15. 42 CFR 414.320 - Determination of reasonable charges for physician renal transplantation services.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... renal transplantation services. 414.320 Section 414.320 Public Health CENTERS FOR MEDICARE & MEDICAID... Determination of reasonable charges for physician renal transplantation services. (a) Comprehensive payment for... a renal transplantation, including the usual preoperative and postoperative care, and...

  16. 42 CFR 414.320 - Determination of reasonable charges for physician renal transplantation services.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... renal transplantation services. 414.320 Section 414.320 Public Health CENTERS FOR MEDICARE & MEDICAID....320 Determination of reasonable charges for physician renal transplantation services. (a... 60 days in connection with a renal transplantation, including the usual preoperative...

  17. Determination of the Ionic Charge States of SEPs Using the University of Chicago IMP-8 Instrument

    NASA Astrophysics Data System (ADS)

    Dietrich, W.

    We use a new method to calculate the mean ionization charge state of solar energetic particles (SEPs) observed with the University of Chicago Cosmic Ray Nuclear Composition experiment on the IMP-8 satellite. The method, using the time to maximum flux, is demonstrated for several gradual SEP events, including the events on 29 September 1989, 19 October 1989, 24 October 1989, and 6 November 1997. Mean ionic charge states are deduced for heavy ions with energies in the range ~10- 500 MeV/nucleon. The ionic charge determination is made only during the onset of the SEP events. These mean charge states agree well with previous measurements for SEP events both at low energy (~0.5-4 MeV/nucleon reported by ISEE-3) and at higher energies (~200-500 MeV/nucleon reported by LDEF). The mean ionic charge states are then used to determine an average temperature and source region for these particles.

  18. Time-resolved optical studies of colossal magnetoresistance and charge-density wave materials

    NASA Astrophysics Data System (ADS)

    Ren, Yuhang

    This thesis presents measurements of collective modes and ultrafast carrier relaxation dynamics in charge-density-wave (CDW) conductors and colossal magnetoresistance (CMR) manganites. A femtosecond laser pump pulse excites a broad frequency spectrum of low-energy collective modes and electron-hole pairs thereby changing its optical properties. The low-energy collective excitations and quasiparticle relaxation and recombination processes are monitored by measuring the resulting photoinduced absorption as a function of probe pulse wavelength and time delay. A general model was developed for the photogeneration and detection mechanism of collective modes based on light absorption in two-color pump-probe experiments. A broad spectrum of collective modes (phasons and amplitudons) with frequencies down to a few GHz is excited and propagates normal to the surface into the material. The dispersion of the long-wavelength phason and amplitudon can be measured by changing the probe wavelength. The first pump-probe spectroscopy was performed from the ultraviolet to mid-infrared wavelength range to study low-frequency collective excitations, including temperature evolution, dispersion, damping, and anisotropy of amplitude mode and transverse phason in quasi-one dimensional CDW conductors, K 0.3MoO3 and K0.33MoO3 on ultrafast time scale. The transverse phason exhibits an acoustic-like dispersion relation in the frequency range from 5--40 GHz. The phason velocity is strongly anisotropic with a very weak temperature dependence. In contrast, the amplitude mode exhibits a weak (optic-like) dispersion relation with a frequency of 1.66 THz at 30 K. The studies were extended to doped perovskite manganite thin films and single crystals. A low-energy collective mode is observed and discussed in terms of the opening of a pseudogap resulting from charge/orbital ordering phases. The softening of the collective mode is necessary to explain by combining a cooperative Jahn-Teller type

  19. Kinetic theory of current and density drift instabilities with weak charged-neutral collisions. [in space plasmas

    NASA Technical Reports Server (NTRS)

    Gary, S. P.

    1984-01-01

    This paper describes the linear kinetic theory of electrostatic instabilities driven by a density gradient drift and a magnetic-field-aligned current in a plasma with weak charged neutral collisions. The configuration is that of a uniform magnetic field B, a weak, uniform density gradient in the x direction and a weak, uniform electric field in the z direction. Collisions are represented by the BGK model. The transition from the (kinetic) universal density drift instability to the (fluidlike) current convective instability is studied in detail, and the short wavelength properties of the latter mode are investigated.

  20. Origin of charge density at LaAlO3-on-SrTiO3 heterointerfacespossibility of intrinsic doping

    SciTech Connect

    Siemons, W.

    2010-04-29

    As discovered by Ohtomo et al., a large sheet charge density with high mobility exists at the interface between SrTiO{sub 3} and LaAlO{sub 3}. Based on transport, spectroscopic and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies introduced by the pulsed laser deposition process used by all researchers to date to make these samples is the source of the large carrier densities. Annealing experiments show a limiting carrier density. We also present a model that explains the high mobility based on carrier redistribution due to an increased dielectric constant.

  1. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

    PubMed

    Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

    2016-11-25

    The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔGinject), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

  2. Optical determination of surface density in oriented metalloprotein nanostructures

    SciTech Connect

    Hong, H.G.; Bohn, P.W.; Sligar, S.G. )

    1993-06-01

    In the current work we circumvent a difficulty in estimating surface coverage by noting that iron-porphyrin proteins in solution have been assayed spectrophotometrically after conversion to pyridine hemochromes. By comparing the total adsorbance obtained from direct absorption measurements of oriented metalloprotein layers on SiO[sub 2] at the Soret resonance (410 nm in cytochrome b[sub 5]) to the total number density of surface protein, obtained from subsequent pyridine hemochrome assay (PHCA) analysis, the apparent surface molar absorptivity is obtained directly. In this correspondence we report the use of the PHCA to determine the surface molar absorptivity for oriented arrays of cytochrome b[sub 5] mutants. The heme is completely dissociated from the surface cytochrome b[sub 5] and converted to the reduced pyridine hemochrome in solution. Subsequently, the absorbance of reduced species in solution is determined colorimetrically. From the correlation of the absorbance of reduced hemochrome to the standard curve obtained from pyridine hemochrome assay of solution cytochrome b[sub 5], the surface concentration is estimated. 18 refs., 2 figs., 1 tab.

  3. Multiple charge density wave transitions in the antiferromagnets R NiC2 (R =Gd ,Tb)

    NASA Astrophysics Data System (ADS)

    Shimomura, S.; Hayashi, C.; Hanasaki, N.; Ohnuma, K.; Kobayashi, Y.; Nakao, H.; Mizumaki, M.; Onodera, H.

    2016-04-01

    X-ray scattering and electrical resistivity measurements were performed on GdNiC2 and TbNiC2. We found a set of satellite peaks characterized by q1=(0.5 ,η ,0 ) below T1, at which the resistivity shows a sharp inflection, suggesting the charge density wave (CDW) formation. The value of η decreases with decreasing temperature below T1, and then a transition to a commensurate phase with q1 C=(0.5 ,0.5 ,0 ) takes place. The diffuse scattering observed above T1 indicates the presence of soft phonon modes associated with CDW instabilities at q1 and q2=(0.5 ,0.5 ,0.5 ) . The long-range order given by q2 is developed in addition to that given by q1 C in TbNiC2, while the short-range correlation with q2 persists even at 6 K in GdNiC2. The amplitude of the q1 C lattice modulation is anomalously reduced below an antiferromagnetic transition temperature TN in GdNiC2. In contrast, the q2 order vanishes below TN in TbNiC2. We demonstrate that R NiC2 (R = rare earth) compounds exhibit similarities with respect to their CDW phenomena, and discuss the effects of magnetic transitions on CDWs. We offer a possible displacement pattern of the modulated structure characterized by q1 C and q2 in terms of frustration.

  4. Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.

    PubMed

    Piccoli, Paula M B; Koetzle, Thomas F; Schultz, Arthur J; Zhurova, Elizabeth A; Stare, Jernej; Pinkerton, A Alan; Eckert, Juergen; Hadzi, Dusan

    2008-07-24

    Single crystal neutron diffraction data have been collected on a sample of enolized 3,4-diacetyl-2,5-hexanedione (tetraacetylethane, TAE) at five temperatures between 20 and 298 K to characterize the temperature-dependent behavior of the short, strong, intramolecular hydrogen bond. Upon decreasing the temperature from 298 K to 20 K, the O2-H1 distance decreases from 1.171(11) to 1.081(2) A and the O1...H1 distance increases from 1.327(10) to 1.416(6) A. The convergence of the C-O bond lengths from inequivalent distances at low temperature to identical values (1.285(4) A) at 298 K is consistent with a resonance-assisted hydrogen bond. However, a rigid bond analysis indicates that the structure at 298 K is disordered. The disorder vanishes at lower temperatures. Short intermolecular C-H...O contacts may be responsible for the ordering at low temperature. The intramolecular O...O distance (2.432 +/- 0.006 A) does not change with temperature. X-ray data at 20 K were measured to analyze the charge density and to gain additional insight into the nature of the strong hydrogen bond. Quantum mechanical calculations demonstrate that periodic boundary conditions provide significant enhancement over gas phase models in that superior agreement with the experimental structure is achieved when applying periodicity. One-dimensional potential energy calculations followed by quantum treatment of the proton reproduce the location of the proton nearer to the O2 site reasonably well, although they overestimate the O-H distance at low temperatures. The choice of the single-point energy calculation strategy for the proton potential is justified by the fact that the proton is preferably located nearer to O2 rather than being equally distant to O1 and O2 or evenly distributed (disordered) between them.

  5. Ideal charge-density-wave order in the high-field state of superconducting YBCO

    NASA Astrophysics Data System (ADS)

    Jang, H.; Lee, W.-S.; Nojiri, H.; Matsuzawa, S.; Yasumura, H.; Nie, L.; Maharaj, A. V.; Gerber, S.; Liu, Y.-J.; Mehta, A.; Bonn, D. A.; Liang, R.; Hardy, W. N.; Burns, C. A.; Islam, Z.; Song, S.; Hastings, J.; Devereaux, T. P.; Shen, Z.-X.; Kivelson, S. A.; Kao, C.-C.; Zhu, D.; Lee, J.-S.

    2016-12-01

    The existence of charge-density-wave (CDW) correlations in cuprate superconductors has now been established. However, the nature of the CDW ground state has remained uncertain because disorder and the presence of superconductivity typically limit the CDW correlation lengths to only a dozen unit cells or less. Here we explore the field-induced 3D CDW correlations in extremely pure detwinned crystals of YBa2Cu3O2 (YBCO) ortho-II and ortho-VIII at magnetic fields in excess of the resistive upper critical field (Hc2Hc2) where superconductivity is heavily suppressed. We observe that the 3D CDW is unidirectional and possesses a long in-plane correlation length as well as significant correlations between neighboring CuO2 planes. It is significant that we observe only a single sharply defined transition at a critical field proportional to Hc2Hc2, given that the field range used in this investigation overlaps with other high-field experiments including quantum oscillation measurements. The correlation volume is at least two to three orders of magnitude larger than that of the zero-field CDW. This is by far the largest CDW correlation volume observed in any cuprate crystal and so is presumably representative of the high-field ground state of an “ideal” disorder-free cuprate.

  6. Multiple charge density wave states at the surface of TbTe3

    DOE PAGES

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

    2016-11-01

    We studied TbTe3 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 ± 0.01c*. However, unlike previous STM measurements, and differing from measurements probing the bulk, we detect two perpendicular orientations for the unidirectional CDW with no directional preference for the in-plane crystal axes (a or c axis) and no noticeable difference in wave vector magnitude. In addition, we find regions in which the bidirectional CDW states coexist. Wemore » 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 TbTe3. As a result, our temperature-dependent measurements provide evidence for localized CDW formation above the bulk transition temperature TCDW.« less

  7. Charge-density oscillations on Be(10{bar 1}0): Screening in a non-free two-dimensional electron gas

    SciTech Connect

    Briner, B.G.; Hofmann, P. ||; Doering, M.; Rust, H.; Plummer, E.W. |; Bradshaw, A.M.

    1998-11-01

    The surface state on Be(10{bar 1}0) has been investigated using a low-temperature scanning tunneling microscope (STM). The Fermi contour of this surface state is located at one boundary of the surface Brillouin zone, and surface-state electrons provide the main part of the charge density near the Fermi energy. Be(10{bar 1}0), therefore, corresponds closely to a non-free two-dimensional electron gas. We have observed standing waves of the surface charge density on Be(10{bar 1}0) near step edges and point defects. Such wave patterns derive from the interference of incoming and scattered electrons; they demonstrate the screening characteristics of the surface state. On Be(10{bar 1}0) these waves were found to be highly anisotropic. It is shown that calculating the Fourier transforms of topographic STM images is a powerful method for determining the Fermi contour of the surface state. This method could even be applied to images that display a complex wave pattern arising from a random distribution of point scatterers. Fourier analysis also revealed that the charge density oscillations on Be(10{bar 1}0) contain multiple periods that differ by reciprocal lattice vectors. These multiperiodic oscillations relate to the non-free character of the surface-state electrons and constitute an interference pattern of Bloch states. Fourier filtering was used to separate the charge-density oscillations from the topographic corrugation and to visualize their shape and spatial range. The experimental data are qualitatively discussed using a model calculation based on the scattering of Bloch electrons from planar obstacles in a two-dimensional conductor. Experimental results and model calculations highlight how the screening characteristics on Be(10{bar 1}0) significantly deviate from the behavior expected for a free two-dimensional electron gas. {copyright} {ital 1998} {ital The American Physical Society}

  8. Charge Density and Molecular Weight of Polyphosphoramidate Gene Carrier Are Key Parameters Influencing Its DNA Compaction Ability and Transfection Efficiency

    PubMed Central

    Ren, Yong; Jiang, Xuan; Pan, Deng; Mao, Hai-Quan

    2011-01-01

    A series of polyphosphoramidates (PPA) with different molecular weights (MWs) and charge densities were synthesized and examined for their DNA compaction ability and transfection efficiency. A strong correlation was observed between the transfection efficiency of PPA/DNA nanoparticles and the MW and net positive charge density of the PPA gene carriers in three different cell lines (HeLa, HEK293 and HepG2 cells). An increase in MW and/or net positive charge density of PPA carrier yielded higher DNA compaction capacity, smaller nanoparticles with higher surface charges and higher complex stability against challenges by salt and polyanions. These favorable physicochemical properties of nanoparticles led to enhanced transfection efficiency. PPA/DNA nanoparticles with the highest complex stability showed comparable transfection efficiency as PEI/DNA nanoparticles likely by compensating the low buffering capacity with higher cellular uptake and affording higher level of protection to DNA in endolysosomal compartment. The differences in transfection efficiency were not attributed by any difference in cytotoxicity among the carriers, as all nanoparticles showed minimal level of cytotoxicity under the transfection conditions. Using PPA as a model system, we demonstrated the structural dependence of transfection efficiency of polymer gene carrier. These results offer more insights into nanoparticle engineering for non-viral gene delivery. PMID:21067136

  9. A new charge storage mechanism for electrochemical capacitors and charge storage density vs. crystalline structure of metal oxides

    SciTech Connect

    Zheng, J.P.; Jow, T.R.

    1995-12-31

    The hydrous ruthenium oxide (RuO{sub 2}{center_dot}xH{sub 2}O) powders with different contents of H{sub 2}O have been formed by a sol-gel process and have been annealed at different temperatures. It was found that the specific capacitance of RuO{sub 2}{center_dot}xH{sub 2}O is strongly dependent on the crystalline structure. The specific capacitance of over 720 F/g was obtained in an amorphous RuO{sub 2}{center_dot}xH{sub 2}O. This value is at least times greater than ever reported of this type of material. The specific capacitance dropped rapidly as the amorphous phase transforms into the crystalline phase at high temperatures. In contrast to the crystalline phase the specific capacitance of an amorphous RuO{sub 2}{center_dot}xH{sub 2}O was not dependent on the specific surface area. The charge storage mechanism in amorphous RuO{sub 2}{center_dot}xH{sub 2}O is different from that in the crystalline RuO{sub 2}. The current in the cyclic voltammetric curve of RuO{sub 2}{center_dot}xH{sub 2}O is nearly constant and is symmetrical with the potential in a range of 1 volts. The resistivity of pellets made from these powders is in the order of 10{sup {minus}3} {Omega}-cm.

  10. Measurement of deuterium density profiles in the H-mode steep gradient region using charge exchange recombination spectroscopy on DIII-D

    SciTech Connect

    Haskey, S. R.; Grierson, B. A.; Burrell, K. H.; Chrystal, C.; Groebner, R. J.; Kaplan, D. H.; Pablant, N. A.; Stagner, L.

    2016-09-26

    Recent completion of a thirty two channel main-ion (deuterium) charge exchange recombination spectroscopy (CER) diagnostic on the DIII-D tokamak enables detailed comparisons between impurity and main-ion temperature, density, and toroidal rotation. In a H-mode DIII-D discharge, these new measurement capabilities are used to provide the deuterium density profile, demonstrate the importance of profile alignment between Thomson scattering and CER diagnostics, and aid in determining the electron temperature at the separatrix. Sixteen sightlines cover the core of the plasma and another sixteen are densely packed towards the plasma edge, providing high resolution measurements across the pedestal and steep gradient region in H-mode plasmas. Extracting useful physical quantities such as deuterium density is challenging due to multiple photoemission processes. Finally, these challenges are overcome using a detailed fitting model and by forward modeling the photoemission using the FIDASIM code, which implements a comprehensive collisional radiative model. Published by AIP Publishing.

  11. Measurement of deuterium density profiles in the H-mode steep gradient region using charge exchange recombination spectroscopy on DIII-D

    NASA Astrophysics Data System (ADS)

    Haskey, S. R.; Grierson, B. A.; Burrell, K. H.; Chrystal, C.; Groebner, R. J.; Kaplan, D. H.; Pablant, N. A.; Stagner, L.

    2016-11-01

    Recent completion of a thirty two channel main-ion (deuterium) charge exchange recombination spectroscopy (CER) diagnostic on the DIII-D tokamak [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] enables detailed comparisons between impurity and main-ion temperature, density, and toroidal rotation. In a H-mode DIII-D discharge, these new measurement capabilities are used to provide the deuterium density profile, demonstrate the importance of profile alignment between Thomson scattering and CER diagnostics, and aid in determining the electron temperature at the separatrix. Sixteen sightlines cover the core of the plasma and another sixteen are densely packed towards the plasma edge, providing high resolution measurements across the pedestal and steep gradient region in H-mode plasmas. Extracting useful physical quantities such as deuterium density is challenging due to multiple photoemission processes. These challenges are overcome using a detailed fitting model and by forward modeling the photoemission using the FIDASIM code, which implements a comprehensive collisional radiative model.

  12. Tunable Se vacancy defects and the unconventional charge density wave in 1 T -TiSe2 -δ

    NASA Astrophysics Data System (ADS)

    Huang, S. H.; Shu, G. J.; Pai, Woei Wu; Liu, H. L.; Chou, F. C.

    2017-01-01

    A systematic study of polycrystalline 1 T -TiSe2 -δ with controlled Se loss indicates that the unconventional charge density wave (CDW) phase is found to be most pronounced in samples with δ ˜0.12 , instead of being Se vacancy free. The level of Se vacancy defects and temperature determines whether 1 T -TiSe2 -δ should be categorized as a semiconductor, a semimetal, or an excitonic insulator. An interpretation using a general band picture of p -type doped narrow-band-gap semiconductor with an impurity band (IB) in proximity to the valence band (VB) is proposed to explain the evolution of electronic structures for 1 T -TiSe2 -δ , from the intermediate doping of δ ˜0.08 , to the critical doping of δ ˜0.12 showing an anomalous resistivity peak between ˜100 -200 K , and to the heavily doped of δ ˜0.17 as an n -type degenerate semiconductor. Integrated chemical analysis and physical property characterization, including electron probe microanalysis (EPMA), synchrotron x-ray diffraction, resistivity, and Seebeck coefficient measurement results are provided for the polycrystalline samples prepared via vacuum-sealed high temperature annealing route.

  13. Adsorption of carbon dioxide on Al12X clusters studied by density functional theory: effect of charge and doping.

    PubMed

    Zhao, Jian-Ying; Zhang, Yu; Zhao, Feng-Qi; Ju, Xue-Hai

    2013-11-27

    The adsorption of a CO2 molecule on neutral and charged X-centered icosahedron Al12X(±z) clusters (X = Al, Be, Zn, Ni, Cu, B, P; z = 0, 1) was investigated by the density functional PW91 and PWC methods. Optimized configurations corresponding to physisorption and chemisorption of CO2 were identified. The adsorption energies, activation barriers, and binding energies involving both the physisorption (Al12X(±z)·CO2-I) and chemisorption (Al12X(±z)·CO2-II) for CO2 were determined. The chemisorption of a CO2 molecule on the Al12X clusters (X is a metallic doping element) requires relatively low activation barriers. The lowest barrier was found to be with the Al12Be cluster. For the Al12X(-) clusters, the barriers are all higher than those of the neutral analogues. For the Al12X(+) clusters, two corresponding configurations are linked by a low-energy barrier, and CO2 molecule chemisorption on the Al12Be(+) cluster has the lowest barrier. The adsorption energies are larger than the energy barriers, which facilitates the chemisorption. The results show that carbon dioxide adsorbed on the Al12X(±z) clusters can be tuned by controllable X doping and the total number of valence electrons and suggest the potential application of Al12X(±z) nanostructures for carbon dioxide capture and activation.

  14. Charge Distribution in Nanostructured TiO2 Photoanode Determined by Quantitative Analysis of the Band Edge Unpinning.

    PubMed

    Mandal, Dhritabrata; Hamann, Thomas W

    2016-01-13

    Conduction band (CB) edge position, trap state distribution and electron density are considered to be the most important properties of the mesoporous semiconductor photoanodes for detailed understanding of the various charge transfer processes associated with them. The electroactive surface states on these high surface area electrodes cause potential drop across the Helmholtz layer resulting in the unpinning of band edges. Herein, we present a spectroelectrochemical method that determines the magnitude of the CB unpinning and its effect on the overall electron distribution. The position of CB edge is determined from the band gap widening, also known as Burstein-Moss shift, observed under negative bias. Additionally, the spatial location of the trap states is also estimated. Trapped electrons are found to be distributed on the surface as well as in the bulk and with increasing negative potential bulk traps dominate the overall trap density.

  15. Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions

    SciTech Connect

    Liu, Shubin; Ess, Daniel H.; Schauer, Cynthia

    2011-04-20

    Proton-coupled electron transfer (PCET) reactions occur in many biological and artificial solar energy conversion processes. In these reactions the electron is often transferred to a site distant to the proton acceptor site. In this work, we employ the dual descriptor and the electrophilic Fukui function from density functional reactivity theory (DFRT) to characterize the propensity for an electron to be transferred to a site other than the proton acceptor site. The electrophilic regions of hydrogen bond or van der Waal reactant complexes were examined using these DFRT descriptors to determine the region of space to which the electron is most likely to be transferred. This analysis shows that in PCET reactions the electrophilic region of the reactant complex does not include the proton acceptor site.

  16. First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate.

    PubMed

    Jarzembska, Katarzyna N; Kamiński, Radosław; Dobrzycki, Lukasz; Cyrański, Michał K

    2014-10-01

    The aim of this study was to test the applicability of a Bruker AXS CMOS-type PHOTON 100 detector for the purpose of a fine charge density quality data collection. A complex crystal containing oxalic acid, ammonium oxalate and two water molecules was chosen as a test case. The data was collected up to a resolution of 1.31 Å(-1) with high completeness (89.1%; Rmrg = 0.0274). The multipolar refinement and subsequent quantum theory of atoms in molecules (QTAIM) analysis resulted in a comprehensive description of the charge density distribution in the crystal studied. The residual density maps are flat and almost featureless. It was possible to derive reliable information on intermolecular interactions to model the anharmonic motion of a water molecule, and also to observe the fine details of the charge density distribution, such as polarization on O and H atoms involved in the strongest hydrogen bonds. When compared with our previous statistical study on oxalic acid data collected with the aid of CCD cameras, the complementary metal-oxide semiconductor (CMOS) detector can certainly be classified as a promising alternative in advanced X-ray diffraction studies.

  17. Influence of defects on the charge density wave of ([SnSe]1+δ)1(VSe2)1 ferecrystals

    DOE PAGES

    Falmbigl, Matthias; Putzky, Daniel; Ditto, Jeffrey; ...

    2015-07-14

    A series of ferecrystalline compounds ([SnSe]1+δ)1(VSe2)1 with varying Sn/V ratios were synthesized using the modulated elemental reactant technique. Temperature-dependent specific heat data reveal a phase transition at 102 K, where the heat capacity changes abruptly. An abrupt increase in electrical resistivity occurs at the same temperature, correlated with an abrupt increase in the Hall coefficient. Combined with the magnitude and nature of the specific heat discontinuity, this suggests that the transition is similar to the charge density wave transitions in transition metal dichalcogenides. An ordered intergrowth was formed over a surprisingly wide compositional range of Sn/V ratios of 0.89 ≤more » 1 + δ ≤ 1.37. X-ray diffraction and transmission electron microscopy reveal the formation of various volume defects in the compounds in response to the nonstoichiometry. The electrical resistivity and Hall coefficient data of samples with different Sn/V ratios show systematic variation in the carrier concentration with the Sn/V ratio. There is no significant change in the onset temperature of the charge density wave transition, only a variation in the carrier densities before and after the transition. Given the sensitivity of the charge density wave transitions of transition metal dichalcogenides to variations in composition, it is very surprising that the charge density wave transition observed at 102 K for ([SnSe]1.15)1(VSe2)1 is barely influenced by the nonstoichiometry and structural defects. As a result, this might be a consequence of the two-dimensional nature of the structurally independent VSe2 layers.« less

  18. 40 CFR Appendix C to Subpart Nnn... - Method for the Determination of Product Density

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Product Density C Appendix C to Subpart NNN of Part 63 Protection of Environment ENVIRONMENTAL PROTECTION... Product Density 1. Purpose The purpose of this test is to determine the product density of cured blanket... product density: Density (lb/ft3) = area weight (lb/ft2)/thickness (ft)...

  19. Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments.

    PubMed

    Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N; Hoser, Anna A; Sanjuan-Szklarz, W Fabiola; Gutmann, Matthias J; Makal, Anna; Malińska, Maura; Bąk, Joanna M; Woźniak, Krzysztof

    2014-01-01

    A comprehensive analysis of various properties derived from multiple high-resolution X-ray diffraction experiments is reported. A total of 13 charge-density-quality data sets of α-oxalic acid dihydrate (C2H2O4·2H2O) were subject to Hansen-Coppens-based modelling of electron density. The obtained parameters and properties were then statistically analysed yielding a clear picture of their variability across the different measurements. Additionally, a computational approach (CRYSTAL and PIXEL programs) was utilized to support and examine the experimental findings. The aim of the study was to show the real accuracy and interpretation limits of the charge-density-derived data. An investigation of raw intensities showed that most of the reflections (60-70%) fulfil the normality test and the lowest ratio is observed for weak reflections. It appeared that unit-cell parameters are determined to the order of 10(-3) Å (for cell edges) and 10(-2) ° (for angles), and compare well with the older studies of the same compound and with the new 100 K neutron diffraction data set. Fit discrepancy factors are determined within a 0.5% range, while the residual density extrema are about ±0.16 (3) e Å(-3). The geometry is very well reproducible between different data sets. Regarding the multipole model, the largest errors are present on the valence shell charge-transfer parameters. In addition, symmetry restrictions of multipolar parameters, with respect to local coordinate systems, are well preserved. Standard deviations for electron density are lowest at bond critical points, being especially small for the hydrogen-bonded contacts. The same is true for kinetic and potential energy densities. This is also the case for the electrostatic potential distribution, which is statistically most significant in the hydrogen-bonded regions. Standard deviations for the integrated atomic charges are equal to about 0.1 e. Dipole moments for the water molecule are comparable with

  20. Direct Imaging of Charge Density Modulation in Switchable Two-Dimensional Electron Gas at the Oxide Hetero-Interfaces by Using Electron Bean Inline Holography

    DTIC Science & Technology

    2015-08-16

    to extract the internal electrostatic potential, V (x, y), and the charge density, ρ (x, y), distribution from the phase information of exit...potential, from which electric field is obtained directly. In order to extract a charge density of the 2-DEG from, one has to take account of the strong

  1. Determination of Body Density for Twelve Bird Species

    DTIC Science & Technology

    1993-04-01

    8217Calon Distribution Availability Codes SM Avail! andi I or Dis1 Special V List of Tables TABLE PAGE 1 The Mean Density and Mass of 12 Birds of 12 Species...When Dry ... ............................... 9 2 The Mean Density and Mass of 12 Birds of 12 Species After Soaking in Water ................... 10 3...The Mean Density and Mass of 12 Birds of 12 Species After Plucking All Feathers ............. 11 4 The Mean Length-to-diameter Ratio of 12 Birds of 12

  2. The impact of non-uniform capsid charge density on virus assembly

    NASA Astrophysics Data System (ADS)

    Li, Siyu; Erdemci-Tandogan, Gonca; Wagner, Jef; Zandi, Roya

    Many spherical viruses efficiently encapsulate their genome into shells (capsids) with icosahedral symmetry. Under many circumstances, this process is spontaneous and is primarily driven by the electrostatic interaction between positively charged capsid proteins and negatively charged genome. Through the free energy minimization of a generic potential, we calculate the optimal encapsulated genome length. In this talk, I will present our results due to a non-uniform charge distribution on the shell and its impact on the optimal size of encapsulated genome. This work was supported by the National Science Foundation through Grant No. DMR-13-10687.

  3. Unusual Spectral Behavior of Charge-Density Waves with Imperfect Nesting in a Quasi-One-Dimensional Metal

    NASA Astrophysics Data System (ADS)

    Schäfer, J.; Sing, M.; Claessen, R.; Rotenberg, Eli; Zhou, X. J.; Thorne, R. E.; Kevan, S. D.

    2003-08-01

    Low-temperature electronic properties of the charge-density-wave system NbSe3 are reported from angle-resolved photoemission at 15K. The effect of two instabilities q1 and q2 on the k-resolved spectral function is observed for the first time. With a pseudogap background, the gap spectra exhibit maxima at Δ*1˜110 meV and Δ*2˜45 meV. Imperfectly nested sections of the Fermi surface lack a Fermi-Dirac edge, and show the signature of a dispersion that is modified by self-energy effects. The energy scale is of the order of the effective gap 2Δ*2. The effect disappears above T2, suggesting a correlation with the charge-density-wave state.

  4. Stripe and Short Range Order in the Charge Density Wave of 1 T -CuxTiSe2

    NASA Astrophysics Data System (ADS)

    Novello, A. M.; Spera, M.; Scarfato, A.; Ubaldini, A.; Giannini, E.; Bowler, D. R.; Renner, Ch.

    2017-01-01

    We study the impact of Cu intercalation on the charge density wave (CDW) in 1 T -CuxTiSe2 by scanning tunneling microscopy and spectroscopy. Cu atoms, identified through density functional theory modeling, are found to intercalate randomly on the octahedral site in the van der Waals gap and to dope delocalized electrons near the Fermi level. While the CDW modulation period does not depend on Cu content, we observe the formation of charge stripe domains at low Cu content (x <0.02 ) and a breaking up of the commensurate order into 2 ×2 domains at higher Cu content. The latter shrink with increasing Cu concentration and tend to be phase shifted. These findings invalidate a proposed excitonic pairing as the primary CDW formation mechanism in this material.

  5. Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment.

    PubMed

    Xin, Encheng; Ju, Yong; Yuan, Haiwen

    2016-10-20

    A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density.

  6. Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment

    PubMed Central

    Xin, Encheng; Ju, Yong; Yuan, Haiwen

    2016-01-01

    A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density. PMID:27775627

  7. An effective longitudinal space-charge impedance model for beamswith non-uniform and non-axissymmetric transverse density

    SciTech Connect

    Venturini, Marco

    2007-06-29

    Use of a one-dimensional model of longitudinal space-charge(SC) impedance has been proposed for studying the microbunchinginstability in single-pass delivery systems relevant for the nextgeneration of FELs. For beams with uniform transverse density andcircular cross-section of radius r_b the SC impedance can be expressed ina handy analytical form, making this model particularly convenient. Inthis report we show how with an appropriate choice of r_b one can usethis as an effective-beam model to approximate beams with non-axissymmetric and non-uniform transverse densities.

  8. Stretching the limits of membrane charge density using Dendrimer Lipids - New Highly Transfecting Hexagonal Phases for Gene Delivery

    NASA Astrophysics Data System (ADS)

    Ewert, Kai; Zidovska, Alexandra; Evans, Heather M.; Safinya, Cyrus R.

    2006-03-01

    Newly designed multivalent lipids ranging in head group charge from 4+ to 16+ have been synthesized and investigated as DNA delivery vectors. These dendritic lipids (DLs) allow a controlled study of the relationship between membrane charge density (σ) and transfection efficiency (TE). An earlier report from our group described that TE of different cationic lipids of charge 1+ to 5+ follows a common, bell shaped curve as a function of membrane charge density [1]. To further probe this universal behavior, the dendritic lipids with higher valence were designed in order to reach higher values of σ. Structural studies using x-ray diffraction reveal new phases, where cylindrical micelles of DLs form a hexagonal lattice which holds together a continuous DNA network, described as HI^C [2]. The new hexagonal phase is highly transfecting in the regime where the TE of lamellar complexes follows a decrease in the bell curve. Small angle x-ray scattering studies have revealed a rich phase diagram of micelles made from DL/DOPC mixtures. Funding provided by NIH GM-59288 and NSF DMR-0503347. [1] A. Ahmad et al., J. Gene Med., 2005, V7:739-748. [2] K. Ewert et al., J. Am. Chem. Soc., (submitted).

  9. Electric response of a magnetic colloid to periodic external excitation for different nanoparticles concentrations: Determination of the particles' effective charge

    NASA Astrophysics Data System (ADS)

    Batalioto, F.; Barbero, G.; Sehnem, A. L.; Figueiredo Neto, A. M.

    2016-08-01

    The effective electric charge of a nanoparticle in an ionic magnetic colloidal system (an ionic ferrofluid) is determined by using the impedance spectroscopy technique. The electric response of the samples to a harmonic external electric field excitation is described by means of the Poisson-Nernst-Planck model. The model proposed for the theoretical interpretation of the impedance spectroscopy data considers that the magnetic particles are electrically charged with H+ and have in their vicinity Cl- counterions, resulting in an effective charge Qeff. In the presence of an harmonic, in time, external field (frequency bigger than 10 4 Hz ) particles are assumed to be at rest, due to inertial reason. In this framework, the response of the cell is due to the H+ and Cl- present in the solution. From the spectra of the real and imaginary components of the electric impedance of the cell, by means of a best fit procedure to our model, we derive the effective electric charge of the magnetic particles and the bulk density of ions. From an independent measurement of the ζ-potential of the suspension, it is possible to calculate the hydrodynamic radius of the particle, in good agreement with that independently measured.

  10. Determining mutation density using Restriction Enzyme Sequence Comparative Analysis (RESCAN)

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The average mutation density of a mutant population is a major consideration when developing resources for the efficient, cost-effective implementation of reverse genetics methods such as Targeting of Induced Local Lesions in Genomes (TILLING). Reliable estimates of mutation density can be achieved ...

  11. Density-Gradient Determination of Osmotic Potential in Plant Cells

    ERIC Educational Resources Information Center

    Nabors, Murray W.

    1973-01-01

    Describes a method for measuring osmotic potential which is suitable for high school and college biology classes. This method introduces students to the hard-to-visualize technique of using density gradients to separate cells or cell constituents of differing densities. (JR)

  12. Topological defects in systems with two competing order parameters: Application to superconductors with charge- and spin-density waves

    NASA Astrophysics Data System (ADS)

    Moor, Andreas; Volkov, Anatoly F.; Efetov, Konstantin B.

    2014-12-01

    On the basis of coupled Ginzburg-Landau equations we study nonhomogeneous states in systems with two order parameters (OPs). Superconductors with a superconducting OP Δ and a charge- or spin-density wave with amplitude W are examples of such systems. When one OP, say Δ , has a form of a topological defect, like, e.g., a vortex or domain wall between the domains with the phases 0 and π , the other OP W is determined by the Gross-Pitaevskii equation and is localized at the center of the defect. We consider in detail the domain-wall defect for Δ and show that the shape of the associated solution for W depends on temperature and doping (or on the curvature of the Fermi surface) μ . It turns out that, provided the temperature or doping level is close to some discrete values Tn and μn, the spatial dependence of the function W (x ) is determined by the form of the eigenfunctions of the linearized Gross-Pitaevskii equation. The spatial dependence of W0 corresponding to the ground state has the form of a soliton, while other possible solutions Wn(x ) have nodes. The inverse situation when W (x ) has the form of a topological defect and Δ (x ) is localized at the center of this defect is also possible. In particular, we predict a surface or interfacial superconductivity in a system where a superconductor is in contact with a material that suppresses W . This superconductivity should have rather unusual temperature dependence existing only in certain intervals of temperature. Possible experimental realizations of such nonhomogeneous states of OPs are discussed.

  13. Nonequilibrium Dynamical Mean-Field Theory for the Charge-Density-Wave Phase of the Falicov-Kimball Model

    SciTech Connect

    Matveev, O. P.; Shvaika, A. M.; Devereaux, T. P.; Freericks, J. K.

    2015-12-08

    Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed in an uniform external dc electric field. We present a complete derivation for nonequilibrium dynamical mean-field theory Green’s functions defined on the Keldysh-Schwinger time contour. We also discuss numerical issues involved in solving the coupled equations.

  14. Giant Nernst effect in the incommensurate charge density wave state of P4W12O44

    NASA Astrophysics Data System (ADS)

    Kolincio, Kamil K.; Daou, Ramzy; Pérez, Olivier; Guérin, Laurent; Fertey, Pierre; Pautrat, Alain

    2016-12-01

    We report the study of Nernst effect in quasi-low-dimensional tungsten bronze P4W12O44 showing a sequence of Peierls instabilities. We demonstrate that both condensation of the electronic carriers in the charge density wave state and the existence of high-mobility electrons and holes originating from the small pockets remaining in the incompletely nested Fermi surface give rise to a Nernst effect of a magnitude similar to that observed in heavy fermion compounds.

  15. Polarization curve measurements combined with potential probe sensing for determining current density distribution in vanadium redox-flow batteries

    NASA Astrophysics Data System (ADS)

    Becker, Maik; Bredemeyer, Niels; Tenhumberg, Nils; Turek, Thomas

    2016-03-01

    Potential probes are applied to vanadium redox-flow batteries for determination of effective felt resistance and current density distribution. During the measurement of polarization curves in 100 cm2 cells with different carbon felt compression rates, alternating potential steps at cell voltages between 0.6 V and 2.0 V are applied. Polarization curves are recorded at different flow rates and states of charge of the battery. Increasing compression rates lead to lower effective felt resistances and a more uniform resistance distribution. Low flow rates at high or low state of charge result in non-linear current density distribution with high gradients, while high flow rates give rise to a nearly linear behavior.

  16. Comparison of Classical and Charge Storage Methods for Determining Conductivity of Thin Film Insulators

    NASA Technical Reports Server (NTRS)

    Swaminathan, Prasanna; Dennison, J. R.; Sim, Alec; Brunson, Jerilyn; Crapo, Eric; Frederickson, A. R.

    2004-01-01

    Conductivity of insulating materials is a key parameter to determine how accumulated charge will distribute across the spacecraft and how rapidly charge imbalance will dissipate. Classical ASTM and IEC methods to measure thin film insulator conductivity apply a constant voltage to two electrodes around the sample and measure the resulting current for tens of minutes. However, conductivity is more appropriately measured for spacecraft charging applications as the "decay" of charge deposited on the surface of an insulator. Charge decay methods expose one side of the insulator in vacuum to sequences of charged particles, light, and plasma, with a metal electrode attached to the other side of the insulator. Data are obtained by capacitive coupling to measure both the resulting voltage on the open surface and emission of electrons from the exposed surface, as well monitoring currents to the electrode. Instrumentation for both classical and charge storage decay methods has been developed and tested at Jet Propulsion Laboratory (JPL) and at Utah State University (USU). Details of the apparatus, test methods and data analysis are given here. The JPL charge storage decay chamber is a first-generation instrument, designed to make detailed measurements on only three to five samples at a time. Because samples must typically be tested for over a month, a second-generation high sample throughput charge storage decay chamber was developed at USU with the capability of testing up to 32 samples simultaneously. Details are provided about the instrumentation to measure surface charge and current; for charge deposition apparatus and control; the sample holders to properly isolate the mounted samples; the sample carousel to rotate samples into place; the control of the sample environment including sample vacuum, ambient gas, and sample temperature; and the computer control and data acquisition systems. Measurements are compared here for a number of thin film insulators using both

  17. determination of current density distribution in an electron beam

    NASA Astrophysics Data System (ADS)

    Kandel, Yudhishthir Prasad

    Electron beams are useful in many applications because they can be focused down to a spot far exceeding the physical limit of focusing visible light or x-rays. Additionally, electron beams are useful in transferring concentrated amounts of energy to a very small well defined region of a target for a fixed duration. This has led to the development of both scanning electron microscopes (SEMs) and electron beam lithography. The goal of this work was to develop a general method that accurately and easily yields the best estimate of the electron current density distribution of a focused electron beam, known as point spread function (PSF). The method developed is fast, easy to use and accurate. Two specific areas of research have been addressed for PSF determination. The first is concerned with the monotonic response of EUV photoresist as a function of electron beam dose. An external metrology is used for mapping the change in thickness that is smaller than the beam spot size. The method developed in this study simultaneously gives the photo-resist thickness change as a function of electron dose and electron beam PSF. A second thrust of this research has been to develop set of PSF characterization approaches that apply to the SEM. Here a knowledge of the PSF offers many benefits including the ability to monitor and optimize SEM performance such as astigmatism control. Perhaps, even more importantly, a knowledge of the PSF combined with a series of well-defined experimental steps has led to the development of new methods for improving the resolution of SEM images through computational means rather than very costly and complex equipment modification.

  18. ISS FPP Ionospheric Electron Density and Temperature Measurements: Results, Comparison with the IRI-90 Model, and Implications for ISS Charging

    NASA Technical Reports Server (NTRS)

    Ferguson, D. C.; Hillard, G. B.; Morton, T. L.; Personen, R.

    2003-01-01

    We give measurement results of electron temperature and electron density from the Floating Potential Probe (FPP) on the International Space Station (ISS), and relate them to the electron current collection of the ISS solar arrays and the degree of charging of ISS when its Plasma Contacting Units (PCUs) are not operating. We show that on days of high solar activity index Kp, high levels of ISS charging are significantly more probable than on days of low solar activity, due to some abnormally low morning electron temperatures. Although the FPP electron temperatures measured are almost always higher than predicted by the International Reference Ionosphere 90 model (IRI-90), it is shown that the CHAMP satellite Langmuir Probe (PLP) also shows low dawn electron temperatures on the same day as those found by FPP. It is further shown that similar high levels of predicted charging, accompanied by vxB charging on the ISS structure, could exceed the -40 V specification on ISS charging, and could be dangerous to ISS astronauts if the PCUs fail to operate.

  19. Determination of Defect Densities in High Electron Mobility Transistors Using Current Transient DLTS

    NASA Astrophysics Data System (ADS)

    Palma, John; Mil'shtein, Samson

    2011-12-01

    Since its introduction, Deep Level Transient Spectroscopy (DLTS) has become the preferred tool for investigating semiconductor defects. The limitations of measuring the small changes in gate capacitance in transistors led to the advent of current transient DLTS where the defects manifest themselves as a small change in drain current. However, this method was introduced at a time when heterostructure devices, such as High Electron Mobility Transistors (HEMTs), were non-existent and fails in determining defect concentrations in these modern devices. This study establishes a method by which defect concentrations can be determined in HEMT structures using current transient DLTS. First, the relationship between the change in the trap charge and the transistor drain current is established. Then, a computer aided technique is described which determines the volume within the device where the Fermi level crosses the trap energy. The result is that trap densities and their locations can be determined. DLTS measurements revealed two traps with ET = 0.43 and Nt = 1.1×1017cm-3, and ET = 0.19 and Nt = 3.1×1017 cm-3 for a tested HEMT.

  20. A new technique to determine the lightning charge location from the electric field vector measurements

    NASA Astrophysics Data System (ADS)

    Ravichandran, M.; Kamra, A. K.

    2004-03-01

    A new technique to find out the magnitude and location of the net charge center and the charge destroyed in a lightning flash in a thundercloud has been proposed. The technique is based on the measurements of the electric field vector on the ground surface during a lightning flash. The technique has the advantage of field measurements being made at only one station if simultaneous measurements for the distance of lightning are made with time-to-thunder technique. From our measurements made with a spherical field meter with Maxwell's current density, typical cases of cloud-to-cloud and cloud-to-ground discharges are analyzed. The values of above parameters calculated from this technique are within the normal range of these variables in thunderclouds inferred from other techniques. However, the charge values show significant change when the electric field vector instead of only the vertical electric field measured by conventional field mill is used for the calculations.

  1. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from DFT Studies

    SciTech Connect

    Das, Ujjal; Zhang, Guanghui; Hu, Bo; Hock, Adam S.; Redfern, Paul C.; Miller, Jeffrey T.; Curtiss, Larry A.

    2015-12-01

    Amorphous silica (SiO2) is commonly used as a support in heterogeneous catalysis. However, due to the structural disorder and temperature induced change of surface morphology, the structures of silica supported metal catalysts are difficult to determine. Most studies are primarily focused on understanding the interactions of different types of surface hydroxyl groups with metal ions. In comparison, the effect of siloxane ring size on the structure of silica supported metal catalysts and how it affects catalytic activity is poorly understood. Here, we have used density functional theory calculations to understand the effect of siloxane ring strain on structure and activity of different monomeric Lewis acid metal sites on silica. In particular, we have found that large siloxane rings favor strong dative bonding interaction between metal ion and surface hydroxyls, leading to the formation of high-coordinate metal sites. In comparison, metal-silanol interaction is weak in small siloxane rings, resulting in low-coordinate metal sites. The physical origin of this size dependence is associated with siloxane ring strain, and, a correlation between metal-silanol interaction energy and ring strain energy has been observed. In addition to ring strain, the strength of the metal-silanol interaction also depends on the positive charge density of the cations. In fact, a correlation also exists between metal-silanol interaction energy and charge density of several first-row transition and post-transition metals. The theoretical results are compared with the EXAFS data of monomeric Zn(II) and Ga(III) ions grafted on silica. The molecular level insights of how metal ion coordination on silica depends on siloxane ring strain and cation charge density will be useful in the synthesis of new catalysts.

  2. Charge density influences C1 domain ligand affinity and membrane interactions

    PubMed Central

    Lewin, Nancy E.; Kedei, Noemi; Hill, Colin S.; Selezneva, Julia S.; Valle, Christopher J.; Woo, Wonhee; Gorshkova, Inna; Blumberg, Peter M.

    2014-01-01

    The C1 domain, which represents the recognition motif on protein kinase C for the lipophilic second messenger diacylglycerol and its ultrapotent analog the phorbol esters, has emerged as a promising therapeutic target for cancer and other indications. Potential target selectivity is markedly enhanced both because binding reflects ternary complex formation between ligand, the C1 domain, and phospholipid, and because binding drives membrane insertion of the C1 domain, permitting aspects of the C1 domain surface outside the binding site per se to influence binding energetics. Here, focusing on charged residues identified in atypical C1 domains which contribute to their loss of ligand binding activity, we show that increasing charge along the rim of the binding cleft of the protein kinase C δ C1b domain raises the requirement for anionic phospholipids. Correspondingly, it shifts the selectivity of C1 domain translocation to the plasma membrane, which is more negatively charged than internal membranes. This change in localization is most pronounced in the case of more hydrophilic ligands, which provide weaker membrane stabilization than do the more hydrophobic ligands, and thus contributes an element to the structure activity relations for C1 domain ligands. Co-expressing pairs of C1 containing constructs with differing charges each expressing a distinct fluorescent tag provided a powerful tool to demonstrate the effect of increasing charge in the C1 domain. PMID:24777910

  3. Mapping Optimal Charge Density and Length of ROMP-Based PTDMs for siRNA Internalization.

    PubMed

    Caffrey, Leah M; deRonde, Brittany M; Minter, Lisa M; Tew, Gregory N

    2016-10-10

    A fundamental understanding of how polymer structure impacts internalization and delivery of biologically relevant cargoes, particularly small interfering ribonucleic acid (siRNA), is of critical importance to the successful design of improved delivery reagents. Herein we report the use of ring-opening metathesis polymerization (ROMP) methods to synthesize two series of guanidinium-rich protein transduction domain mimics (PTDMs): one based on an imide scaffold that contains one guanidinium moiety per repeat unit, and another based on a diester scaffold that contains two guanidinium moieties per repeat unit. By varying both the degree of polymerization and, in effect, the relative number of cationic charges in each PTDM, the performances of the two ROMP backbones for siRNA internalization were evaluated and compared. Internalization of fluorescently labeled siRNA into Jurkat T cells demonstrated that fluorescein isothiocyanate (FITC)-siRNA internalization had a charge content dependence, with PTDMs containing approximately 40 to 60 cationic charges facilitating the most internalization. Despite this charge content dependence, the imide scaffold yielded much lower viabilities in Jurkat T cells than the corresponding diester PTDMs with similar numbers of cationic charges, suggesting that the diester scaffold is preferred for siRNA internalization and delivery applications. These developments will not only improve our understanding of the structural factors necessary for optimal siRNA internalization, but will also guide the future development of optimized PTDMs for siRNA internalization and delivery.

  4. Coarse-grained density functional theories for metallic alloys: Generalized coherent-potential approximations and charge-excess functional theory

    NASA Astrophysics Data System (ADS)

    Bruno, Ezio; Mammano, Francesco; Fiorino, Antonino; Morabito, Emanuela V.

    2008-04-01

    The class of the generalized coherent-potential approximations (GCPAs) to the density functional theory (DFT) is introduced within the multiple scattering theory formalism with the aim of dealing with ordered or disordered metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn functional and each theory of the class is specified by an external model concerning the potential reconstruction. Most existing DFT implementations of CPA-based theories belong to the GCPA class. The analysis of the formal properties of the density functional defined by GCPA theories shows that it consists of marginally coupled local contributions. Furthermore, it is shown that the GCPA functional does not depend on the details of the charge density and that it can be exactly rewritten as a function of the appropriate charge multipole moments to be associated with each lattice site. A general procedure based on the integration of the qV laws is described that allows for the explicit construction of the same function. The coarse-grained nature of the GCPA density functional implies a great deal of computational advantages and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is shown that a convenient truncated series expansion of the GCPA functional leads to the charge-excess functional (CEF) theory [E. Bruno , Phys. Rev. Lett. 91, 166401 (2003)], which here is offered in a generalized version that includes multipolar interactions. CEF and the GCPA numerical results are compared with status of art linearized augmented plane wave (LAPW) full-potential density functional calculations for 62 bcc- and fcc-based ordered CuZn alloys, in all the range of concentrations. Two facts clearly emerge from these extensive tests. In the first place, the discrepancies between GCPA and CEF results are always within the numerical accuracy of the calculations, both for the site charges and the total energies. In the second place, the

  5. Ionic liquid based lithium battery electrolytes: charge carriers and interactions derived by density functional theory calculations.

    PubMed

    Angenendt, Knut; Johansson, Patrik

    2011-06-23

    The solvation of lithium salts in ionic liquids (ILs) leads to the creation of a lithium ion carrying species quite different from those found in traditional nonaqueous lithium battery electrolytes. The most striking differences are that these species are composed only of ions and in general negatively charged. In many IL-based electrolytes, the dominant species are triplets, and the charge, stability, and size of the triplets have a large impact on the total ion conductivity, the lithium ion mobility, and also the lithium ion delivery at the electrode. As an inherent advantage, the triplets can be altered by selecting lithium salts and ionic liquids with different anions. Thus, within certain limits, the lithium ion carrying species can even be tailored toward distinct important properties for battery application. Here, we show by DFT calculations that the resulting charge carrying species from combinations of ionic liquids and lithium salts and also some resulting electrolyte properties can be predicted.

  6. A Technique to Determine Billet Core Charge Weight for P/M Fuel Tubes

    SciTech Connect

    Peacock, H.B.

    2001-07-02

    The core length in an extruded tube depends on the weight of powder in the billet core. In the past, the amount of aluminum powder needed to give a specified core length was determined empirically. This report gives a technique for calculating the weight of aluminum powder for the P/M core. An equation has been derived which can be used to determine the amount of aluminum needed for P/M billet core charge weights. Good agreement was obtained when compared to Mark 22 tube extrusion data. From the calculated charge weight, the elastomeric bag can be designed and made to compact the U3O8-Al core.

  7. Absolute Measurement of Electron Cloud Density in aPositively-Charged Particle Beam

    SciTech Connect

    Kireeff Covo, Michel; Molvik, Arthur W.; Friedman, Alex; Vay,Jean-Luc; Seidl, Peter A.; Logan, Grant; Baca, David; Vujic, Jasmina L.

    2006-04-27

    Clouds of stray electrons are ubiquitous in particle accelerators and frequently limit the performance of storage rings. Earlier measurements of electron energy distribution and flux to the walls provided only a relative electron cloud density. We have measured electron accumulation using ions expelled by the beam. The ion energy distribution maps the depressed beam potential and gives the dynamic cloud density. Clearing electrode current reveals the static background cloud density, allowing the first absolute measurement of the time-dependent electron cloud density during the beam pulse.

  8. Absolute Measurement of Electron Cloud Density in a Positively-Charged Particle Beam

    SciTech Connect

    Covo, M K; Molvik, A W; Friedman, A; Vay, J; Seidl, P A; Logan, B G; Baca, D; Vujic, J L

    2006-05-18

    Clouds of stray electrons are ubiquitous in particle accelerators and frequently limit the performance of storage rings. Earlier measurements of electron energy distribution and flux to the walls provided only a relative electron cloud density. We have measured electron accumulation using ions expelled by the beam. The ion energy distribution maps the depressed beam potential and gives the dynamic cloud density. Clearing electrode current reveals the static background cloud density, allowing the first absolute measurement of the time-dependent electron cloud density during the beam pulse.

  9. Absolute measurement of electron-cloud density in a positively charged particle beam.

    PubMed

    Kireeff Covo, Michel; Molvik, Arthur W; Friedman, Alex; Vay, Jean-Luc; Seidl, Peter A; Logan, Grant; Baca, David; Vujic, Jasmina L

    2006-08-04

    Clouds of stray electrons are ubiquitous in particle accelerators and frequently limit the performance of storage rings. Earlier measurements of electron energy distribution and flux to the walls provided only a relative electron-cloud density. We have measured electron accumulation using ions expelled by the beam. The ion energy distribution maps the depressed beam potential and gives the dynamic cloud density. Clearing electrode current reveals the static background cloud density, allowing the first absolute measurement of the time-dependent electron-cloud density during the beam pulse.

  10. Modeling on oxide dependent 2DEG sheet charge density and threshold voltage in AlGaN/GaN MOSHEMT

    NASA Astrophysics Data System (ADS)

    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.

  11. Soft X-ray synchrotron radiation spectroscopy study of rare-earth chalcogenide charge-density wave compounds

    NASA Astrophysics Data System (ADS)

    Lee, Eunsook; Kim, Hyun Woo; Seong, Seungho; Denlinger, J. D.; Kwon, Y. S.; Kang, J.-S.

    2017-02-01

    The electronic structures of the layered rare-earth chalcogenide compounds of CeTe2, PrTe2, and PrTe3, which have the charge-density wave (CDW) transition and possibly the chiral transition, have been investigated by employing soft X-ray absorption spectroscopy (XAS) and angle-resolved photoemission spectroscopy (ARPES). R 3 d XAS measurements show that the valence states of Ce and Pr ions are nearly trivalent in all the compounds. Similar band dispersions are observed in their measured ARPES data, but with the band positions in PrTe3 being shifted up in energy compared to those in CeTe2 and PrTe2. These findings suggest that their Te 5 p band structures are determined mainly by the 2D interactions in the Te(2)/Te(3) sheets, but with a larger number of holes in the Te 5 p bands in PrTe3 than in CeTe2 and PrTe2. The measured constant energy maps of CeTe2, PrTe2, and PrTe3 for high binding energies are similar to one another, reflecting the Te 5 p band structures of the Te(2)/Te(3) square nets. In contrast, the Fermi surfaces (FSs) of CeTe2 and PrTe3 exhibit extra features, different from the FS of the ideal Te(2)/Te(3) square nets, which arise from the CDW-induced FS reconstruction in the Te(2)/Te(3) sheets.

  12. Mean-field and density-functional studies of charge ordering and magnetic transitions in lanthanum manganites

    NASA Astrophysics Data System (ADS)

    Mishra, Snigdharaj Kumar

    Manganese oxides with perovskite structure exhibit many interesting properties. Recently colossal magnetoresistance (CMR) was observed in these oxides. They show extremely large change in electrical resistance in response to applied magnetic fields. This property has lots of technological relevance for the development of magnetic memory and switching devices. These oxides also show transitions from antiferromagnet to ferromagnet coupled with charge-order to charge-nonorder transition. In this dissertation we examine the electronic origin of these phenomena of lanthanum manganites by studying a model electronic Hamiltonian, which includes double-exchange, super-exchange, and Hubbard terms, using a combination of Hartree-Fock approximation and an exact diagonalization scheme. The existence of "canted" spin order is investigated at zero temperature. We find that the double-exchange mechanism does not always lead to a canted magnetic state, even for small carrier concentration. The canting may be suppressed in these compounds for the typical electronic parameters. We study the charge ordering and magnetic transitions in the perovskites by solving the Hamiltonian both at zero and finite temperature. At zero temperature as we increase the strength of the extended-Hubbard repulsion (Usb1), a first-order transition from a charge-non-ordered metallic ferromagnet (FN) to a charge-ordered, insulating antiferromagnet (AFO) is obtained. The AFO-FN transition is also obtained by increasing the temperature T. The melting of charge ordering as a function of temperature, doping concentration and magnetic field is also examined. Different phases are obtained as a function of temperature and doping concentration. These are in qualitative agreement with experimental data. We study the electronic structures of pyrochlores by the density-functional LMTO method and show that the double-exchange mechanism is relevant for these compounds as well.

  13. A simplified density functional theory method for investigating charged adsorbates on an ultrathin, insulating film supported by a metal substrate.

    PubMed

    Scivetti, Ivan; Persson, Mats

    2014-04-02

    A simplified density functional theory (DFT) method for investigating charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a perfect conductor (PC) model to approximate the electrostatic response of the metal substrate, while the film and the adsorbate are both treated fully within DFT (Scivetti and Persson 2013 J. Phys.: Condens. Matter 25 355006). The missing interactions between the metal substrate and the insulating film in the PC approximation are modelled by a simple force field (FF). The parameters of the PC model and the force field are obtained from DFT calculations of the film and the substrate, here shown explicitly for a NaCl bilayer supported by a Cu(100) surface. In order to obtain some of these parameters and the polarizability of the force field, we have to include an external, uniformly charged plane in the DFT calculations, which has required the development of a periodic DFT formalism to include such a charged plane in the presence of a metal substrate. This extension and implementation should be of more general interest and applicable to other challenging problems, for instance, in electrochemistry. As illustrated for the gold atom on the NaCl bilayer supported by a Cu(100) surface, our new DFT-PC-FF method allows us to handle different charge states of adsorbates in a controlled and accurate manner with a considerable reduction of the computational time. In addition, it is now possible to calculate vertical transition and reorganization energies for the charging and discharging of adsorbates that cannot be obtained by current DFT methodologies that include the metal substrate. We find that the computed vertical transition energy for charging of the gold adatom is in good agreement with experiments.

  14. Ionic Wind Phenomenon and Charge Carrier Mobility in Very High Density Argon Corona Discharge Plasma

    NASA Astrophysics Data System (ADS)

    Nur, M.; Bonifaci, N.; Denat, A.

    2014-04-01

    Wind ions phenomenon has been observed in the high density argon corona discharge plasma. Corona discharge plasma was produced by point to plane electrodes and high voltage DC. Light emission from the recombination process was observed visually. The light emission proper follow the electric field lines that occur between point and plane electrodes. By using saturation current, the mobilities of non-thermal electrons and ions have been obtained in argon gas and liquid with variation of density from 2,5 1021 to 2 1022 cm-3. In the case of ions, we found that the behaviour of the apparent mobility inversely proportional to the density or follow the Langevin variation law. For non-thermal electron, mobility decreases and approximately follows a variation of Langevin type until the density <= 0,25 the critical density of argon.

  15. Femtosecond x rays link melting of charge-density wave correlations and light-enhanced coherent transport in YBa2Cu3O6.6

    DOE PAGES

    Först, M.; Frano, A.; Kaiser, S.; ...

    2014-11-17

    In this study, we use femtosecond resonant soft x-ray diffraction to measure the optically stimulated ultrafast changes of charge density wave correlations in underdoped YBa₂Cu₃O₆.₆. We find that when coherent interlayer transport is enhanced by optical excitation of the apical oxygen distortions, at least 50% of the in-plane charge density wave order is melted. These results indicate that charge ordering and superconductivity may be competing up to the charge ordering transition temperature, with the latter becoming a hidden phase that is accessible only by nonlinear phonon excitation.

  16. Determination of the muon charge sign with the dipolar spectrometers of the OPERA experiment

    NASA Astrophysics Data System (ADS)

    Agafonova, N.; Aleksandrov, A.; Anokhina, A.; Aoki, S.; Ariga, A.; Ariga, T.; Bender, D.; Bertolin, A.; Bozza, C.; Brugnera, R.; Buonaura, A.; Buontempo, S.; Büttner, B.; Chernyavsky, M.; Chukanov, A.; Consiglio, L.; D'Ambrosio, N.; De Lellis, G.; De Serio, M.; Del Amo Sanchez, P.; Di Crescenzo, A.; Di Ferdinando, D.; Di Marco, N.; Dmitrievski, S.; Dracos, M.; Duchesneau, D.; Dusini, S.; Dzhatdoev, T.; Ebert, J.; Ereditato, A.; Fini, R. A.; Fukuda, T.; Galati, G.; Garfagnini, A.; Giacomelli, G.; Göllnitz, C.; Goldberg, J.; Goloubkov, D.; Gornushkin, Y.; Grella, G.; Guler, M.; Gustavino, C.; Hagner, C.; Hara, T.; Hollnagel, A.; Hosseini, B.; Ishida, H.; Ishiguro, K.; Jakovcic, K.; Jollet, C.; Kamiscioglu, C.; Kamiscioglu, M.; Kawada, J.; Kim, J. H.; Kim, S. H.; Kitagawa, N.; Klicek, B.; Kodama, K.; Komatsu, M.; Kose, U.; Kreslo, I.; Lauria, A.; Lenkeit, J.; Ljubicic, A.; Longhin, A.; Loverre, P.; Malgin, A.; Malenica, M.; Mandrioli, G.; Matsuo, T.; Matveev, V.; Mauri, N.; Medinaceli, E.; Meregaglia, A.; Meyer, M.; Mikado, S.; Monacelli, P.; Montesi, M. C.; Morishima, K.; Muciaccia, M. T.; Naganawa, N.; Naka, T.; Nakamura, M.; Nakano, T.; Nakatsuka, Y.; Niwa, K.; Ogawa, S.; Okateva, N.; Olshevsky, A.; Omura, T.; Ozaki, K.; Paoloni, A.; Park, B. D.; Park, I. G.; Pasqualini, L.; Pastore, A.; Patrizii, L.; Pessard, H.; Pistillo, C.; Podgrudkov, D.; Polukhina, N.; Pozzato, M.; Pupilli, F.; Roda, M.; Rokujo, H.; Roganova, T.; Rosa, G.; Rostovtseva, I.; Ryazhskaya, O.; Sato, O.; Sato, Y.; Schembri, A.; Shakiryanova, I.; Shchedrina, T.; Sheshukov, A.; Shibuya, H.; Shiraishi, T.; Shoziyoev, G.; Simone, S.; Sioli, M.; Sirignano, C.; Sirri, G.; Spinetti, M.; Stanco, L.; Starkov, N.; Stellacci, S. M.; Stipcevic, M.; Strolin, P.; Takahashi, S.; Tenti, M.; Terranova, F.; Tioukov, V.; Tufanli, S.; Vilain, P.; Vladimirov, M.; Votano, L.; Vuilleumier, J. L.; Wilquet, G.; Wonsak, B.; Yoon, C. S.; Zaitsev, Y.; Zemskova, S.; Zghiche, A.

    2016-07-01

    The OPERA long-baseline neutrino-oscillation experiment has observed the direct appearance of ντ in the CNGS νμ beam. Two large muon magnetic spectrometers are used to identify muons produced in the τ leptonic decay and in νμ CC interactions by measuring their charge and momentum. Besides the kinematic analysis of the τ decays, background resulting from the decay of charmed particles produced in νμ CC interactions is reduced by efficiently identifying the muon track. A new method for the charge sign determination has been applied, via a weighted angular matching of the straight track-segments reconstructed in the different parts of the dipole magnets. Results obtained for Monte Carlo and real data are presented. Comparison with a method where no matching is used shows a significant reduction of up to 40% of the fraction of wrongly determined charges.

  17. 40 CFR Appendix C to Subpart Nnn... - Method for the Determination of Product Density

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Density C Appendix C to Subpart NNN of Part 63 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY..., Subpt. NNN, App. C Appendix C to Subpart NNN of Part 63—Method for the Determination of Product Density 1. Purpose The purpose of this test is to determine the product density of cured blanket...

  18. 40 CFR Appendix C to Subpart Nnn... - Method for the Determination of Product Density

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Density C Appendix C to Subpart NNN of Part 63 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY..., Subpt. NNN, App. C Appendix C to Subpart NNN of Part 63—Method for the Determination of Product Density 1. Purpose The purpose of this test is to determine the product density of cured blanket...

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

    NASA Astrophysics Data System (ADS)

    Hiemstra, Tjisse; Van Riemsdijk, Willem H.

    2009-08-01

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

  20. Determination of the atomic density of rubidium-87

    NASA Astrophysics Data System (ADS)

    Zhao, Meng; Zhang, Kai; Chen, Li-Qing

    2015-09-01

    Atomic density is a basic and important parameter in quantum optics, nonlinear optics, and precision measurement. In the past few decades, several methods have been used to measure atomic density, such as thermionic effect, optical absorption, and resonance fluorescence. The main error of these experiments stemmed from depopulation of the energy level, self-absorption, and the broad bandwidth of the laser. Here we demonstrate the atomic density of 87Rb vapor in paraffin coated cell between 297 K and 334 K mainly using fluorescence measurement. Optical pumping, anti-relaxation coating, and absorption compensation approaches are used to decrease measurement error. These measurement methods are suitable for vapor temperature at dozens of degrees. The fitting function for the experimental data of 87Rb atomic density is given. Project supported by the Natural Science Foundation of China (Grant Nos. 11274118 and 11474095), the Innovation Program of Shanghai Municipal Education Commission of China (Grant No. 13ZZ036), and the Fundamental Research Funds for the Central Universities of China.

  1. Host densities as determinants of abundance in parasite communities

    PubMed Central

    Arneberg, P.; Skorping, A.; Grenfell, B.; Read, A. F.

    1998-01-01

    Several epidemiological models predict a positive relationship between host population density and abundance of directly transmitted macroparasites. Here, we generalize these, and test the prediction by a comparative study. We used data on communities of gastrointestinal strongylid nematodes from 19 mammalian species, representing examination of 6670 individual hosts. We studied both the average abundance of all strongylid nematodes within a host species, and the two components of abundance, prevalence and intensity. The effects of host body weight, diet, fecundity and age at maturity and parasite body size were controlled for directly, and the phylogenetically independent contrast method was used to control for confounding factors more generally. Host population density and average parasite abundance were strongly positively correlated within mammalian taxa, and across all species when the effects of host body weight were controlled for. Controlling for other variables did not change this. Even when looking at single parasite species occurring in several host species, abundance was highest in the host species with the highest population density. Prevalence and intensity showed similar patterns. These patterns provide the first macroecological evidence consistent with the prediction that transmission rates depend on host population density in natural parasite communities.

  2. Colloid Titration--A Rapid Method for the Determination of Charged Colloid.

    ERIC Educational Resources Information Center

    Ueno, Keihei; Kina, Ken'yu

    1985-01-01

    "Colloid titration" is a volumetric method for determining charged polyelectrolytes in aqueous solutions. The principle of colloid titration, reagents used in the procedure, methods of endpoint detection, preparation of reagent solutions, general procedure used, results obtained, and pH profile of colloid titration are considered. (JN)

  3. 42 CFR 405.509 - Determining the inflation-indexed charge.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 42 Public Health 2 2014-10-01 2014-10-01 false Determining the inflation-indexed charge. 405.509 Section 405.509 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES MEDICARE PROGRAM FEDERAL HEALTH INSURANCE FOR THE AGED AND DISABLED Criteria for...

  4. Anisotropic symmetry breaking in two-dimensional charge density waves of ErTe3 investigated by femtosecond electron crystallography

    NASA Astrophysics Data System (ADS)

    Zhou, Faran; Golubev, Timofey; Hwang, Bin; Ruan, Chong-Yu; Duxbury, Phil; Malliakas, Christos; Kanatzidis, Mercouri

    2015-03-01

    Electron-phonon interactions can give rise to various charge-ordered states, especially at low dimensions, where Fermi surface is more prone to form nesting. Rare earth tritellurides compound ErTe3 develops charge density waves (CDW) along two perpendicular directions at different temperatures. By directly probing the order parameters of the two CDWs using femtosecond electron crystallography under different temperatures and driving photonic energy, we investigated the emergences of competing CDW orders in a dynamical phase diagram. The anisotropic symmetry breaking and the role of electron-phonon coupling, and photo-doping effect are discussed in reference to other CDW systems. Our work is supported by Department of Energy under Grant No. DE-FG02-06ER46309.

  5. Parametric study of a high current-density EBIS Charge Breeder regarding Two Stream plasma Instability (TSI)

    NASA Astrophysics Data System (ADS)

    Shornikov, Andrey; Mertzig, Robert; Breitenfeldt, Martin; Lombardi, Alessandra; Wenander, Fredrik; Pikin, Alexander

    2016-06-01

    In this paper we report on our results from the design study of an advanced Electron Beam Ion Source (EBIS) based Charge Breeder (ECB). The ECB should fulfill the requirements of the HIE-ISOLDE upgrade, and if possible be adapted for ion injection into TSR@ISOLDE, as well as serve as an early prototype of a future EURISOL ECB. Fulfilling the HIE-ISOLDE/TSR@ISOLDE specifications requires simultaneous increase in electron beam energy, current and current density in order to provide the requested beams with proper charge state, high intensity and with a specified pulse repetition rate. We have carried out a study on the technical requirements of the ECB. The obtained parameters were optimized to comply with technical limitations arising from the electron beam technology and plasma physics in an ECB.

  6. Reinvestigation of the charge density distribution in arc discharge fusion system

    SciTech Connect

    Sheng, Lin Horng; Yee, Lee Kim; Nan, Phua Yeong; Thung, Yong Yun; Khok, Yong Thian; Rahman, Faidz Abd

    2015-04-24

    A continual arc discharge system has been setup and the light intensity of arc discharge has been profiled. The mathematical model of local energy density distribution in arc discharge fusion has been simulated which is in good qualitative agreement with light intensity profile of arc discharge in the experiments. Eventually, the local energy density distribution of arc discharge system is able to be precisely manipulated to act as heat source in the fabrication of fused fiber devices.

  7. Ions in mixed dielectric solvents: density profiles and osmotic pressure between charged interfaces.

    PubMed

    Ben-Yaakov, Dan; Andelman, David; Harries, Daniel; Podgornik, Rudi

    2009-04-30

    The forces between charged macromolecules, usually given in terms of osmotic pressure, are highly affected by the intervening ionic solution. While in most theoretical studies the solution is treated as a homogeneous structureless dielectric medium, recent experimental studies concluded that, for a bathing solution composed of two solvents (binary mixture), the osmotic pressure between charged macromolecules is affected by the binary solvent composition. By adding local solvent composition terms to the free energy, we obtain a general expression for the osmotic pressure, in planar geometry and within the mean-field framework. The added effect is due to the permeability inhomogeneity and nonelectrostatic short-range interactions between the ions and solvents (preferential solvation). This effect is mostly pronounced at small distances and leads to a reduction in the osmotic pressure for macromolecular separations of the order 1-2 nm. Furthermore, it leads to a depletion of one of the two solvents from the charged macromolecules (modeled as planar interfaces). Lastly, by comparing the theoretical results with experimental ones, an explanation based on preferential solvation is offered for recent experiments on the osmotic pressure of DNA solutions.

  8. Influence of satellite aerodynamics on atmospheric density determination.

    NASA Technical Reports Server (NTRS)

    Karr, G. R.; Smith, R. E.

    1972-01-01

    Discussion of aerodynamic factors which influence the interpretation of satellite dynamic response. These factors include: (1) the influence of satellite orientation and shape on the drag coefficient; (2) the effect of changes in the gas flow properties with altitude; and (3) the influence of upper atmospheric winds on the interpretation of data. These factors represent the greatest source of error in current data reduction. For this reason, an estimate is made of a possible correction to present density models.

  9. A Method for Determining Bulk Density, Material Density, and Porosity of Melter Feed During Nuclear Waste Vitrification

    SciTech Connect

    Hilliard, Zachary; Hrma, Pavel; Vance, E.

    2015-09-24

    Abstract Glass making efficiency largely depends on heat transfer to reacting glass batch (melter feed), which in turn is influenced by the bulk density (ρb) and porosity (Φ) as functions of temperature (T). Neither b(T) nor Φ(T) functions are readily accessible to direct measurement, but they can be determined based on monitoring the profile area of heated glass batch pellets and material density of batches quenched at various stages of conversion via pycnometry. For the determination of Φb, the bulk volume must be calculated as a function of temperature. This is done via a program constructed in MATLAB which takes an image of a pellet profile at a given temperature and calculates the volume of said pellet. The quenched density measured by pycnometry must be converted to the density at heat treatment temperature. This is done by taking into account the volume change due to thermal expansion/contraction.

  10. Elevated temperature annealing behaviors of bulk resistivity and space charge density (Neff) of neutron irradiated silicon detectors and materials

    NASA Astrophysics Data System (ADS)

    Z., Li

    1996-02-01

    The bulk resistivity of neutron irradiated detector grade silicon material has been measured under the condition of no or low electrical filed (electrical neutral bulk or ENB condition) after elevated temperature (T = 110°C) anneals (ETA). The ENB resistivity (ρ) for as-irradiated silicon material increases with neutron fluence at low fluences (Φn > 1013 n/cm2). The saturation of the ENB resistivity near the intrinsic value can be explained by the near perfect compensation of all neutron induced deep donors and acceptors in the ENB. After ETA, it has been observed that ρ increases with annealing time for silicon materials irradiated below the saturation and decreases with annealing time for those irradiated after saturation. For those irradiated near the saturation point, ρ increases with annealing time initially and decreases thereafter. This ETA behavior of ρ may be explained by the increase of net acceptor-like deep levels in silicon during the anneal, qualitatively consistent with the observed reverse annealing effect of the space charge density (Neff) in silicon detectors which is an increase of negative space charge density (acceptors) after long term room temperature (RTA) anneal and/or ETA. However, the amount of the increase of net hole concentration (p) of about 5 × 1011 cm-3, corresponding to 20 hours of ETA at 110°C for a fluence of 1.5 × 1014 n/cm2, is still much less than the corresponding increase of Neff of about 1.5 × 1013 cm-3. This suggests that while the ETA restores some of the free carrier concentration (namely holes), there is still a large degree of compensation. The space charge density is still dominated by the deep levels and Neff ≠ p.

  11. Constraining the density dependence of the symmetry energy using the multiplicity and average pT ratios of charged pions

    NASA Astrophysics Data System (ADS)

    Cozma, M. D.

    2017-01-01

    The charged pion multiplicity ratio in intermediate-energy heavy-ion collisions, a probe of the density dependence of symmetry energy above the saturation point, has been proven in a previous study to be extremely sensitive to the strength of the isovector Δ (1232 ) potential in nuclear matter. As there is no knowledge, either from theory or experiment, about the magnitude of this quantity, the extraction of constraints on the slope of the symmetry energy at saturation by using exclusively the mentioned observable is hindered at present. It is shown that, by including the ratio of average pT of charged pions / in the list of fitted observables, the noted problem can be circumvented. A realistic description of this observable requires accounting for the interaction of pions with the dense nuclear matter environment by the incorporation of the so-called S -wave and P -wave pion optical potentials. This is performed within the framework of a quantum molecular dynamics transport model that enforces the conservation of the total energy of the system. It is shown that constraints on the slope of the symmetry energy at saturation density and the strength of the Δ (1232) potential can be simultaneously extracted. A symmetry energy with a value of the slope parameter L >50 MeV is favored, at 1 σ confidence level, from a comparison with published FOPI experimental data. A precise constraint will require experimental data more accurate than presently available, particularly for the charged pion multiplicity ratio, and better knowledge of the density and momentum dependence of the pion potential for the whole range of these two variables probed in intermediate-energy heavy-ion collisions.

  12. Pressure-induced quenching of the charge-density-wave state observed by x-ray diffraction

    SciTech Connect

    Sacchetti, A.

    2010-05-03

    We report an x-ray diffraction study on the charge-density-wave (CDW) LaTe{sub 3} and CeTe{sub 3} compounds as a function of pressure. We extract the lattice constants and the CDW modulation wave-vector, and provide direct evidence for a pressure-induced quenching of the CDW phase. We observe subtle differences between the chemical and mechanical compression of the lattice. We account for these with a scenario where the effective dimensionality in these CDW systems is dependent on the type of lattice compression and has a direct impact on the degree of Fermi surface nesting and on the strength of fluctuation effects.

  13. Effect of impurities or disorder on charge density waves and superconductivity in niobium triselenide, tetrathiotetracene triiodide, and polysulfurnitride

    SciTech Connect

    Fuller, W.W.

    1980-01-01

    In this dissertation I discuss a variety of anisotropic or quasi-one dimensional materials. NbSe/sub 3/, TTT/sub 2/I/sub 3/, and (SN)/sub x/. The possible ground states, superconductivity or charge density waves, of such materials are discussed. In the case of NbSe/sub 3/ and TTT/sub 2/I/sub 3/ the roles of impurities and/or disorder in stabilizing a given ground state has been studied. The ground states were probed via a variety of transport measurements: resistivity and thermopower among others.

  14. A Method to Determine the Density of Foods using X-ray Imaging

    PubMed Central

    Kelkar, Shivangi; Boushey, Carol J; Okos, Martin

    2015-01-01

    Density of foods is an important physical property, which depends on structural properties of food. For porous foods such as baked foods, accurate measurement of density is challenging since traditional density measurement techniques are tedious, operator-dependent and incapable of precise volume measurement of foods. To overcome such limitations, a methodology was developed using both digital radiography(DR) and computed tomography(CT) x-ray imaging to directly determine density of foods. Apparent density was determined directly from x-ray linear attenuation coefficients by scanning at 40, 60, 80 kVp on DR and 45, 55, 70 kVp on CT. The apparent density can be directly determined using CT however sample thickness is needed to determine density using DR. No significant difference (p<0.05) was observed between density obtained from traditional methods, with density determined from x-ray linear attenuation coefficients. Density determined on CT for all foods with mean 0.579 g/cm3 had a standard deviation, SD = 0.0367 g/cm3. Density determination using x-ray linear attenuation was found to be a more efficient technique giving results comparable with conventional techniques. PMID:25848138

  15. Local resilience of the 1 T -TiSe2 charge density wave to Ti self-doping

    NASA Astrophysics Data System (ADS)

    Hildebrand, B.; Jaouen, T.; Didiot, C.; Razzoli, E.; Monney, G.; Mottas, M.-L.; Vanini, F.; Barreteau, C.; Ubaldini, A.; Giannini, E.; Berger, H.; Bowler, D. R.; Aebi, P.

    2017-02-01

    In Ti-intercalated self-doped 1 T -TiSe2 crystals, the charge density wave (CDW) superstructure induces two nonequivalent sites for Ti dopants. Recently, it has been shown that increasing Ti doping dramatically influences the CDW by breaking it into phase-shifted domains. Here, we report scanning tunneling microscopy and spectroscopy experiments that reveal a dopant-site dependence of the CDW gap. Supported by density functional theory, we demonstrate that the loss of the long-range phase coherence introduces an imbalance in the intercalated-Ti site distribution and restrains the CDW gap closure. This local resilient behavior of the 1 T -TiSe2 CDW reveals an entangled mechanism between CDW, periodic lattice distortion, and induced nonequivalent defects.

  16. Influence of Domain Walls in the Incommensurate Charge Density Wave State of Cu Intercalated 1 T -TiSe2

    NASA Astrophysics Data System (ADS)

    Yan, Shichao; Iaia, Davide; Morosan, Emilia; Fradkin, Eduardo; Abbamonte, Peter; Madhavan, Vidya

    2017-03-01

    We report a low-temperature scanning tunneling microscopy study of the charge density wave (CDW) order in 1 T -TiSe2 and Cu0.08TiSe2 . In pristine 1 T -TiSe2 we observe a long-range coherent commensurate CDW (CCDW) order. In contrast, Cu0.08TiSe2 displays an incommensurate CDW (ICDW) phase with localized CCDW domains separated by domain walls. Density of states measurements indicate that the domain walls host an extra population of fermions near the Fermi level which may play a role in the emergence of superconductivity in this system. Fourier transform scanning tunneling spectroscopy studies suggest that the dominant mechanism for CDW formation in the ICDW phase may be electron-phonon coupling.

  17. Effective electrophoretic mobilities and charges of anti-VEGF proteins determined by capillary zone electrophoresis.

    PubMed

    Li, S Kevin; Liddell, Mark R; Wen, He

    2011-06-01

    Macromolecules such as therapeutic proteins currently serve an important role in the treatment of eye diseases such as wet age-related macular degeneration and diabetic retinopathy. Particularly, bevacizumab and ranibizumab have been shown to be effective in the treatment of these diseases. Iontophoresis can be employed to enhance ocular delivery of these macromolecules, but the lack of information on the properties of these macromolecules has hindered its development. The objectives of the present study were to determine the effective electrophoretic mobilities and charges of bevacizumab, ranibizumab, and model compound polystyrene sulfonate (PSS) using capillary zone electrophoresis. Salicylate, lidocaine, and bovine serum albumin (BSA), which have known electrophoretic mobilities in the literature, were also studied to validate the present technique. The hydrodynamic radii and diffusion coefficients of BSA, bevacizumab, ranibizumab, and PSS were measured by dynamic light scattering. The effective charges were calculated using the Einstein relation between diffusion coefficient and electrophoretic mobility and the Henry equation. The results show that bevacizumab and ranibizumab have low electrophoretic mobilities and are net negatively charged in phosphate buffered saline (PBS) of pH 7.4 and 0.16M ionic strength. PSS has high negative charge but the electrophoretic mobility in PBS is lower than that expected from the polymer structure. The present study demonstrated that capillary electrophoresis could be used to characterize the mobility and charge properties of drug candidates in the development of iontophoretic drug delivery.

  18. Effective Electrophoretic Mobilities and Charges of Anti-VEGF Proteins Determined by Capillary Zone Electrophoresis

    PubMed Central

    Li, S. Kevin; Liddell, Mark R.; Wen, He

    2011-01-01

    Macromolecules such as therapeutic proteins currently serve an important role in the treatment of eye diseases such as wet age-related macular degeneration and diabetic retinopathy. Particularly, bevacizumab and ranibizumab have been shown to be effective in the treatment of these diseases. Iontophoresis can be employed to enhance ocular delivery of these macromolecules, but the lack of information on the properties of these macromolecules has hindered its development. The objectives of the present study were to determine the effective electrophoretic mobilities and charges of bevacizumab, ranibizumab, and model compound polystyrene sulfonate (PSS) using capillary zone electrophoresis. Salicylate, lidocaine, and bovine serum albumin (BSA), which have known electrophoretic mobilities in the literature, were also studied to validate the present technique. The hydrodynamic radii and diffusion coefficients of BSA, bevacizumab, ranibizumab, and PSS were measured by dynamic light scattering. The effective charges were calculated using the Einstein relation between diffusion coefficient and electrophoretic mobility and the Henry equation. The results show that bevacizumab and ranibizumab have low electrophoretic mobilities and are net negatively charged in phosphate buffered saline (PBS) of pH 7.4 and 0.16 M ionic strength. PSS has high negative charge but the electrophoretic mobility in PBS is lower than that expected from the polymer structure. The present study demonstrated that capillary electrophoresis could be used to characterize the mobility and charge properties of drug candidates in the development of iontophoretic drug delivery. PMID:21269789

  19. ‘Living’ PEGylation on gold nanoparticles to optimize cancer cell uptake by controlling targeting ligand and charge densities

    NASA Astrophysics Data System (ADS)

    Chen, Hongwei; Paholak, Hayley; Ito, Masayuki; Sansanaphongpricha, Kanokwan; Qian, Wei; Che, Yong; Sun, Duxin

    2013-09-01

    We report and demonstrate biomedical applications of a new technique—‘living’ PEGylation—that allows control of the density and composition of heterobifunctional PEG (HS-PEG-R; thiol-terminated poly(ethylene glycol)) on gold nanoparticles (AuNPs). We first establish ‘living’ PEGylation by incubating HS-PEG5000-COOH with AuNPs (˜20 nm) at increasing molar ratios from zero to 2000. This causes the hydrodynamic layer thickness to differentially increase up to 26 nm. The controlled, gradual increase in PEG-COOH density is revealed after centrifugation, based on the ability to re-suspend the pellet and increase the AuNP absorption. Using a fluorescamine-based assay we quantify differential HS-PEG5000-NH2 binding to AuNPs, revealing that it is highly efficient until AuNP saturation is reached. Furthermore, the zeta potential incrementally changes from -44.9 to +52.2 mV and becomes constant upon saturation. Using ‘living’ PEGylation we prepare AuNPs with different ratios of HS-PEG-RGD (RGD: Arg-Gly-Asp) and incubate them with U-87 MG (malignant glioblastoma) and non-target cells, demonstrating that targeting ligand density is critical to maximizing the efficiency of targeting of AuNPs to cancer cells. We also sequentially control the HS-PEG-R density to develop multifunctional nanoparticles, conjugating positively charged HS-PEG-NH2 at increasing ratios to AuNPs containing negatively charged HS-PEG-COOH to reduce uptake by macrophage cells. This ability to minimize non-specific binding/uptake by healthy cells could further improve targeted nanoparticle efficacy.

  20. Sandwich-structured polymer nanocomposites with high energy density and great charge-discharge efficiency at elevated temperatures.

    PubMed

    Li, Qi; Liu, Feihua; Yang, Tiannan; Gadinski, Matthew R; Zhang, Guangzu; Chen, Long-Qing; Wang, Qing

    2016-09-06

    The demand for a new generation of high-temperature dielectric materials toward capacitive energy storage has been driven by the rise of high-power applications such as electric vehicles, aircraft, and pulsed power systems where the power electronics are exposed to elevated temperatures. Polymer dielectrics are characterized by being lightweight, and their scalability, mechanical flexibility, high dielectric strength, and great reliability, but they are limited to relatively low operating temperatures. The existing polymer nanocomposite-based dielectrics with a limited energy density at high temperatures also present a major barrier to achieving significant reductions in size and weight of energy devices. Here we report the sandwich structures as an efficient route to high-temperature dielectric polymer nanocomposites that simultaneously possess high dielectric constant and low dielectric loss. In contrast to the conventional single-layer configuration, the rationally designed sandwich-structured polymer nanocomposites are capable of integrating the complementary properties of spatially organized multicomponents in a synergistic fashion to raise dielectric constant, and subsequently greatly improve discharged energy densities while retaining low loss and high charge-discharge efficiency at elevated temperatures. At 150 °C and 200 MV m(-1), an operating condition toward electric vehicle applications, the sandwich-structured polymer nanocomposites outperform the state-of-the-art polymer-based dielectrics in terms of energy density, power density, charge-discharge efficiency, and cyclability. The excellent dielectric and capacitive properties of the polymer nanocomposites may pave a way for widespread applications in modern electronics and power modules where harsh operating conditions are present.

  1. Possibility of determination of the asymptotic level-density parameter

    SciTech Connect

    Kudyaev, G.A.; Ostapenko, Y.B.; Svirin, M.I.; Smirenkin, G.N.

    1988-02-01

    We investigate the sensitivity of the fissility of nuclei to the parameters of the density of excited levels and conclude that the nuclei in the region of Pb are most favorable for an experimental estimate of the asymptotic parameter a-italic-tilde = ..cap alpha..A. The mean value ..cap alpha.. = 0.086 +- 0.009 MeV/sup -1/ is found from analysis of the fission of seven nuclei from /sup 201/Tl to /sup 213/At. This value is in agreement with the phenomenological description of the energy dependence a(U) (..cap alpha.. = 0.093 MeV/sup -1/) and with the theoretical prediction ..cap alpha.. = 0.09 MeV/sup -1/ obtained for a Woods-Saxon potential.

  2. Alternative Methods of the Thermospheric Atomic Oxygen Density Determination

    NASA Technical Reports Server (NTRS)

    Bennett. Adam C.; Omidvar, Kazem; Einaudi, Franco (Technical Monitor)

    2000-01-01

    Atomic oxygen density in the upper thermosphere (approximately 300 km) can be calculated using ground based incoherent scatter radar and Fabry-Perot interferometer measurements. Burnside et al. [1991] was the first to try this method, but Buonsanto et al. provided an extensive treatment of the method in 1997. This paper further examines the method using 46 nights of data collected over six years and the latest information on the oxygen collision frequency. The method is compared with the MSIS-86 atomic oxygen prediction values, which are based upon in situ rocket born and satellite measurements from the 70's to the mid-80's In general, the method supports the MSIS-86 model, but indicates several areas of discrepancy. Furthermore, no direct correlation is found between the geomagnetic conditions and the difference between the method and MSIS-86 predictions.

  3. Alternative Method for the Thermospheric Atomic Oxygen Density Determination

    NASA Technical Reports Server (NTRS)

    Bennett, A. C.; Omidvar, K.; Atlas, Robert (Technical Monitor)

    2001-01-01

    Atomic oxygen density in the upper thermosphere (approximately 300 km) can be calculated using ground based incoherent scatter radar and Fabry-Perot interferometer measurements. Burnside et al. was the first to try this method, but Buonsanto et al. provided an extensive treatment of the method in 1997. This paper further examines the method using 46 nights of data collected over six years and the latest information on the oxygen collision frequency. The method is compared with the MSIS (Mass Spectrometer Incoherent Scatter)-86 atomic oxygen prediction values, which are based upon in situ rocket born and satellite measurements from the 70s to the mid-80s. In general, the method supports the MSIS-86 model, but indicates several areas of discrepancy. Furthermore, no direct correlation is found between the geomagnetic conditions and the difference between the method and MSIS-86 predictions.

  4. Neutral Atmosphere Properties Determining D-region Electron Densities

    NASA Technical Reports Server (NTRS)

    Taubenheim, J.

    1984-01-01

    The increasing discoveries of various manifestations of meteorological control of the D region ionization and the growth of techniques for its measurement provide a challenge to meteorologists to test their insight into middle atmosphere processes with the physical interpretation of D layer phenomena. Models for ion production due to photoionization of minor atmospheric nitric oxide by quasi-monochromatic solar Lyman-alpha radiation are presented. A ground based measuring technique using low frequency radio reflection heights is briefly described and an approach to the interpretation of data acquired by this method is discussed. It is shown that D region electron density variations can provide an efficient diagnostic tool for the detection of perturbations of the circulation state of the middle atmosphere.

  5. Determination of A FB b at the Z pole using inclusive charge reconstruction and lifetime tagging

    NASA Astrophysics Data System (ADS)

    DELPHI Collaboration

    2005-03-01

    A novel high precision method measures the b-quark forward-backward asymmetry at the Z pole on a sample of 3,560,890 hadronic events collected with the DELPHI detector in 1992 to 2000. An enhanced impact parameter tag provides a high purity b sample. For event hemispheres with a reconstructed secondary vertex the charge of the corresponding quark or anti-quark is determined using a neural network which combines in an optimal way the full available charge information from the vertex charge, the jet charge and from identified leptons and hadrons. The probability of correctly identifying b-quarks and anti-quarks is measured on the data themselves comparing the rates of double hemisphere tagged like-sign and unlike-sign events. The b-quark forward-backward asymmetry is determined from the differential asymmetry, taking small corrections due to hemisphere correlations and background contributions into account. The results for different centre-of-mass energies are: A_{FB}^{{b}} (89.449 GeV) = 0.0637 ± 0.0143(stat.) ± 0.0017(syst.)

  6. Water-induced charge transport in tablets of microcrystalline cellulose of varying density: dielectric spectroscopy and transient current measurements

    NASA Astrophysics Data System (ADS)

    Nilsson, Martin; Alderborn, Göran; Strømme, Maria

    2003-12-01

    Room temperature dielectric frequency response data taken over 13 decades in frequency on microcrystalline cellulose (MCC) tablets of varying density are presented. The frequency response shows on three different processes: the first one is a high-frequency relaxation process whose magnitude increases and reaches a plateau as the tablet density increases. This process is associated with orientational motions of local chain segments via glycosidic bonds. The second relaxation process, related to the presence of water in the MCC matrix, is insensitive to changes in tablet density. At lower frequencies, dc-like imperfect charge transport dominates the dielectric spectrum. The dc conductivity was found to decrease with increasing tablet density and increase exponentially with increasing humidity. Transient current measurements indicated that two different ionic species, protons and OH - ions, lied behind the observed conductivity. At ambient humidity of 22%, only one in a billion of the water molecules present in the tablet matrix participated in long range dc conduction. The diffusion coefficient of the protons and OH - ions were found to be of the order of 10 -9 cm 2/s, which is the same as for small salt building ions in MCC. This shows that ionic drugs leaving a tablet matrix may diffuse in the same manner as the constituent ions of water and, thus, elucidates the necessity to understand the water transport properties of excipient materials to be able to tailor the drug release process from pharmaceutical tablets.

  7. Optimization of tetravalent manganese feroxyhyte's negative charge density: A high-performing mercury adsorbent from drinking water.

    PubMed

    Kokkinos, E; Simeonidis, K; Pinakidou, F; Katsikini, M; Mitrakas, M

    2017-01-01

    This study demonstrates an optimization procedure for the development of an Hg-specified adsorbent able to comply with the regulation limit for drinking water of 1μg/L. On this purpose, the synthesis of Mn(IV)-feroxyhyte was modified to achieve high negative charge density by combining alkaline and extreme oxidizing conditions. In particular, precipitation of FeSO4 at pH9 and excess of KMnO4 follows a very fast nucleation step providing a product with very small nanocrystal size (1-2nm), high specific surface area (300m(2)/g) and maximum negative charge density (1.8mmol H(+)/g). The adsorbent was validated for Hg removal in batch experiments and column tests using natural-like water indicating an adsorption capacity as high as 2.5μg/mg at equilibrium concentration 1μg/L under reliable conditions of application. Importantly, the adsorption is an exothermic spontaneous process, resulting in the formation of inner sphere complexes by sharing both A-type and B-type oxygen atoms with the metal surface octahedral as revealed by the X-ray absorption fine structure results.

  8. Superconductivity and charge density wave in ZrTe3–xSex

    SciTech Connect

    Zhu, Xiangde; Ning, Wei; Li, Lijun; Ling, Langsheng; Zhang, Ranran; Zhang, Jinglei; Wang, Kefeng; Liu, Yu; Pi, Li; Ma, Yongchang; Du, Haifeng; Tian, Minglian; Sun, Yuping; Petrovic, Cedomir; Zhang, Yuheng

    2016-06-02

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3–xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results in diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. As a result, the electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy.

  9. Enhancing charge-density-wave order in 1T-TiSe2 nanosheet by encapsulation with hexagonal boron nitride

    NASA Astrophysics Data System (ADS)

    Li, L. J.; Zhao, W. J.; Liu, B.; Ren, T. H.; Eda, G.; Loh, K. P.

    2016-10-01

    Layered transition metal dichalcogenides (TMDs) provide an ideal platform for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order. When TMDs are reduced in thickness to the 2-D limit, it is expected that the substrates will exert a considerable influence on the electron states. Here, we report a study of the charge density wave state in 1T-TiSe2 nanosheets of different thicknesses when the sheets are encapsulated by hexagonal Boron Nitride or supported on the SiO2 substrate. Our results show that dimensionality reduction results in an enhancement of CDW order and that disorder and substrate phonons tend to destroy CDW order, preventing observation of intrinsic CDW transition in ultrathin samples. Encapsulated 10 nm thick 1T-TiSe2 samples exhibit intrinsic CDW with transition temperature as high as 235 K. Our study points out that choosing the right substrate is important in the search for room temperature CDW materials.

  10. The multi-configurational adiabatic electron transfer theory and its invariance under transformations of charge density basis functions

    NASA Astrophysics Data System (ADS)

    Basilevsky, M. V.; Chudinov, G. E.; Newton, M. D.

    1994-02-01

    The continuum multi-configurational dynamical theory of electron transfer (ET) reactions in a chemical solute immersed in a polar solvent is developed. The solute wave function is represented as a CI expansion. The corresponding decomposition of the solute charge density generates a set of dynamical variables, the discrete medium coordinates. A new expression for the free energy surface in terms of these coordinates is derived. The stochastic equations of motion derived earlier are shown to be invariant under unitary transformations of orbitals used to build the CI expansion provided the latter is complete over the corresponding orbital subspace, and also under general linear transformations of the bases employed in expanding the charge density. The interrelation between the present general treatment and the reduced theory applied previously in terms of the two-level ET model is investigated. Finally, the explicit expression for the screening potential of medium electrons is derived in the electronic Born-Oppenheimer approximation (fast (slow) electronic timescale for solvent (solute)). The theory leads to a self-consistent scheme for practical calculations of rate constants for ET reactions involving complex solutes. Illustrative test calculations for two-level ET systems are presented, and the importance of proper boundary conditions for realistic molecular cavities is demonstrated.

  11. Glassy dynamics of two-dimensional vortex glasses, charge-density waves, and surfaces of disordered crystals

    SciTech Connect

    Toner, J. )

    1991-10-28

    The low-temperature phase of a model of pinned, two-dimensional flux lines is analytically shown to be glassy. Typical energy barriers {ital L} diverge as (ln{ital L}){sup 1/2} as the length scale {ital L}{r arrow}{infinity}. This implies a voltage-current relation of the form {ital V}={ital C}{sub 1}{ital I} exp{l brace}{minus}{ital C}{sub 2}(ln({ital I}{sub 0}/{ital I})){sup 1/2}. The growth velocity {ital V}{sub {ital G}} of the surface of a disordered crystal is given by {ital V}{sub {ital G}}={ital c}{sub 3}{Delta}{mu} exp{l brace}{minus}{ital C}{sub 4}(ln({Delta}{mu}{sub {ital c}}/{Delta}{mu})){sup 1/2}{r brace}, where {Delta}{mu} is the crystal-liquid chemical-potential difference. Similar results hold for 2D charge-density waves, if dislocations in the charge-density wave are ignored.

  12. Impact of quenched oxygen disorder on charge density wave order in YBa2Cu3O6+x.

    PubMed

    Achkar, A J; Mao, X; McMahon, Christopher; Sutarto, R; He, F; Liang, Ruixing; Bonn, D A; Hardy, W N; Hawthorn, D G

    2014-09-05

    The competition between superconductivity and charge density wave (CDW) order in underdoped cuprates has now been widely reported, but the role of disorder in this competition has yet to be fully resolved. A central question is whether disorder sets the length scale of the CDW order, for instance by pinning charge density fluctuations or disrupting an otherwise long-range order. Using resonant soft x-ray scattering, we investigate the sensitivity of CDW order in YBa2Cu3O6+x (YBCO) to varying levels of oxygen disorder. We find that quench cooling YBCO6.67 (YBCO6.75) crystals to destroy their o-V and o-VIII (o-III) chains decreases the intensity of the CDW superlattice peak by a factor of 1.9 (1.3), but has little effect on the CDW correlation length, incommensurability, and temperature dependence. This reveals that while quenched oxygen disorder influences the CDW order parameter, the spatial extent of the CDW order is insensitive to the level of quenched oxygen disorder and may instead be a consequence of competition with superconductivity.

  13. Magnon gap formation and charge density wave effect on thermoelectric properties in SmNiC2 compound

    NASA Astrophysics Data System (ADS)

    Kim, Jin-Hee; Rhyee, Jong-Soo; Kwon, Yong Seung

    2013-03-01

    We studied the magnetic, electrical, and thermal properties of polycrystalline compound of SmNiC2. The electrical resistivity and magnetization measurement show the interplay between the charge density wave at TCDW = 157 K and the ferromagnetic ordering of Tc = 18 K. Below the ferromagnetic transition temperature, we observed the magnon gap formation of 4.3 ~ 4.4 meV by ρ(T) and Cp(T) measurements. The charge density wave is attributed to the increase of Seebeck coefficient resulting in the increase of power factor S2 σ . The thermoelectric figure-of-merit ZT significantly increases due to the increase of power factor at TCDW = 157 K. Here we argue that the competing interaction between electron-phonon and electron-magnon couplings exhibits the unconventional behavior of electrical and thermal properties. This research was supported by Basic Science Research Program (2011-0021335), Nano-Material Technology Development Program (2011-0030147), and Mid-career Research Program (Strategy) (No. 2012R1A2A1A03005174) through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology.

  14. In vivo comparison of the charge densities required to evoke motor responses using novel annular penetrating microelectrodes

    PubMed Central

    Brunton, Emma K.; Winther-Jensen, Bjorn; Wang, Chun; Yan, Edwin B.; Hagh Gooie, Saman; Lowery, Arthur J.; Rajan, Ramesh

    2015-01-01

    Electrodes for cortical stimulation need to deliver current to neural tissue effectively and safely. We have developed electrodes with a novel annular geometry for use in cortical visual prostheses. Here, we explore a critical question on the ideal annulus height to ensure electrical stimulation will be safe and effective. We implanted single electrodes into the motor cortex of anesthetized rats and measured the current required to evoke a motor response to stimulation, and the charge injection capacity (CIC) of the electrodes. We compared platinum iridium (PtIr) electrodes with different annulus heights, with and without a coating of porous titanium nitride (TiN). Threshold charge densities to evoke a motor response ranged from 12 to 36 μC.cm-2.ph-1. Electrodes with larger geometric surface areas (GSAs) required higher currents to evoke responses, but lower charge densities. The addition of a porous TiN coating did not significantly influence the current required to evoke a motor response. The CIC of both electrode types was significantly reduced in vivo compared with in vitro measurements. The measured CIC was 72 and 18 μC.cm-2.ph-1 for electrodes with and without a TiN coating, respectively. These results support the use of PtIr annular electrodes with annulus heights greater than 100 μm (GSA of 38, 000 μm2). However, if the electrodes are coated with porous TiN the annulus height can be reduced to 40 μm (GSA of 16,000 μm2). PMID:26029097

  15. In vivo comparison of the charge densities required to evoke motor responses using novel annular penetrating microelectrodes

    PubMed Central

    Brunton, Emma K.; Winther-Jensen, Bjorn; Wang, Chun; Yan, Edwin B.; Hagh Gooie, Saman; Lowery, Arthur J.; Rajan, Ramesh

    2015-01-01

    Electrodes for cortical stimulation need to deliver current to neural tissue effectively and safely. We have developed electrodes with a novel annular geometry for use in cortical visual prostheses. Here, we explore a critical question on the ideal annulus height to ensure electrical stimulation will be safe and effective. We implanted single electrodes into the motor cortex of anesthetized rats and measured the current required to evoke a motor response to stimulation, and the charge injection capacity (CIC) of the electrodes. We compared platinum iridium (PtIr) electrodes with different annulus heights, with and without a coating of porous titanium nitride (TiN). Threshold charge densities to evoke a motor response ranged from 12 to 36 μC.cm-2.ph-1. Electrodes with larger geometric surface areas (GSAs) required higher currents to evoke responses, but lower charge densities. The addition of a porous TiN coating did not significantly influence the current required to evoke a motor response. The CIC of both electrode types was significantly reduced in vivo compared with in vitro measurements. The measured CIC was 72 and 18 μC.cm-2.ph-1 for electrodes with and without a TiN coating, respectively. These results support the use of PtIr annular electrodes with annulus heights greater than 100 μm (GSA of 38, 000 μm2). However, if the electrodes are coated with porous TiN the annulus height can be reduced to 40 μm (GSA of 16,000 μm2). PMID:26283905

  16. Measurement of the charged pion mass using a low-density target of light atoms

    NASA Astrophysics Data System (ADS)

    Trassinelli, M.; Anagnostopoulos, D. F.; Borchert, G.; Dax, A.; Egger, J.-P.; Gotta, D.; Hennebach, M.; Indelicato, P.; Liu, Y.-W.; Manil, B.; Nelms, N.; Simons, L. M.; Wells, A.

    2016-11-01

    We present a new evaluation of the negatively charged pion mass based on the simultaneous spectroscopy of pionic nitrogen and muonic oxygen transitions using a gaseous target composed by a N2/O2 mixture at 1.4 bar. We present the experimental set-up and the methods for deriving the pion mass value from the spatial separation from the 5g - 4f πN transition line and the 5g - 4f μO transition line used as reference. Moreover, we discuss the importance to use dilute targets in order to minimize the influence of additional spectral lines from the presence of remaining electrons during the radiative emission. The occurrence of possible satellite lines is investigated via hypothesis testing methods using the Bayes factor.

  17. Determination of localized trap parameters in organic semiconductors using charge based deep level transient spectroscopy (Q-DLTS)

    NASA Astrophysics Data System (ADS)

    Nguyen, T. P.; Ip, J.; Gaudin, O.; Jackman, R. B.

    2004-07-01

    In organic light emitting diodes (OLEDs), localized traps within the band gap of the organic semiconductor play a fundamental role in the light emission process. Trapped charge carriers cannot recombine efficiently and therefore do not contribute to the emission. The determination of the trap parameters in the emitting layer is especially important in the evaluation of the efficiency of such devices. We have investigated the trap parameters in some organic semiconductors using the Charge-Based Deep Level Transient Spectroscopy (Q-DLTS) technique. Examples are given in poly(p phenylene vinylene) or PPV and 4, 4'-bis(4-dimethylaminostryryl) or DMASB, for which the trap level, the trap density, and the capture cross section were determined. In addition, it was possible to identify the carrier type (minority and majority) traps in these semiconductors. The results were compared with those obtained in similar materials by other techniques such as conventional DLTS, thermally stimulated currents (TSC), impedance measurements. Q-DLTS appears to be a powerful tool for studying defects in organic semiconductors.

  18. Ionic Strength, Surface Charge, and Packing Density Effects on the Properties of Peptide Self-Assembled Monolayers.

    PubMed

    Leo, Norman; Liu, Juan; Archbold, Ian; Tang, Yongan; Zeng, Xiangqun

    2017-02-28

    The various environmental parameters of packing density, ionic strength, and solution charge were examined for their effects on the properties of the immobilized peptide mimotope CH19 (CGSGSGSQLGPYELWELSH) that binds with the therapeutic antibody Trastuzumab (Herceptin) on a gold substrate. The immobilization of CH19 onto gold was examined with a quartz crystal microbalance (QCM). The QCM data showed the presence of intermolecular interactions resulting in the increase of viscoelastic properties of the peptide self-assembled monolayer (SAM). The CH19 SAM was diluted with CS7 (CGSGSGS) to decrease the packing density as CH19/CS7. The packing density and ionic strength parameters were evaluated by atomic force microscopy (AFM), ellipsometry, and QCM. AFM and ellipsometry showed a distinct conformational difference between CH19 and CH19/CS7, indicating a relationship between packing density and conformational state of the immobilized peptide. The CH19 SAM thickness was 40 Å with a rough topology, while the CH19/CS7 SAM thickness was 20 Å with a smooth topology. The affinity studies showed that the affinity of CH19 and CH19/CS7 to Trastuzumab were both on the order of 10(7) M(-1) in undiluted PBS buffer, while the dilution of the buffer by 1000× increased both SAMs affinities to Trastuzumab to the order of 10(15) M(-2) and changed the binding behavior from noncooperative to cooperative binding. This indicated that ionic strength had a more pronounced effect on binding properties of the CH19 SAM than packing density. Electrochemical impedance spectroscopy (EIS) was conducted on the CH19/CS7 SAM, which showed an increase in impedance after each EIS measurement cycle. Cyclic voltammetry on the CH19/CS7 SAM decreased impedance to near initial values. The impact of the packing density, buffer ionic strength, and local charge perturbation of the peptide SAM properties was interpreted based on the titratable sites in CH19 that could participate in the proton transfer and

  19. Method for determining transport critical current densities and flux penetration depth in bulk superconductors

    NASA Technical Reports Server (NTRS)

    Israelsson, Ulf E. (Inventor); Strayer, Donald M. (Inventor)

    1992-01-01

    A contact-less method for determining transport critical current density and flux penetration depth in bulk superconductor material. A compressor having a hollow interior and a plunger for selectively reducing the free space area for distribution of the magnetic flux therein are formed of superconductor material. Analytical relationships, based upon the critical state model, Maxwell's equations and geometrical relationships define transport critical current density and flux penetration depth in terms of the initial trapped magnetic flux density and the ratio between initial and final magnetic flux densities whereby data may be reliably determined by means of the simple test apparatus for evaluating the current density and flux penetration depth.

  20. New method for density determination of nanoparticles using a CPS disc centrifuge™.

    PubMed

    Neumann, A; Hoyer, W; Wolff, M W; Reichl, U; Pfitzner, A; Roth, B

    2013-04-01

    A model has been developed for the determination of the correct absolute size of nanoparticles using a disc centrifuge; the method does not require externally measured or literature derived particle densities. The principle of this method is the altered settling velocity of particles in fluids with different viscosities and/or densities, with the use of a linear regression analysis for the calculation of particle densities. This allows a fast particle density determination with at least two measurements using a disc centrifuge and a small subset of easily measurable parameters. Furthermore, correctness of the model is evaluated using viruses and nonbiological particles of known densities.

  1. Determination of the “NiOOH” charge and discharge mechanisms at ideal activity

    SciTech Connect

    Merrill, Matthew; Worsley, Marcus; Wittstock, Arne; Biener, Juergen; Stadermann, Michael

    2014-01-24

    Here, optimization of electrodeposition conditions produced Ni(OH)2 deposits chargeable up to 1.84 ± 0.02 e per Ni on and the resulting nickel oxide/hydroxide active material could subsequently deliver 1.58 ± 0.02 e per Ni ion (462 mA h/g) over a potential range <0.2 V. The ability of the “NiOOH” active material to deliver an approximately ideal charge and discharge facilitated a coulometric and thermodynamic analysis through which the charge/discharge mechanisms were determined from known enthalpies of formation. The (dis)charge states were confirmed with in situ Raman spectroscopy. The mechanisms were additionally evaluated with respect to pH and potential dependence, charge quantities, hysteresis, and fluoride ion partial inhibition of the charge mechanism. The results indicate that the “NiOOH” (dis)charges as a solid-state system with mechanisms consistent with known nickel and oxygen redox reactions. A defect chemistry mechanism known for the LiNiO2 system also occurs for “NiOOH” to cause both high activity and hysteresis. Similar to other cation insertion nickel oxides, the activity of the “NiOOH” mechanism is predominantly due to oxygen redox activity and does not involve the Ni4+ oxidation state. The “NiOOH” was produced from cathodic electrodeposition of Ni(OH)2 from nickel nitrate solutions onto highly oriented pyrolytic graphite at ideal electrodeposition current efficiencies and the deposition mechanism was also characterized.

  2. A Determination of Particle Density Distributions Above Fluidized Beds.

    DTIC Science & Technology

    1985-03-01

    suggested by Lewis et al (31 and Kunii and Levenspiel E1 to model the particle loading within the freeboard. 7Z 1 J 4:W-,W T- i7e.7 7 U1 T 7..C.. C Z R A i...at the nose of a bubble and would therefore have the bubbles velocity. To determine the bubble velocity, Kunii and Levenspiel (I give the follouing...REFERENCES [1] 0. Kunii and 0. Levenspiel , Fluidization Engineerina

  3. Determination of 16O and 18O sensitivity factors and charge-exchange processes in low-energy ion scattering

    NASA Astrophysics Data System (ADS)

    Téllez, H.; Chater, R. J.; Fearn, S.; Symianakis, E.; Brongersma, H. H.; Kilner, J. A.

    2012-10-01

    Quantitative analysis in low-energy ion scattering (LEIS) requires an understanding of the charge-exchange processes to estimate the elemental sensitivity factors. In this work, the neutralization of He+ scattered by 18O-exchanged silica at energies between 0.6 and 7 keV was studied. The process is dominated by Auger neutralization for Ei < 0.8 keV. An additional mechanism starts above the reionization threshold. This collision-induced neutralization becomes the dominant mechanism for Ei > 2 keV. The ion fractions P+ were determined for Si and O using the characteristic velocity method to quantify the surface density. The 18O/16O sensitivity ratio indicates an 18% higher sensitivity for the heavier O isotope.

  4. Mass determination of megadalton-DNA Electrospray Ions usingCharge Detection Mass Spectrometry

    SciTech Connect

    Schultz, Jocelyn C.; Hack, Christopher; Benner, Henry W.

    1997-10-01

    Charge detection mass spectrometry (CD-MS) has been used to determine the mass of double-stranded, circular DNA and single-stranded, circular DNA in the range of 2500 to 8000 base pairs (1.5-5.0 MDa). Simultaneous measurement of the charge and velocity of an electrostatically accelerated ion allows a mass determination of the ion, with instrument calibration determined independently of samples. Positive ion mass spectra of electrosprayed commercial DNA samples supplied in tris(hydroxymethyl)ethylenediamine tetraacetic acid buffer, diluted in 50 vol. percent acetonitrile, were obtained without cleanup of the sample. ACD mass spectrum constructed from 3000 ion measurements takes 10 min to acquire and yields the DNA molecular mass directly (mass resolution = 6). The data collected represent progress toward a more automatable alternative to sizing of DNA by gel electrophoresis. In addition to the mass spectra, CD-MS generates charge versus mass plots, which provide another means to investigate the creation and fate of large electrospray ions.

  5. Direct Determination of Vibrational Density of States Change on Ligand Binding to a Protein

    NASA Astrophysics Data System (ADS)

    Balog, Erika; Becker, Torsten; Oettl, Martin; Lechner, Ruep; Daniel, Roy; Finney, John; Smith, Jeremy C.

    2004-07-01

    The change in the vibrational density of states of a protein (dihydrofolate reductase) on binding a ligand (methotrexate) is determined using inelastic neutron scattering. The vibrations of the complex soften significantly relative to the unbound protein. The resulting free-energy change, which is directly determined by the density of states change, is found to contribute significantly to the binding equilibrium.

  6. Determination of edge and screw dislocation density in single crystals of high-purity iron

    SciTech Connect

    Park, Y.K.; Waber, J.T.; Snead, C.L. Jr.

    1985-01-01

    The trapping of positrons in dislocation-associated traps has been studied and the density of traps has been demonstrated to be in close agreement with the density of dislocations determined by TEM and etch-pit measurements on the same specimens. The specific trapping rates were determined.

  7. Direct determination of vibrational density of states change on ligand binding to a protein.

    PubMed

    Balog, Erika; Becker, Torsten; Oettl, Martin; Lechner, Ruep; Daniel, Roy; Finney, John; Smith, Jeremy C

    2004-07-09

    The change in the vibrational density of states of a protein (dihydrofolate reductase) on binding a ligand (methotrexate) is determined using inelastic neutron scattering. The vibrations of the complex soften significantly relative to the unbound protein. The resulting free-energy change, which is directly determined by the density of states change, is found to contribute significantly to the binding equilibrium.

  8. Universal bulk charge-density-wave (CDW) correlations in the cuprate superconductors

    NASA Astrophysics Data System (ADS)

    Tabis, Wojciech

    2014-03-01

    The recent observation of bulk CDW order in YBa2Cu3O8+δ(YBCO) in competition with superconductivity is a significant development. Using Cu L-edge resonant X-ray scattering, we also observe bulk CDW order in HgBa2CuO4+δ(Hg1201 Tc = 72K). The correlations appear below TCDW ~ 200K, well below the pseudogap temperature T* ~ 320K associated with unusual magnetism, but coincident with the onset of Fermi-liquid-like charge transport. In contrast to YBCO, we observe no decrease of the CDW amplitude below Tc, and the correlation length is short and temperature independent. CDW correlations therefore are a universal property of underdoped cuprates, enhanced by low structural symmetry and a magnetic field, but fundamentally not in significant competition with superconductivity. We also discuss the relationship between the CDW modulation wave vector and the Fermi surface area extracted from QO experiments. Work supported by DOE-BES. In collaboration with Y. Li, M. Le Tacon, L. Braicovich, A. Kreyssig, M. Minola, G. Dellea, E. Weschke, M. Veit, A. Goldman, T. Schmitt, G. Ghiringhelli, N. Barisic, M.K. Chan, C. Dorow, G. Yu, X. Zhao, B. Keimer, M. Greven.

  9. Subgap tunneling via a quantum interference effect: Insulators and charge density waves

    NASA Astrophysics Data System (ADS)

    Duhot, S.; Mélin, R.

    2007-11-01

    A quantum interference effect is discussed for subgap tunneling over a distance comparable to the coherence length, which is a consequence of “advanced-advanced” and “retarded-retarded” transmission modes [Altland and Zirnbauer, Phys. Rev. B 55, 1142 (1997)]. Effects typical of disorder are obtained from the interplay between multichannel averaging and higher order processes in the tunnel amplitudes. Quantum interference effects similar to those occurring in normal tunnel junctions explain magnetoresistance oscillations of a CDW pierced by nanoholes [Latyshev , Phys. Rev. Lett. 78, 919 (1997)], having periodicity h/2e as a function of the flux enclosed in the nanohole. Subgap tunneling is coupled to the sliding motion by charge accumulation in the interrupted chains. The effect is within the same trend as random matrix theory for normal metal-CDW hybrids [Visscher , Phys. Rev. B 62, 6873 (2000)]. We suggest that the experiment by Latyshev probes weak localizationlike properties of evanescent quasiparticles, not an interference effect related to the quantum-mechanical ground state.

  10. Preparation and Charge Density in (Co, Fe)-Doped La-Ca-Based Chromite

    NASA Astrophysics Data System (ADS)

    Saravanan, R.; Thenmozhi, N.; Fu, Yen-Pei

    2016-08-01

    Transition metal-doped lanthanum chromites (La0.8Ca0.2)(Cr0.9- x Co0.1Fe x )O3 ( x = 0.03, 0.06, 0.09, 0.12) have been synthesized by solid state reaction method. The synthesized samples were characterized for their structural properties using powder x-ray diffraction analysis, which shows that the grown samples are orthorhombic in structure with single phase. The nature of bonding and the charge distribution of the grown samples have been analyzed by maximum entropy method. Further, the samples were characterized for their optical and magnetic properties using ultraviolet-visible spectra and vibrating sample magnetometry. The microstructural studies were carried by scanning electron microscopy/electron dispersive x-ray spectroscopy techniques. From the optical absorption spectra, it was found that the energy band gap of the samples ranges from 2.135 eV to 2.405 eV. From vibrating sample magnetometer measurements, ferromagnetic like behaviour with large coercive field was observed for Fe doping concentration of x = 0.12. Since the doped lanthanum chromites have good mechanical properties and electrical conductivity at high temperature, these materials are used in solid oxide fuel cells.

  11. Electronic and atomic structures of the Sr3Ir4Sn13 single crystal: A possible charge density wave material

    NASA Astrophysics Data System (ADS)

    Wang, H.-T.; Srivastava, M. K.; Wu, C.-C.; Hsieh, S.-H.; Wang, Y.-F.; Shao, Y.-C.; Liang, Y.-H.; Du, C.-H.; Chiou, J.-W.; Cheng, C.-M.; Chen, J.-L.; Pao, C.-W.; Lee, J.-F.; Kuo, C. N.; Lue, C. S.; Wu, M.-K.; Pong, W.-F.

    2017-01-01

    X-ray scattering (XRS), x-ray absorption near-edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) spectroscopic techniques were used to study the electronic and atomic structures of the high-quality Sr3Ir4Sn13 (SIS) single crystal below and above the transition temperature (T* ≈ 147 K). The evolution of a series of modulated satellite peaks below the transition temperature in the XRS experiment indicated the formation of a possible charge density wave (CDW) in the (110) plane. The EXAFS phase derivative analysis supports the CDW-like formation by revealing different bond distances [Sn1(2)-Sn2] below and above T* in the (110) plane. XANES spectra at the Ir L3-edge and Sn K-edge demonstrated an increase (decrease) in the unoccupied (occupied) density of Ir 5d-derived states and a nearly constant density of Sn 5p-derived states at temperatures T < T* in the (110) plane. These observations clearly suggest that the Ir 5d-derived states are closely related to the anomalous resistivity transition. Accordingly, a close relationship exists between local electronic and atomic structures and the CDW-like phase in the SIS single crystal.

  12. Electronic and atomic structures of the Sr3Ir4Sn13 single crystal: A possible charge density wave material

    PubMed Central

    Wang, H.-T.; Srivastava, M. K.; Wu, C.-C.; Hsieh, S.-H.; Wang, Y.-F.; Shao, Y.-C.; Liang, Y.-H.; Du, C.-H.; Chiou, J.-W.; Cheng, C.-M.; Chen, J.-L.; Pao, C.-W.; Lee, J.-F.; Kuo, C. N.; Lue, C. S.; Wu, M.-K.; Pong, W.-F.

    2017-01-01

    X-ray scattering (XRS), x-ray absorption near-edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) spectroscopic techniques were used to study the electronic and atomic structures of the high-quality Sr3Ir4Sn13 (SIS) single crystal below and above the transition temperature (T* ≈ 147 K). The evolution of a series of modulated satellite peaks below the transition temperature in the XRS experiment indicated the formation of a possible charge density wave (CDW) in the (110) plane. The EXAFS phase derivative analysis supports the CDW-like formation by revealing different bond distances [Sn1(2)-Sn2] below and above T* in the (110) plane. XANES spectra at the Ir L3-edge and Sn K-edge demonstrated an increase (decrease) in the unoccupied (occupied) density of Ir 5d-derived states and a nearly constant density of Sn 5p-derived states at temperatures T < T* in the (110) plane. These observations clearly suggest that the Ir 5d-derived states are closely related to the anomalous resistivity transition. Accordingly, a close relationship exists between local electronic and atomic structures and the CDW-like phase in the SIS single crystal. PMID:28106144

  13. The Tracer Gas Method of Determining the Charging Efficiency of Two-stroke-cycle Diesel Engines

    NASA Technical Reports Server (NTRS)

    Schweitzer, P H; Deluca, Frank, Jr

    1942-01-01

    A convenient method has been developed for determining the scavenging efficiency or the charging efficiency of two-stroke-cycle engines. The method consists of introducing a suitable tracer gas into the inlet air of the running engine and measuring chemically its concentration both in the inlet and exhaust gas. Monomethylamine CH(sub 3)NH(sub 2) was found suitable for the purpose as it burns almost completely during combustion, whereas the "short-circuited" portion does not burn at all and can be determined quantitatively in the exhaust. The method was tested both on four-stroke and on two-stroke engines and is considered accurate within 1 percent.

  14. Photoemission study of the electronic structure and charge density waves of Na₂Ti₂Sb₂O

    SciTech Connect

    Tan, S. Y.; Jiang, J.; Ye, Z. R.; Niu, X. H.; Song, Y.; Zhang, C. L.; Dai, P. C.; Xie, B. P.; Lai, X. C.; Feng, D. L.

    2015-04-30

    The electronic structure of Na₂Ti₂Sb₂O single crystal is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The obtained band structure and Fermi surface agree well with the band structure calculation of Na₂Ti₂Sb₂O in the non-magnetic state, which indicates that there is no magnetic order in Na₂Ti₂Sb₂O and the electronic correlation is weak. Polarization dependent ARPES results suggest the multi-band and multi-orbital nature of Na₂Ti₂Sb₂O. Photon energy dependent ARPES results suggest that the electronic structure of Na₂Ti₂Sb₂O is rather two-dimensional. Moreover, we find a density wave energy gap forms below the transition temperature and reaches 65 meV at 7 K, indicating that Na₂Ti₂Sb₂O is likely a weakly correlated CDW material in the strong electron-phonon interaction regime. (author)

  15. Charge transport across organic heterostructure: Role of interfacial density of states

    SciTech Connect

    Tripathi, Durgesh C.; Mohapatra, Y. N.

    2014-08-14

    The mechanism of carrier transport across organic-organic hetero-interfaces is crucial for organic devices. For purposes of this study, we choose two hole transport materials 4, 4′, 4″-tris(N-3-methylphenyl-N-phenyl-amino) triphenyl-amine (m-MTDATA) and N, N′-diphenyl-N, N′-bis(1-naphthyl) (1, 1′-biphenyl)-4, 4′diamine. We demonstrate that transport across such interfaces can be controlled by introducing a thin undoped layer, which is chosen to be 10–30 nm of m-MTDATA layer in this particular case. By correlating the low frequency capacitance-voltage and temperature dependence of current density-voltage (J-V) characteristics, we show that the occupation of local density of states (LDOS) on both sides controls the transport at the hetero-interface and that it can be modified by the introduction of interlayer. The thickness of the undoped interlayer effectively acts as a control on carrier concentration at the interface leading to the modification of the effective energy offset, and overlap of the LDOS. The slope of the J-V characteristics in the exponential regime has a temperature dependent term and a purely voltage dependent term. The temperature dependence of J-V characteristics is explained by including field dependence of mobility and tunneling across LDOS. We trace the origin of the offset at the hetero-interface and estimate its values for the different cases consistent with the proposed model of thermally assisted tunneling at the interface.

  16. Unusual dimensionality effects and surface charge density in 2D Mg(OH)2.

    PubMed

    Suslu, Aslihan; Wu, Kedi; Sahin, Hasan; Chen, Bin; Yang, Sijie; Cai, Hui; Aoki, Toshihiro; Horzum, Seyda; Kang, Jun; Peeters, Francois M; Tongay, Sefaattin

    2016-02-05

    We present two-dimensional Mg(OH)2 sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)2 sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)2 have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)2 is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)2 sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)2 sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)2, naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)2, but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics.

  17. Unusual dimensionality effects and surface charge density in 2D Mg(OH)2

    PubMed Central

    Suslu, Aslihan; Wu, Kedi; Sahin, Hasan; Chen, Bin; Yang, Sijie; Cai, Hui; Aoki, Toshihiro; Horzum, Seyda; Kang, Jun; Peeters, Francois M.; Tongay, Sefaattin

    2016-01-01

    We present two-dimensional Mg(OH)2 sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)2 sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)2 have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)2 is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)2 sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)2 sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)2, naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)2, but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics. PMID:26846617

  18. Measurement of deuterium density profiles in the H-mode steep gradient region using charge exchange recombination spectroscopy on DIII-D

    DOE PAGES

    Haskey, S. R.; Grierson, B. A.; Burrell, K. H.; ...

    2016-09-26

    Recent completion of a thirty two channel main-ion (deuterium) charge exchange recombination spectroscopy (CER) diagnostic on the DIII-D tokamak enables detailed comparisons between impurity and main-ion temperature, density, and toroidal rotation. In a H-mode DIII-D discharge, these new measurement capabilities are used to provide the deuterium density profile, demonstrate the importance of profile alignment between Thomson scattering and CER diagnostics, and aid in determining the electron temperature at the separatrix. Sixteen sightlines cover the core of the plasma and another sixteen are densely packed towards the plasma edge, providing high resolution measurements across the pedestal and steep gradient region inmore » H-mode plasmas. Extracting useful physical quantities such as deuterium density is challenging due to multiple photoemission processes. Finally, these challenges are overcome using a detailed fitting model and by forward modeling the photoemission using the FIDASIM code, which implements a comprehensive collisional radiative model. Published by AIP Publishing.« less

  19. Extraction of high charge density of states in electrolyte-gated polymer thin-film transistor with temperature-dependent measurements

    NASA Astrophysics Data System (ADS)

    Lee, Jiyoul

    2016-05-01

    Using temperature-dependent charge transport measurements, we investigated spectral density of states (DOS) in the bandgap of polythiophene thin-films under high carrier densities (<3.5 × 1020 cm-3) induced by electrochemical doping. The thermally activated charge transport indicates that the electrical currents in the polymer thin-film under high charge density state follow the Meyer-Neldel rule. The spectral DOS extracted from the electrolyte-gated polymer film lie in the range of 8.0 × 1019 cm-3 eV-1-8.0 × 1021 cm-3 eV-1, which are at least two orders of magnitude larger than the DOS extracted from the same polymer film at relatively low induced carrier densities by general oxide dielectrics.

  20. Method of neutral density determination near the X-point in DIII-D

    SciTech Connect

    Colchin, R.J.; Maingi, R.; Isler, R.C.; Owen, L.W.; Fenstermacher, M.E.; Carlstrom, T.N.

    1998-07-01

    A new method for determining the density of neutrals near the X-point of a diverted plasma is described. Code calculations have predicted that the neutral density peaks poloidally near the X-piont and there is evidence that neutrals play a role in the L-H transition and in damping the plasma rotation. The new method uses D{sub {alpha}} data from a tangentially-viewing video camera calibrated by a vertically-viewing photomultiplier. These data, combined with electron temperature and density measurements from the divertor Thomson scattering (DTS) system, provide sufficient informatino to determine the neutral density in the X-point region of DIII-D. Preliminary results show neutral densities above the X-point are order 10{sup 10}--10{sup 11} atomscm{sup 3}. The diagnostics used to determine these neutral densities, the data analysis method, and preliminary results are described in this paper.