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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. Surface Charge Density Determination of Single Conical Nanopores based on Normalized Ion Current Rectification

    SciTech Connect

    Liu, J.; Kvetny, M.; Feng, J.; Wang, D.; Wu, B.; Brown, W.; Wang, G.

    2011-01-01

    Current rectification is well known in ion transport through nanoscale pores and channel devices. The measured current is affected by both the geometry and fixed interfacial charges of the nanodevices. In this article, an interesting trend is observed in steady-state current–potential measurements using single conical nanopores. A threshold low-conductivity state is observed upon the dilution of electrolyte concentration. Correspondingly, the normalized current at positive bias potentials drastically increases and contributes to different degrees of rectification. This novel trend at opposite bias polarities is employed to differentiate the ion flux affected by the fixed charges at the substrate–solution interface (surface effect), with respect to the constant asymmetric geometry (volume effect). The surface charge density (SCD) of individual nanopores, an important physical parameter that is challenging to measure experimentally and is known to vary from one nanopore to another, is directly quantified by solving Poisson and Nernst–Planck equations in the simulation of the experimental results. The flux distribution inside the nanopore and the SCD of individual nanopores are reported. The respective diffusion and migration translocations are found to vary at different positions inside the nanopore. This knowledge is believed to be important for resistive pulse sensing applications because the detection signal is determined by the perturbation of the ion current by the analytes.

  3. Surface Charge Density Determination of Single Conical Nanopores Based on Normalized Ion Current Rectification

    SciTech Connect

    Liu, Juan; Kvetny, Maksim; Feng, Jingyu; Wang, Dengchao; Wu, Baohua; Brown, Warren; Wang, Gangli

    2011-12-19

    Current rectification is well-known in ion transport through nanoscale pores and channel devices. The measured current is affected by both the geometry and fixed interfacial charges of the nanodevices. In this paper, an interesting trend is observed in steady-state current-potential measurements using single conical nanopores. A threshold low conductivity state is observed upon the dilution of electrolyte concentration. Correspondingly, the normalized current at positive bias potentials drastically increases and contributes to different degree of rectification. The novel opposite trend at opposite bias polarities is employed to differentiate the ion flux affected by the fixed charges at the substrate-solution interface (surface effect), with respect to the constant asymmetric geometry (volume effect). The surface charge density (SCD) of individual nanopores, an important physical parameter that is challenging to measure experimentally and is known to vary from one nanopore to another, are directly quantified by solving Poisson and Nernst-Planck equations in the simulation of the experimental results. Flux distribution inside the nanopore and SCD of individual nanopores are reported. The respective diffusion and migration translocations are found to vary at different positions inside the nanopore. The knowledge is believed important for resistive pulse sensing applications, as the detection signal is determined by the perturbation of ion current by the analytes.

  4. Determination of the electric field intensity and space charge density versus height prior to triggered lightning

    NASA Astrophysics Data System (ADS)

    Biagi, C. J.; Uman, M. A.; Gopalakrishnan, J.; Hill, J. D.; Rakov, V. A.; Ngin, T.; Jordan, D. M.

    2011-08-01

    We infer the vertical profiles of space charge density and electric field intensity above ground by comparing modeling and measurements of the ground-level electric field changes caused by elevating grounded lightning-triggering wires. The ground-level electric fields at distances of 60 m and 350 m were measured during six wire launches that resulted in triggered lightning. The wires were launched when ground-level electric fields ranged from 3.2 to 7.6 kV m-1 and the triggering heights ranged from 123 to 304 m. From wire launch time to lightning initiation time, the ground-level electric field reduction at 60 m ranged from 2.2 to 3.4 kV m-1, with little ground-level electric field reduction being observed at 350 m. We observed that the triggering heights were inversely proportional to the ground-level electric field when the wires were launched. Our Poisson equation solver simulates the ground-level electric field changes as the grounded wires extend in assumed vertically varying profiles of space charge density and electric field intensity. Our model reproduces the measured ground-level electric field changes when the assumed space charge density decays exponentially with altitude, with ground-level charge densities between 1.5 and 7 nC m-3, space charge exponential decay height constants ranging from 67 to 200 m, and uniform electric field intensities far above the space charge layer ranging from 20 to 60 kV m-1. Our model predicts typical charge densities on the wires of some tens of μC m-1 with milliampere-range currents flowing into the wires from ground to supply the wire charge.

  5. 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.

  6. High precision electronic charge density determination for L10-ordered γ-TiAl by quantitative convergent beam electron diffraction

    NASA Astrophysics Data System (ADS)

    Sang, Xiahan; Kulovits, Andreas; Wang, Guofeng; Wiezorek, Jörg

    2012-12-01

    Low order structure and Debye-Waller (DW) factors for tetragonal L10-ordered γ-TiAl were measured simultaneously using quantitative convergent beam electron diffraction. The high precision and accuracy (largest error <0.5%) measurements allowed the construction of charge density difference maps from full sets of structure and DW factors, suitable for validation of first principles density functional theory (DFT) calculation results. Comparison of the experimentally determined charge density distribution with theoretical DFT predictions shows excellent qualitative agreement in this study. The three-dimensional charge density representations indicate a large electron charge localisation centred about the tetrahedral site at ¼, ¼, ¼, which is coordinated by two Ti atoms at 0, 0, 0 and ½, ½, 0 and two Al atoms at ½, 0, ½ and 0, ½, ½, respectively. Compared to experimental data, the DFT calculations based on full-potential linearised augmented plane wave (LAPW) method (implemented in WIEN2K) were found to quantitatively overestimate charge density between Ti-Ti second nearest neighbour atoms. Moreover, the results from the DFT method based on the projector-augmented wave (PAW) method and a plane wave basis set (implemented in VASP) were found to differ appreciably from both the experimental and LAPW-DFT results, implying that the PAW approach may not accurately describe the bonding in the intermetallic systems with 3 d electrons, such as γ-TiAl.

  7. Coal charge density in ovens

    SciTech Connect

    Sukhorukov, V.I.; Kopeliovich, L.V.; Gryaznov, N.S.

    1983-05-01

    Bulk density is governed by oven design, charge properties and the oven charging layout and has a decisive effect on oven output. The paper examines oven charging in terms of free fall, hatch spacing and oven size, and suggests that bulk density increases for a given crushing level with any increase in oven width and reduction in the length of the oven served by any one charging hatch, and finally as a direct function of the decreasing oven height to width ratio.

  8. 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.

  9. 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.

  10. Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

    PubMed

    Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2017-07-18

    A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  11. 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.

  12. Experimental charge density from electron microscopic maps.

    PubMed

    Wang, Jimin

    2017-08-01

    The charge density (CD) distribution of an atom is the difference per unit volume between the positive charge of its nucleus and the distribution of the negative charges carried by the electrons that are associated with it. The CDs of the atoms in macromolecules are responsible for their electrostatic potential (ESP) distributions, which can now be visualized using cryo-electron microscopy at high resolution. CD maps can be recovered from experimental ESP density maps using the negative Laplacian operation. CD maps are easier to interpret than ESP maps because they are less sensitive to long-range electrostatic effects. An ESP-to-CD conversion involves multiplication of amplitudes of structure factors as Fourier transforms of these maps in reciprocal space by 1/d(2) , where d is the resolution of reflections. In principle, it should be possible to determine the charges carried by the individual atoms in macromolecules by comparing experimental CD maps with experimental ESP maps. © 2017 The Protein Society.

  13. Density functional theory of charged colloidal systems

    SciTech Connect

    Chan, Derek Y. C.

    2001-06-01

    The phase behavior of charged colloidal systems has been studied recently by the density functional theory formalism (DFT) [R. van Roij, M. Dijkstra, and J. P. Hansen, Phys. Rev. E >59, 2010 (1999)]. A key feature of this approach is the appearance of a density and temperature-dependent effective Hamiltonian between the charged colloids. Under certain approximations, the effective Hamiltonian is made up only of a sum of position-independent one-body or volume terms and two-body colloid-separation dependent terms. In the limit of low colloidal densities, the DFT results do not reduce to the familiar Debye-Huckel limiting law nor do the results agree with previous work based on an identical approach but were developed using traditional statistical-mechanical methods [B. Beresford-Smith, D. Y. C. Chan, and D. J. Mitchell J. Colloid Interface Sci. >105, 216 (1985)]. This paper provides a reconciliation of these differences and comments on the significance of the one-body volume terms in the effective Hamiltonian of a system of charged colloids in determining thermodynamics and phase behavior.

  14. 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.

  15. 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.

  16. Charge density matching in templated molybdates

    SciTech Connect

    Casalongue, Hernan Sanchez; Choyke, Sarah J.; Narducci Sarjeant, Amy; Schrier, Joshua; Norquist, Alexander J.

    2009-06-15

    The role of charge density matching in the formation of templated molybdates under mild hydrothermal conditions was investigated through the use of a series of structurally related amines: piperazine, 1,4-dimethylpiperazine, 2,5-dimethylpiperazine and 2,6-dimethylpiperazine. A series of reactions was conducted in which the relative mole fractions of each component were fixed at 2.5 MoO{sub 3}:1 amine:330 H{sub 2}O:2 H{sub 2}SO{sub 4} in order to isolate the effects of the amine, the only variation between reactions was the structure of the amine. Four distinct polyoxomolybdates anions were observed, ranging from zero-dimensional beta-[Mo{sub 8}O{sub 26}]{sup 4-} molecular anions to [Mo{sub 3}O{sub 10}]{sub n}{sup 2n-} and [Mo{sub 8}O{sub 26}]{sub n}{sup 4n-} chains and [Mo{sub 5}O{sub 16}]{sub n}{sup 2n-} layers. The primary influence over the structure of the molybdate anion is charge density matching with the protonated amine, which was quantified through surface area approximations based upon both calculated molecular surfaces and polyhedral representations of each anion. Secondary influences include amine symmetry and hydrogen-bonding preferences. The synthesis and characterization of two new compounds are reported. Crystal data: [C{sub 6}H{sub 16}N{sub 2}][Mo{sub 3}O{sub 10}].H{sub 2}O (1), triclinic, P-1 (no. 2), a=8.0973(7) A, b=8.8819(9) A, c=11.5969(11) A, alpha=71.362(9){sup o}, beta=82.586(8){sup o}, gamma=74.213(8){sup o}, Z=2, R/R{sub w}=0.0262/0.0564, and [C{sub 6}H{sub 16}N{sub 2}]{sub 2}[Mo{sub 8}O{sub 26}] (2), monoclinic, P2{sub 1}/n (no. 14), a=7.9987(11) A, b=12.5324(19) A, c=16.003(3) A, beta=97.393(14){sup o}, Z=2, R/R{sub w}=0.0189/0.0454. - Graphical abstract: A geometric decomposition method for surface area determination is presented in the context of charge density matching in new organically templated polyoxomolybdates.

  17. 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

  18. 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.

  19. 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.

  20. Finite doping of a one-dimensional charge density wave: Solitons vs Luttinger liquid charge density

    NASA Astrophysics Data System (ADS)

    Weiss, Yuval; Goldstein, Moshe; Berkovits, Richard

    2008-05-01

    The effects of doping on a one-dimensional wire in a charge density wave state are studied using the density-matrix renormalization group method. We show that for a finite number of extra electrons, the ground state becomes conducting but the particle density along the wire corresponds to a charge density wave with an incommensurate+ wave number determined by the filling. We find that the absence of the translational invariance can be discerned even in the thermodynamic limit as long as the number of doping electrons is finite. The Luttinger liquid behavior is reached only for a finite change in the electron filling factor, which for an infinite wire corresponds to the addition of an infinite number of electrons. In addition to the half filled insulating Mott state and the conducting states, we find evidence for subgap states at fillings different from half filling by a single electron or hole. Finally, we show that by coupling our system to a quantum dot, one can have a discontinuous dependence of its population on the applied gate voltage in the thermodynamic limit, similar to the one predicted for a Luttinger liquid without umklapp processes.

  1. 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.

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

    PubMed

    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

    2013-01-02

    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 ErTe(3). 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.

  3. 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

  4. 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.

  5. Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel; Cheng, Jun

    2017-07-01

    We develop a computationally efficient scheme to determine the potentials of zero charge (PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We calculate the PZC of Pt(111), Au(111), Pd(111) and Ag(111) at a good accuracy using this scheme. Moreover, we find that the interface dipole potentials are almost entirely caused by charge transfer from water to the surfaces, the magnitude of which depends on the bonding strength between water and the metals, while water orientation hardly contributes at the PZC conditions.

  6. 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.

  7. 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.

  8. Hormonal Determinants of Mammographic Density

    DTIC Science & Technology

    2005-08-01

    AD Award Number: DAMD17-02-1-0553 TITLE: Hormonal Determinants of Mammographic Density PRINCIPAL INVESTIGATOR: Jennifer K. Simpson Francemary Modugno...NUMBER Hormonal Determinants of Mammographic Density 5b. GRANT NUMBER DAMD17-02-1-0553 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER...AVAILABILITY STATEMENT Approved for Public Release; Distribution Unlimited 13. SUPPLEMENTARY NOTES 14. ABSTRACT Hormone Replacement Therapy (HRT) has

  9. Hormonal Determinants of Mammographic Density

    DTIC Science & Technology

    2004-08-01

    AD Award Number: DAMD17-02-1-0553 TITLE: Hormonal Determinants of Mammographic Density PRINCIPAL INVESTIGATOR: Jennifer K. Simpson, R.N. Francesmary...August 2004 Annual Summary (I Aug 2003 - 31 Jul 2004) 4. TITLE AND SUBTITLE 5. FUNDING NUMBERS Hormonal Determinants of Mammographic Density DAMD17-02...proprietary or confidential information) Hormone Replacement Therapy (HRT) has been shown to increase breast cancer risk as well as to increase breast

  10. 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.

  11. 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…

  12. 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…

  13. Transport in mesoscopic charge density wave systems

    NASA Astrophysics Data System (ADS)

    Visscher, Mark Ivar

    This thesis presents several theoretical studies on the electrical transport of charge density waves in mesoscopic systems. On this length scale the fields of mesoscopic physics and superconductivity merge with the physics of CDW's. The research is focussed on the demonstration of new (quantum) physics in both the quasi- particle and the collective transport modes. Using a Blonder-Tinkham-Klapwijk scattering approach, it is shown that the tunneling conductance reflects the local density of states, rather than the bulk density of states as in superconductors. The conductance depends also on the phase of the CDW relative to the interface. Characteristic oscillations remain present after an ensemble averaging. We investigate two types of Aharonov-Bohm effects in CDW conductors. It is noted that a parity effect exist for the number of electrons in the ring, which shifts the modulation of the observables with half of a flux quantum. The second problem addresses the collective CDW motion through an ensemble of columnar defects threaded by a magnetic flux. We show that the pinning properties of a single defect are periodically affected by the normal flux quantum. However, in an ensemble of uncorrelated Aharonov-Bohm rings, the effective (averaged) threshold field reflects a half flux quantum periodicity, similar to the Al'tshuler-Aronov-Spivak oscillations. These results are in qualitative agreement with experiments. We investigate the Josephson current through a superconductor-CDW-Superconductor (S/C/S) junction. For this system we formulate the kinetic equations within the Keldysh formalism. In the sliding regime, the narrow band noise frequency locks to the Josephson frequency. As a result, oscillations appear in the current-voltage characteristic, accompanied by plateaus in the collective CDW conductance. Furthermore, we investigate the 'Poor man's Josephson effect' in a C/N/C junction, in relation to the Josephson current through an S/N/S junction. The sliding

  14. Charge- and spin-density modulations in semiconductor quantum wires

    NASA Astrophysics Data System (ADS)

    Lee, Minchul; Bruder, Christoph

    2005-07-01

    We investigate static charge- and spin-density modulation patterns along a ferromagnet-semiconductor single-junction quantum wire in the presence of spin-orbit coupling. Coherent scattering theory is used to calculate the charge and spin densities in the ballistic regime. The observed oscillatory behavior is explained in terms of the symmetry of the charge and spin distributions of eigenstates in the semiconductor quantum wire. Also, we discuss the condition that these charge- and spin-density oscillations can be observed experimentally.

  15. 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.

  16. 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.

  17. Density distribution of thermally prepared charge in commercial coke ovens

    SciTech Connect

    Babanin, B.I.; Shein, S.Sh.; Shterengarts, A.I.; Spasov, I.G.; Antonovskii, E.S.; Nevoisa, Eh.G.; Kachaev, V.G.; Treznyuk, N.P.

    1983-01-01

    Preheated charges offer advantages in terms of faster, dust-free oven filling and their density pattern over the oven elevation has now been established by radio-isotope methods. Basically it is the bunker discharge rate which controls oven density. There is a tendency for density to be higher below the centre charge hatch, the more pronounced as the rate of filling accelerates. Density over the length of the oven necessarily increases when the larry bunkers are discharged in series rather than simultaneously. The high density at the centre would appear to be due to the dynamic bunching effect exerted by flow from the side bunkers and side hatches.

  18. Electron (charge) density studies of cellulose models

    USDA-ARS?s Scientific Manuscript database

    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 ...

  19. 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.

  20. Portable refrigerant charge meter and method for determining the actual refrigerant charge in HVAC systems

    DOEpatents

    Gao, Zhiming; Abdelaziz, Omar; LaClair, Tim L.

    2017-08-08

    A refrigerant charge meter and a method for determining the actual refrigerant charge in HVAC systems are described. The meter includes means for determining an optimum refrigerant charge from system subcooling and system component parameters. The meter also includes means for determining the ratio of the actual refrigerant charge to the optimum refrigerant charge. Finally, the meter includes means for determining the actual refrigerant charge from the optimum refrigerant charge and the ratio of the actual refrigerant charge to the optimum refrigerant charge.

  1. 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.

  2. 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

  3. 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.

  4. 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".

  5. 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

  6. Using high energy angle resolved photoelectron spectroscopy to reveal the charge density in solids.

    PubMed

    Månsson, M; Claesson, T; Finazzi, M; Dallera, C; Brookes, N B; Tjernberg, O

    2008-11-28

    The charge density in solids is a fundamental parameter. Here we demonstrate that the charge density can be determined by the use of angle resolved photoelectron spectroscopy. The method, which involves a Fourier-like transform from momentum space to real space, is demonstrated by utilizing soft x-ray angle resolved photoelectron spectroscopy to sample the complete three-dimensional Brillouin zone of copper. It is also shown that this can be done in an energy resolved way as to extract the charge density contribution from states of a particular energy.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Electron charge densities at conduction-band edges of semiconductors

    SciTech Connect

    Richardson, S.L.; Cohen, M.L.; Louie, S.G.; Chelikowsky, J.R.

    1986-01-15

    We demonstrate that both the empirical pseudopotential method (EPM) and the linear combination of atomiclike orbitals (LCAO) approach are capable of producing consistent electronic charge distributions in a compound semiconductor. Since the EPM approach is known to produce total valence electron charge densities which compare well with experimental x-ray data (e.g., Si), this work serves as a further test for the LCAO method. In particular, the EPM scheme, which uses an extended plane-wave basis, and the LCAO scheme, which employs a localized Gaussian basis, are used, with the same empirical potential as input, to analyze both the total valence electron charge density and the charge density of the first conduction band at the GAMMA, L, and X k points of the Brillouin zone. These charge densities are decomposed into their s-, p-, and d-orbital contributions, and this information is used to interpret the differences in the topologies of the conduction bands at GAMMA, L, and X. Such differences are crucial for a comprehensive understanding of interstitial impurities and the response of specific band states to perturbations in compound semiconductors.

  15. 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.

  16. Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints.

    PubMed

    Zarychta, Bartosz; Zaleski, Jacek; Kyzioł, Janusz; Daszkiewicz, Zdzisław; Jelsch, Christian

    2011-06-01

    Nitramines and related N-nitro compounds have attracted significant attention owing to their use in rocket fuel and as explosives. The charge density of 1-nitroindoline was determined experimentally and from theoretical calculations. Electron-density refinements were performed using the multipolar atom formalism. In order to design the ideal restraint strategy for the charge-density parameters, R-free analyses were performed involving a series of comprehensive refinements. Different weights were applied to the charge-density restraints, namely the similarity between chemically equivalent atoms and local symmetry. Additionally, isotropic thermal motion and an anisotropic model calculated by rigid-body analysis were tested on H atoms. The restraint weights which resulted in the lowest values of the averaged R-free factors and the anisotropic H-atom model were considered to yield the best charge density and were used in the final refinement. The derived experimental charge density along with intra- and intermolecular interactions was analysed and compared with theoretical calculations, notably with respect to the symmetry of multipole parameters. A comparison of different refinements suggests that the appropriate weighting scheme applied to charge-density restraints can reduce the observed artefacts. The topological bond orders of the molecule were calculated.

  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. Positively Charged Residues Are the Major Determinants of Ribosomal Velocity

    PubMed Central

    Charneski, Catherine A.; Hurst, Laurence D.

    2013-01-01

    Both for understanding mechanisms of disease and for the design of transgenes, it is important to understand the determinants of ribosome velocity, as changes in the rate of translation are important for protein folding, error attenuation, and localization. While there is great variation in ribosomal occupancy along even a single transcript, what determines a ribosome's occupancy is unclear. We examine this issue using data from a ribosomal footprinting assay in yeast. While codon usage is classically considered a major determinant, we find no evidence for this. By contrast, we find that positively charged amino acids greatly retard ribosomes downstream from where they are encoded, consistent with the suggestion that positively charged residues interact with the negatively charged ribosomal exit tunnel. Such slowing is independent of and greater than the average effect owing to mRNA folding. The effect of charged amino acids is additive, with ribosomal occupancy well-predicted by a linear fit to the density of positively charged residues. We thus expect that a translated poly-A tail, encoding for positively charged lysines regardless of the reading frame, would act as a sandtrap for the ribosome, consistent with experimental data. PMID:23554576

  19. 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.

  20. 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

  1. 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

  2. Mapping surface charge density with a scanning nanopipette

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    Characterisation of the surface charge density (SCD) is important in interface and colloid science, and especially local variations in SCD of biological samples are of keen interest. The surface charge of lipid bilayers governs the uptake of charged particles and guides cell-cell interactions. As the electrostatic potential is screened by high physiological salt concentrations, direct probing of the potential can only be performed at a sub nanometer distance; therefore it was impossible to directly measure the SCD under physiological conditions. Yet the charged surface attracts counter ions leading to an enhanced ionic concentration near the surface, creating a measurable surface conductivity. In this study we measure SCD using a scanning ion-conductance microscope (SICM) setup, where the electrolyte current through a nanopipette is monitored as the pipette is positioned in the vicinity of the sample. We investigate the current dependency of SCD and pipette potential using numerical solutions to Poisson and Nernst-Planck equations and characterise a complex system governed by a multitude of factors such as pipette size, geometry and charge. We then propose an imaging method and prove its feasibility by mapping the surface charge density of phase separated lipid bilayers.

  3. 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.

  4. 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.

  5. 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.

  6. Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.

    PubMed

    Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero

    2017-08-01

    The possibility to determine electron-density distribution in crystals has been an enormous breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron diffraction at low temperature, by the development of simplified, though accurate, electron-density models refined from the experimental data and by the progress in charge density analysis often in combination with theoretical work. Many years after the first successful charge density determination and analysis, scientists face new challenges, for example: (i) determination of the finer details of the electron-density distribution in the atomic cores, (ii) simultaneous refinement of electron charge and spin density or (iii) measuring crystals under perturbation. In this context, the possibility of obtaining experimental charge density at high pressure has recently been demonstrated [Casati et al. (2016). Nat. Commun. 7, 10901]. This paper reports on the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene. The experimental requirements, the expected data quality and data corrections are discussed in detail, including warnings about possible shortcomings. At the same time, new modelling techniques are proposed, which could enable specific information to be extracted, from the limited and less accurate observations, like the degree of localization of double bonds, which is fundamental to the scientific case under examination.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

    Pavanello, Michele; Neugebauer, Johannes

    2011-12-01

    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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Charge transfer in time-dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Maitra, Neepa T.

    2017-10-01

    Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in their computational modeling, due to its unprecedented balance between accuracy and efficiency. However, although exact in principle, in practise approximations must be made for the exchange-correlation functional in this theory, and the standard functional approximations perform poorly for excitations which have a long-range charge-transfer component. Intense progress has been made in developing more sophisticated functionals for this problem, which we review. We point out an essential difference between the properties of the exchange-correlation kernel needed for an accurate description of charge-transfer between open-shell fragments and between closed-shell fragments. We then turn to charge-transfer dynamics, which, in contrast to the excitation problem, is a highly non-equilibrium, non-perturbative, process involving a transfer of one full electron in space. This turns out to be a much more challenging problem for TDDFT functionals. We describe dynamical step and peak features in the exact functional evolving over time, that are missing in the functionals currently used. The latter underestimate the amount of charge transferred and manifest a spurious shift in the charge transfer resonance position. We discuss some explicit examples.

  14. 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.

  15. Achieving ultrahigh triboelectric charge density for efficient energy harvesting.

    PubMed

    Wang, Jie; Wu, Changsheng; Dai, Yejing; Zhao, Zhihao; Wang, Aurelia; Zhang, Tiejun; Wang, Zhong Lin

    2017-07-20

    With its light weight, low cost and high efficiency even at low operation frequency, the triboelectric nanogenerator is considered a potential solution for self-powered sensor networks and large-scale renewable blue energy. As an energy harvester, its output power density and efficiency are dictated by the triboelectric charge density. Here we report a method for increasing the triboelectric charge density by coupling surface polarization from triboelectrification and hysteretic dielectric polarization from ferroelectric material in vacuum (P ~ 10(-6) torr). Without the constraint of air breakdown, a triboelectric charge density of 1003 µC m(-2), which is close to the limit of dielectric breakdown, is attained. Our findings establish an optimization methodology for triboelectric nanogenerators and enable their more promising usage in applications ranging from powering electronic devices to harvesting large-scale blue energy.Triboelectric nanogenerators (TENGs) harvest ambient mechanical energy and convert it into electrical energy. Here, the authors couple surface polarization from contact electrification with dielectric polarization from a ferroelectric material in vacuum to dramatically enhance the TENG output power.

  16. 42 CFR 405.503 - Determining customary charges.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... charges for charity patients and substandard charges for welfare and other low income patients are to be... value scales to determine the customary charge for such procedure or service in relation to customary...

  17. 42 CFR 405.503 - Determining customary charges.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... charges for charity patients and substandard charges for welfare and other low income patients are to be... value scales to determine the customary charge for such procedure or service in relation to customary...

  18. 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.

  19. On the mechanism of charge transport in low density polyethylene

    NASA Astrophysics Data System (ADS)

    Upadhyay, Avnish K.; Reddy, C. C.

    2017-08-01

    Polyethylene based polymeric insulators, are being increasingly used in the power industry for their inherent advantages over conventional insulation materials. Specifically, modern power cables are almost made with these materials, replacing the mass-impregnated oil-paper cable technology. However, for ultra-high dc voltage applications, the use of these polymeric cables is hindered by ununderstood charge transport and accumulation. The conventional conduction mechanisms (Pool-Frenkel, Schottky, etc.) fail to track high-field charge transport in low density polyethylene, which is semi-crystalline in nature. Until now, attention was devoted mainly to the amorphous region of the material. In this paper, authors propose a novel mechanism for conduction in low density polyethylene, which could successfully track experimental results. As an implication, a novel, substantial relationship is established for electrical conductivity that could be effectively used for understanding conduction and breakdown in polyethylene, which is vital for successful development of ultra-high voltage dc cables.

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

    PubMed

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

    2016-05-16

    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.

  1. 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

  2. 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

  3. 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

  4. 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.

  5. Coupled commensurate charge density wave and lattice distortion in Na2Ti2P n2O (P n =As ,Sb ) determined by x-ray diffraction and angle-resolved photoemission spectroscopy

    NASA Astrophysics Data System (ADS)

    Davies, N. R.; Johnson, R. D.; Princep, A. J.; Gannon, L. A.; Ma, J.-Z.; Qian, T.; Richard, P.; Li, H.; Shi, M.; Nowell, H.; Baker, P. J.; Shi, Y. G.; Ding, H.; Luo, J.; Guo, Y. F.; Boothroyd, A. T.

    2016-09-01

    We report single-crystal x-ray-diffraction measurements on Na2Ti2P n2O (P n =As ,Sb ) which reveal a charge superstructure that appears below the density wave transitions previously observed in bulk data. From symmetry-constrained structure refinements we establish that the associated distortion mode can be described by two propagation vectors q1=(1 /2 ,0 ,l ) and q2=(0 ,1 /2 ,l ) with l =0 (Sb) or l =1 /2 (As) and primarily involves in-plane displacements of the Ti atoms perpendicular to the Ti-O bonds. We also present angle-resolved photoemission spectroscopy measurements, which show band folding and backbending consistent with a density wave with the same wave-vectors q1 and q2 associated with Fermi-surface nesting, and muon-spin relaxation data, which show no indication of spin density wave order. The results provide direct evidence for phonon-assisted charge density wave order in Na2Ti2P n2O and fully characterize a proximate ordered phase that could compete with superconductivity in doped BaTi2Sb2O .

  6. 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

  7. Like-charge attraction between polyelectrolytes induced by counterion charge density waves

    NASA Astrophysics Data System (ADS)

    Angelini, Thomas E.; Liang, Hongjun; Wriggers, Willy; Wong, Gerard C. L.

    2003-07-01

    Electrostatics in aqueous media is commonly understood in terms of screened Coulomb interactions, where like-charged objects, such as polyelectrolytes, always repel. These intuitive expectations are based on mean field theories, such as the Poisson-Boltzmann formalism, which are routinely used in colloid science and computational biology [Israelachvili, J. (1992) Intermolecular and Surface Forces (Academic, London), 2nd ed.]. Like-charge attractions, however, have been observed in a variety of systems [Gelbart, W. M., Bruinsma, R. F., Pincus, P. A. & Parsegian, V. A. (2000) Phys. Today 53, 38-44]. Intense theoretical scrutiny over the last 30 years suggests that counterions play a central role, but no consensus exists for the precise mechanism. We have directly observed the organization of multivalent ions on cytoskeletal filamentous actin (a well defined biological polyelectrolyte) by using synchrotron x-ray diffraction and discovered an unanticipated symmetry-breaking collective counterion mechanism for generating attractions. Surprisingly, the counterions do not form a lattice that simply follows actin's helical symmetry; rather, the counterions organize into "frozen" ripples parallel to the actin filaments and form 1D charge density waves. Moreover, this 1D counterion charge density wave couples to twist distortions of the oppositely charged actin filaments. This general cooperative molecular mechanism is analogous to the formation of polarons in ionic solids and mediates attractions by facilitating a "zipper-like" charge alignment between the counterions and the polyelectrolyte charge distribution. We believe these results can fundamentally impinge on our general understanding of electrostatics in aqueous media and are relevant to a wide range of colloidal and biomedical processes.

  8. 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

  9. 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].

  10. 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).

  11. 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.

  12. 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.

  13. Surface modification for polystyrene colloidal particles with controlled charge densities.

    PubMed

    Lee, Jongman; Kwon, Oh-Sun; Shin, Kwanwoo; Song, Ju-Myung; Kim, Joon-Seop; Seo, Young-Soo; Tael, Giyoong; Jon, Sangyong

    2007-11-01

    A significant amount of polystyrene sulfonated acid (PSSA) and poly(styrene-ran-acrylic acid) (PSAA) random copolymer can be adsorbed by dispersion of PS particles via a swelling-quenching process. A THF-water mixed solvent was used in the swelling process and a large amount of pure water was used, to give a low concentration of THF% in quenching process. Our results showed that functional PSSA groups were randomly and tightly adsorbed to the PS particles. When the mol.% of charged segments was increased, the progressive adsorption of PSSA chains to the PS particles leads to an increase in the electrophoretic mobility and zeta-potential of aqueous dispersions. Thus, we were able to obtain well-distributed surface charge density on the PS particles.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. Critical exponents and universality in pinned charge density waves

    NASA Astrophysics Data System (ADS)

    Celino, M.; Corberi, F.

    1992-07-01

    We study analytically and numerically the behaviour of charge density waves above the depinning transition. The system behaves as a complex self-organized object which reacts to the external stimulations by adapting itself in a marginally stable state, which gives rise to a power law distribution of avalanches. Critical exponents and current power spectrum are evaluated analytically in any dimension by means of a simple coarse grained model. Extensive simulations are performed in one-dimensional systems below and above threshold, to critically verify the question of universality of coarse grained models with respect to the original Hamiltonian.

  20. 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.

  1. 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.

  2. Charge density is more important than charge polarity in enhancing osteoblast-like cell attachment on poly(ethylene glycol)-diacrylate hydrogel.

    PubMed

    Tan, Fei; Liu, Jie; Liu, Mengdong; Wang, Jiawei

    2017-07-01

    Two differently-charged monomers, namely, 2-(methacryloyloxy)ethyl-trimethylammonium chloride (MAETAC) and sodium methacrylate (SMA), were incorporated into poly(ethylene glycol)-diacrylate (PEGDA) hydrogels to investigate the effects of surface charge on the osteoblast-like cell attachment. The pKa of MAETAC and SMA was first determined, and then the physicochemical properties of the resultant polymers were characterized. Osteoblast-like MC3T3-E1 cells were also seeded on the hydrogels to evaluate the effect of charge polarity and charge density on the cell attachment. Results revealed that the pKa value of MAETAC and SMA was 9.4 and 4.8, respectively. Two charged monomers were incorporated into PEGDA. The zeta potential of hydrogels became positive or negative with the increasing concentration of MAETAC or SMA. Although different concentrations of charge monomer were incorporated into PEGDA hydrogel, no significant difference in surface morphology was found among each group. The swelling ratio and crosslinking density of modified hydrogels remained constant in phosphate-buffered saline. No difference was also observed on the contact angle between charged and non-charged hydrogels. However, more proteins were adsorbed on the charged hydrogels, irrespective of the charge polarity. The modification of hydrogels with charge monomer not only accelerated osteoblast-like cell attachment but also enhanced the expression of cell attachment-related genes. These findings indicated that charge density might be more important to affect the osteoblast-like cell attachment on the hydrogel in contrast to charge polarity. Through controlling the incorporation of charge monomer, designing the hydrogel and providing an opportunity to study the effect of charge on the cell behavior are possible. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. 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.

  4. 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.

  5. Photoinduced Enhancement of the Charge Density Wave Amplitude

    NASA Astrophysics Data System (ADS)

    Singer, A.; Patel, S. K. K.; Kukreja, R.; Uhlíř, V.; Wingert, J.; Festersen, S.; Zhu, D.; Glownia, J. M.; Lemke, H. T.; Nelson, S.; Kozina, M.; Rossnagel, K.; Bauer, M.; Murphy, B. M.; Magnussen, O. M.; Fullerton, E. E.; Shpyrko, O. G.

    2016-07-01

    Symmetry breaking and the emergence of order is one of the most fascinating phenomena in condensed matter physics. It leads to a plethora of intriguing ground states found in antiferromagnets, Mott insulators, superconductors, and density-wave systems. Exploiting states of matter far from equilibrium can provide even more striking routes to symmetry-lowered, ordered states. Here, we demonstrate for the case of elemental chromium that moderate ultrafast photoexcitation can transiently enhance the charge-density-wave (CDW) amplitude by up to 30% above its equilibrium value, while strong excitations lead to an oscillating, large-amplitude CDW state that persists above the equilibrium transition temperature. Both effects result from dynamic electron-phonon interactions, providing an efficient mechanism to selectively transform a broad excitation of the electronic order into a well-defined, long-lived coherent lattice vibration. This mechanism may be exploited to transiently enhance order parameters in other systems with coupled degrees of freedom.

  6. 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.

  7. 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.

  8. Decay of Bloch oscillations in the charge-density-wave ordered phase of an all electronic charge density wave state

    NASA Astrophysics Data System (ADS)

    Matveev, Oleg; Shvaika, Andrij; Devereaux, Thomas; Freericks, James

    The charge-density-wave phase of the Falicov-Kimball model displays a number of anomalous behavior including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field. Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for this nonlinear response. We examine both the current and the order parameter of the conduction electrons as the ordered system is driven by a dc electric field. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, Lviv, Ukraine.

  9. 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.

  10. Experimental and theoretical charge density study of chemical bonding in a Co dimer complex.

    PubMed

    Overgaard, Jacob; Clausen, Henrik F; Platts, Jamie A; Iversen, Bo B

    2008-03-26

    The charge density of Co2(CO)6(HC[triple bond]CC6H10OH) (1) in the crystalline state has been determined using multipolar refinement of single-crystal X-ray diffraction data collected (i) with a synchrotron source at very low temperatures (15 K) and (ii) using a conventional source with the crystal at intermediate temperature (100 K). The X-ray charge density model is augmented by complete active space and density functional theory calculations. Topological analyses of the different charge distributions show that the two Co atoms are not bonded to each other in the quantum theory of atoms in molecules (QTAIM) sense of the word. However, the behavior of the source function and the total energy density indicate that there is some bond-like character in the Co-Co interaction. The bridging alkyne fragment provides an unusual bonding situation, with extremely small electron density differences between the two Co-C bond critical points and the "CoC2" ring critical point. Thus, the structure is close to a topological catastrophe point. Comparison of the results obtained from the two diffraction data sets and ab initio theory suggests that the topology of the experimental electron density in this special atomic environment is highly sensitive to subtle effects of measurement errors and potential shortcomings of the multipole model, or to effects of the crystal field. Thus, even the two identical molecules in the asymmetric unit show altered bonding patterns.

  11. 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.

  12. 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

  13. Theory of charge density wave depinning by electromechanical effect

    NASA Astrophysics Data System (ADS)

    Quémerais, P.

    2017-03-01

    We discuss the first theory for the depinning of low-dimensional, incommensurate, charge density waves (CDWs) in the strong electron-phonon (e-p) regime. Arguing that most real CDWs systems invariably develop a gigantic dielectric constant (GDC) at very low frequencies, we propose an electromechanical mechanism which is based on a local field effect. At zero electric field and large enough e-p coupling the structures are naturally pinned by the lattice due to its discreteness, and develop modulation functions which are characterized by discontinuities. When the electric field is turned on, we show that it exists a finite threshold value for the electric field above which the discontinuities of the modulation functions vanish due to CDW deformation. The CDW is then free to move. The signature of this pinning/depinning transition as a function of the increasing electric field can be directly observed in the phonon spectrum by using inelastic neutrons or X-rays experiments.

  14. 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.

  15. 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.

  16. Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

    NASA Astrophysics Data System (ADS)

    Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

    2017-10-01

    Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

  17. Charge density wave depinning transition: a real space renormalization group approach

    NASA Astrophysics Data System (ADS)

    Caglioti, E.; Celino, M.

    1993-01-01

    We study analytically and numerically the depinning transition of a pinned charge density wave. We introduce a real space renormalization group approach with the method of decimation, which allows to determine the threshold both in the strong and weak pinning limit. We also perform a numerical renormalization of the system that allows to avoid the difficulties due to the large fluctuations in the weak pinning limit. The analytical results turn out to be in good agreement with the simulations.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Donation and back-donation analyzed through a charge transfer model based on density functional theory.

    PubMed

    Orozco-Valencia, Ulises; Gázquez, José L; Vela, Alberto

    2017-07-01

    The net charge transfer process that occurs between two species, A and B, interacting with each other, may be decomposed into two processes: one in which A receives charge from B, which can be identified as the electrophilic channel for A or the nucleophilic channel for B, and a second in which A donates charge to B, which can be identified as the nucleophilic channel for A or the electrophilic channel for B. By determining the amount of charge associated with both processes through the minimization of the interaction energy associated with each case, the expressions for the amount of charge involved in each case can be expressed in terms of the directional chemical potentials and the hardnesses of the interacting species. The correlation between the charges obtained for the interaction between phosphine ligands of the type PRR'R'' and Ni, and the A1 carbonyl stretching frequency provides support for their interpretation as measures of the electrophilicity and nucleophilicity of a chemical species, and, at the same time, allows one to describe the donation and back-donation processes in terms of the density functional theory of chemical reactivity.

  3. 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}.

  4. 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.

  5. Dynamical charge density waves rule the phase diagram of cuprates

    NASA Astrophysics Data System (ADS)

    Caprara, S.; Di Castro, C.; Seibold, G.; Grilli, M.

    2017-06-01

    In the last few years, charge density waves (CDWs) have been ubiquitously observed in high-temperature superconducting cuprates and are now the most investigated among the competing orders in the still hot debate on these systems. A wealth of new experimental data raises several fundamental issues that challenge the various theoretical proposals. We here relate our mean-field instability line TCDW0 of a strongly correlated Fermi liquid to the pseudogap T*(p ) line, marking in this way the onset of CDW-fluctuations. These fluctuations reduce strongly the mean-field critical line. Controlling this reduction via an infrared frequency cutoff related to the characteristic time of the probes, we account for the complex experimental temperature versus doping phase diagram. We provide a coherent scenario explaining why different CDW onset curves are observed by different experimental probes and seem to extrapolate at zero temperature into seemingly different quantum critical points (QCPs) in the intermediate and overdoped region. The nearly singular anisotropic scattering mediated by these fluctuations also accounts for the rapid changes of the Hall number seen in experiments and provides the first necessary step for a possible Fermi surface reconstruction fully establishing at lower doping. Finally, we show that phase fluctuations of the CDWs, which are enhanced in the presence of strong correlations near the Mott insulating phase, naturally account for the disappearance of the CDWs at low doping with yet another QCP as seen by the experiments.

  6. Semiclassical black holes expose forbidden charges and censor divergent densities

    NASA Astrophysics Data System (ADS)

    Brustein, Ram; Medved, A. J. M.

    2013-09-01

    Classically, the horizon of a Schwarzschild black hole (BH) is a rigid surface of infinite redshift; whereas the uncertainty principle dictates that the semiclassical (would-be) horizon cannot be fixed in space nor can it exhibit any divergences. We propose that this distinction underlies the BH information-loss paradox, the apparent absence of BH hair, the so-called trans-Planckian problem and the recent "firewall" controversy. We argue that the correct prescription is to first integrate out the fluctuations of the background geometry and only then evaluate matter observables. The basic idea is illustrated using a system of two strongly coupled harmonic oscillators, with the heavier oscillator representing the background. We then apply our proposal to matter fields near a BH horizon, initially treating the matter fields as classical and the background as semiclassical. In this case, the average value of the associated current does not vanish; so that it is possible, in pr inciple, to measure the global charge of the BH. Then the matter is, in addition to the background, treated quantum mechanically. We show that the average energy density of matter as seen by an asymptotic observer is finite and proportional to the BH entropy, rather than divergent. We discuss the implications of our results for the various controversial issues concerning BH physics.

  7. 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

  8. 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.

  9. Prediction of the structures of hydrogen-bonded complexes using the laplacian of the charge density

    NASA Astrophysics Data System (ADS)

    Carroll, Marshall T.; Chang, Cheng; Bader, Richard F. W.

    The laplacian of the charge density is used to predict the structures and geometries of hydrogen-bonded gas-phase complexes of the type BASE-HF. The bases used are N2, OC, SC, OCO, SCO, HCN, N2O, HCP, H2O, H2S, H3N, H3P, O3, OSO, H2CO, HF, HCl, N2S and H2CS. Many of the weaker complexes have not been characterized experimentally, and so, results of full 6-31 G** geometry optimizations are presented. The laplacian of the charge density, ∇2ρ, determines where charge is locally concentrated and depleted. The point where ∇2ρ attains its maximum magnitude in a region of charge concentration in the base defines the site of electrophilic attack by the acidic H of HF. The angle of electrophilic attack predicted in this manner is compared with the ab initio equilibrium angle that the hydrogen of HF makes with the base. In general, the angles predicted using the laplacian are in good agreement with the ab initio and experimental results. The present results are also compared with those obtained from electrostatic models.

  10. 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.

  11. Time-domain pumping a quantum-critical charge density wave ordered material

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

    We determine the exact time-resolved photoemission spectroscopy for a nesting driven charge density wave (described by the spinless Falicov-Kimball model within dynamical mean-field theory). The pump-probe experiment involves two light pulses: the first is an ultrashort intense pump pulse that excites the system into nonequilibrium, and the second is a lower amplitude, higher frequency probe pulse that photoexcites electrons. We examine three different cases: the strongly correlated metal, the quantum-critical charge density wave, and the critical Mott insulator. Our results show that the quantum critical charge density wave has an ultraefficient relaxation channel that allows electrons to be de-excited during the pump pulse, resulting in little net excitation. In contrast, the metal and the Mott insulator show excitations that are closer to what one expects from these systems. In addition, the pump field produces spectral band narrowing, peak sharpening, and a spectral gap reduction, all of which rapidly return to their field free values after the pump is over.

  12. Measurements of elastic anomalies in charge-density-wave conductors

    SciTech Connect

    Xiang, Xiaodong.

    1989-01-01

    For the last two decades, extensive studies have been done to understand the underlying physics of charge-density-wave (CDW) conductors. The most interesting phenomenon is the collective electron conduction process analogous to that in superconductors. While the anomalous transport properties associated with the CDW phase transition and its dynamics have been relatively well studied, the elastic anomalies are poorly understood. My research motivation was to further study the latter by extending the elastic measurements to different materials, different elastic moduli, and most importantly, to a wider frequency range. Two types of elastic anomalies are associated with the CDW: (a) the transition anomaly, which is associated with the formation of the CDW around and below the CDW phase transition temperature {Tc}, and (b) the depinning anomaly, which is associated with the depinning of the CDW condensate from impurities when the applied electric field exceeds a threshold field (E > ET). Using a dc vibrating reed technique, the author had studied the transition anomalies in Young's modulus (Y) of ZrTe{sub 3} and Nb{sub 3}Te{sub 4} and both anomalies in the shear modulus (G) and Y of TaS{sub 3} and NbSe{sub 3}. Unexpectedly large depinning anomalies in G (larger than those in Y) have been observed for both TaS{sub 3} and NbSe{sub 3}. In order to study the frequency dependence of the anomalies, he has developed an rf helical resonator detector to improve the sensitivity of the vibrating reed technique. The theoretical analysis of the sensitivity for such an rf resonator detector has been conducted and the result shows that the limiting sensitivity is much higher than that of lumped LC circuit or dc detectors. With the new apparatus, many resonant overtones of the sample can be detected and therefore, elastic measurements can be performed in much a wider frequency range.

  13. 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.

  14. Local fringe density determination by adaptive filtering.

    PubMed

    Vargas, J; Quiroga, J Antonio; Belenguer, T

    2011-01-01

    We demonstrate a method to easily and quickly determine the local fringe density map of a fringe pattern. The method is based on an isotropic adaptive bandpass filter that is tuned at different frequencies. The modulation map after applying a specific bandpass frequencies filter presents a maximum response in the regions where the bandpass filter and fringe frequencies coincide. We show a set of simulations and experimental results that prove the effectiveness of the proposed method.

  15. Device for determining frost depth and density

    NASA Astrophysics Data System (ADS)

    Huneidi, F.

    1983-08-01

    A hand held device having a forward open window portion adapted to be pushed downwardly into the frost on a surface, and a rear container portion adapted to receive the frost removed from the window area are described. A graph on a side of the container enables an observer to determine the density of the frost from certain measurements noted. The depth of the frost is noted from calibrated lines on the sides of the open window portion.

  16. Suppression effect of surface fluorination on charge injection into linear low density polyethylene

    NASA Astrophysics Data System (ADS)

    An, Zhenlian; Yang, Qiang; Xie, Chen; Jiang, Yue; Zheng, Feihu; Zhang, Yewen

    2009-03-01

    To suppress charge injection from electrodes, direct fluorination using fluorine gas was used for linear low density polyethylene (LLDPE) since it is one of the most effective methods of the polymer surface modification. Surface fluorination of the LLDPE plates was obtained as indicated by attenuated total reflection infrared spectroscopy. Remarkable suppression of charge injection by the surface fluorination was observed by space charge distribution measurements using the pressure wave propagation method. Comparing with the remarkable bipolar charge distribution in bulk of the original LLDPE, there is less space charge in bulk and it mostly exists in the fluorinated surface layers. The possible mechanisms of the charge injection suppression are discussed, one of which, the effect of fluorination on the charge traps in surface layer was investigated by the thermally stimulated discharge technique. The results indicate that fluorination has charge traps in the surface layer remarkably deepened and charges captured in the deep traps can block or shield the further charge injection.

  17. 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 customary...

  18. 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)

  19. 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...

  20. 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...

  1. 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.

  2. 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)

  3. 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

  4. 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.

  5. 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.

  6. Method for Estimating the Charge Density Distribution on a Dielectric Surface.

    PubMed

    Nakashima, Takuya; Suhara, Hiroyuki; Murata, Hidekazu; Shimoyama, Hiroshi

    2017-06-01

    High-quality color output from digital photocopiers and laser printers is in strong demand, motivating attempts to achieve fine dot reproducibility and stability. The resolution of a digital photocopier depends on the charge density distribution on the organic photoconductor surface; however, directly measuring the charge density distribution is impossible. In this study, we propose a new electron optical instrument that can rapidly measure the electrostatic latent image on an organic photoconductor surface, which is a dielectric surface, as well as a novel method to quantitatively estimate the charge density distribution on a dielectric surface by combining experimental data obtained from the apparatus via a computer simulation. In the computer simulation, an improved three-dimensional boundary charge density method (BCM) is used for electric field analysis in the vicinity of the dielectric material with a charge density distribution. This method enables us to estimate the profile and quantity of the charge density distribution on a dielectric surface with a resolution of the order of microns. Furthermore, the surface potential on the dielectric surface can be immediately calculated using the obtained charge density. This method enables the relation between the charge pattern on the organic photoconductor surface and toner particle behavior to be studied; an understanding regarding the same may lead to the development of a new generation of higher resolution photocopiers.

  7. 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.

  8. Testing the concept of hypervalency: charge density analysis of K2SO4.

    PubMed

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

    2012-08-06

    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(4)(2-), PO(4)(3-), and ClO(4)(-) 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(4)(2-), within a crystalline environment based both on experimental and theoretical methods. K(2)SO(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 μm) 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.

  9. 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.

  10. 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).

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Determining the maximum charging currents of lithium-ion cells for small charge quantities

    NASA Astrophysics Data System (ADS)

    Grimsmann, F.; Gerbert, T.; Brauchle, F.; Gruhle, A.; Parisi, J.; Knipper, M.

    2017-10-01

    In order to optimize the operating parameters of battery management systems for electric and hybrid vehicles, great interest has been shown in achieving the maximum permissible charging currents during recuperation, without causing a cell damage due to lithium plating, in relation to the temperature, charge quantity and state of charge. One method for determining these recuperation currents is measuring the cell thickness, where excessively high charging currents can be detected by an irreversible increase in thickness. It is not possible to measure particularly small charge quantities by employing mechanic dial indicators, which have a limited resolution of 1 μm. This is why we developed a measuring setup that has a resolution limit of less than 10 nm using a high-resolution contactless inductance sensor. Our results show that the permissible charging current I can be approximated in relation to the charge quantity x by a correlating function I =a /√{(x) } which is compliant with the Arrhenius law. Small charge quantities therefore have an optimization potential for energy recovery during recuperation.

  17. 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.

  18. 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

  19. Planar density of vacuum charge induced by a supercritical Coulomb potential

    NASA Astrophysics Data System (ADS)

    Khalilov, V. R.; Mamsurov, I. V.

    2017-06-01

    Analytical expressions for the planar density of an induced vacuum charge are obtained in a strong Coulomb potential in coordinate space. Treatment is based on a self-adjoint extension approach for constructing of the Green's function of a charged fermion in an external electromagnetic field. Induced vacuum charge density is calculated and analyzed in subcritical and supercritical Coulomb potentials for massless and massive fermions. We argue that the virtual and so-called real vacuum polarizations contribute in an induced vacuum charge in a supercritical Coulomb potential. The behavior of the polarization vacuum charge density is investigated at long and short distances from the Coulomb center. The induced vacuum charge has a screening sign. Screening of a Coulomb impurity in graphene is briefly discussed. The real vacuum polarization charge density that acquires the quantum electrodynamics vacuum in a supercritical Coulomb potential due to the real vacuum polarization is calculated. It is shown that the vacuum charge densities essentially differ in massive and massless cases. We expect that our results can, as a matter of principle, be tested in graphene with a supercritical Coulomb impurity.

  20. 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.).

  1. 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.

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

    PubMed

    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=4πκb, where band1/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.

  3. 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.

  4. Method to obtain absolute impurity density profiles combining charge exchange and beam emission spectroscopy without absolute intensity calibration

    SciTech Connect

    Kappatou, A.; Delabie, E.; Jaspers, R. J. E.; Jakobs, M. A.; Marchuk, O.; Biel, W.

    2012-10-15

    Investigation of impurity transport properties in tokamak plasmas is essential and a diagnostic that can provide information on the impurity content is required. Combining charge exchange recombination spectroscopy (CXRS) and beam emission spectroscopy (BES), absolute radial profiles of impurity densities can be obtained from the CXRS and BES intensities, electron density and CXRS and BES emission rates, without requiring any absolute calibration of the spectra. The technique is demonstrated here with absolute impurity density radial profiles obtained in TEXTOR plasmas, using a high efficiency charge exchange spectrometer with high etendue, that measures the CXRS and BES spectra along the same lines-of-sight, offering an additional advantage for the determination of absolute impurity densities.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.

    PubMed

    Wang, Jimin

    2017-06-01

    Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP density obtained from condensed-state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. © 2017 The Protein Society.

  10. The interaction energy between two parallel plates with constant surface charge density.

    PubMed

    Wang, Haoping; Hou, Chuangye; Jin, Jun

    2003-07-15

    On the basis of Langmuir's suggestion we simplify the Poisson-Boltzmann equation and derive the relation of surface potential, potential midway, and the plate distance. Thus we obtain the interaction force and energy equations between two dissimilar plates in the case of constant surface charge density. Agreement with the exact numerical values of the interaction of dissimilar plates is good. This method may not only apply to the cases of high constant potential but to the case of high constant charge density.

  11. 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.

  12. Surface electrochemical properties of red mud (bauxite residue): zeta potential and surface charge density.

    PubMed

    Liu, Yanju; Naidu, Ravendra; Ming, Hui

    2013-03-15

    The surface electrochemical properties of red mud (bauxite residue) from different alumina refineries in Australia and China were studied by electrophoresis and measuring surface charge density obtained from acid/base potentiometric titrations. The electrophoretic properties were measured from zeta potentials obtained in the presence of 0.01 and 0.001 M KNO(3) over a wide pH range (3.5-10) by titration. The isoelectric point (IEP) values were found to vary from 6.35 to 8.70 for the red mud samples. Further investigation into the surface charge density of one sample (RRM) by acid/base potentiometric titration showed similar results for pH(PZC) with pH(IEP) obtained from electrokinetic measurements. The pH(IEP) determined from zeta potential measurements can be used as a characteristic property of red mud. The minerals contained in red mud contributed to the different values of pH(IEP) of samples obtained from different refineries. Different relationships of pH(IEP) with Al/Fe and Al/Si ratios (molar basis) were also found for different red mud samples. Copyright © 2012 Elsevier Inc. All rights reserved.

  13. Dust Particle Density and Charges in Radio-Frequency Mixture Discharge Plasma

    NASA Astrophysics Data System (ADS)

    Wu, Jing; Zhang, Peng-Yun; Sun, Ji-Zhong; Yao, Lie-Ming; Duan, Xu-Ru

    2011-09-01

    We develop a method for measuring the density and charges of dust particles in a capacitive coupled cylinder discharge chamber in mixtures of gases SiH4/C2H4/Ar. Dust particles are created in situ using these reactive mixtures in rf discharge. A Langmuir probe is employed for the measurement of important plasma parameters, such as electron density, electron temperature and ion density. The density and charges of dust particles is then calculated based on the data of the measurement of these parameters and a known dust plasma sheath model. The curves of dust particle density versus rf power and gas pressure are presented, respectively, under various experimental conditions. The dust charges versus different experimental conditions are also evaluated and presented.

  14. Single-charge-exchange reactions and the neutron density at the surface of the nucleus

    NASA Astrophysics Data System (ADS)

    Loc, Bui Minh; Auerbach, Naftali; Khoa, Dao T.

    2017-07-01

    In this paper, we study the charge-exchange reaction to the isobaric analog state using two types of transition densities. One transition density is equal to the difference of the total neutron density minus the total proton density and the other one is the density of the excess neutrons only. We show that for projectiles that do not probe the interior of the nucleus but mostly the surface of this nucleus, distinct differences in the cross section arise when two types of transition densities are employed. We demonstrate this by considering the (3He,t ) reaction.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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…

  20. 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.

  1. Tonotopic relationships reveal the charge density varies along the lateral wall of outer hair cells.

    PubMed

    Corbitt, Christian; Farinelli, Federica; Brownell, William E; Farrell, Brenda

    2012-06-20

    Outer hair cells amplify and improve the frequency selectivity of sound within the mammalian cochlea through a sound-evoked receptor potential that induces an electromechanical response in their lateral wall membrane. We experimentally show that the membrane area and linear membrane capacitance of outer hair cells increases exponentially with the electrically evoked voltage-dependent charge movement (Q(T)) and peak membrane capacitance (C(peak)). We determine the size of the different functional regions (e.g., lateral wall, synaptic basal pole) of the polarized cells from the tonotopic relationships. We then establish that Q(T) and C(peak) increase with the logarithm of the lateral wall area (A(LW)) and determine from the functions that the charge (σ(LW,) pC/μm(2)) and peak (ρ(LW,) pF/μm(2)) densities vary inversely with A(LW) (σ(LW) = 1.3/A(LW) and ρ(LW) = 9/A(LW)). This shows contrary to conventional wisdom that σ(LW) and ρ(LW) are not constant along the length of an individual outer hair cell.

  2. Coaxial capacitor used to determine fluid density

    NASA Technical Reports Server (NTRS)

    Atkisson, E. A.

    1965-01-01

    Sensing device measures directly the density of compressible fluid existing simultaneously in both liquid and gaseous phases. The device is comprised of a capacitor connected as one leg of a bridge circuit, a power source, and an indicator calibrated to indicate density as a direct measurement.

  3. 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.

  4. 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

  5. The future of topological analysis in experimental charge-density research.

    PubMed

    Macchi, Piero

    2017-06-01

    In a recent paper, Dittrich (2017) critically discussed the benefits of analysing experimental electron density within the framework of the quantum theory of atoms in molecules, often called simply the topological analysis of the charge density. The point he raised is important because it challenges the scientific production of a very active community. The question whether this kind of investigation is still sensible is intriguing and it fosters a multifaceted answer. Granted that none can predict the future of any field of science, but an alternative point of view emerges after answering three questions: Why should we investigate the electron charge (and spin) density? Is the interpretative scheme proposed by the quantum theory of atoms in molecules useful? Is an experimental charge density necessary?

  6. 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

  7. Origin of Superconductivity and Latent Charge Density Wave in NbS2

    NASA Astrophysics Data System (ADS)

    Heil, Christoph; Poncé, Samuel; Lambert, Henry; Schlipf, Martin; Margine, Elena R.; Giustino, Feliciano

    2017-08-01

    We elucidate the origin of the phonon-mediated superconductivity in 2 H -NbS2 using the ab initio anisotropic Migdal-Eliashberg theory including Coulomb interactions. We demonstrate that superconductivity is associated with Fermi surface hot spots exhibiting an unusually strong electron-phonon interaction. The electron-lattice coupling is dominated by low-energy anharmonic phonons, which place the system on the verge of a charge density wave instability. We also provide definitive evidence for two-gap superconductivity in 2 H -NbS2 , and show that the low- and high-energy peaks observed in tunneling spectra correspond to the Γ - and K -centered Fermi surface pockets, respectively. The present findings call for further efforts to determine whether our proposed mechanism underpins superconductivity in the whole family of metallic transition metal dichalcogenides.

  8. 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.

  9. 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.

  10. 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.

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

    SciTech Connect

    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 CDWperiods 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.

  12. Origin of Superconductivity and Latent Charge Density Wave in NbS_{2}.

    PubMed

    Heil, Christoph; Poncé, Samuel; Lambert, Henry; Schlipf, Martin; Margine, Elena R; Giustino, Feliciano

    2017-08-25

    We elucidate the origin of the phonon-mediated superconductivity in 2H-NbS_{2} using the ab initio anisotropic Migdal-Eliashberg theory including Coulomb interactions. We demonstrate that superconductivity is associated with Fermi surface hot spots exhibiting an unusually strong electron-phonon interaction. The electron-lattice coupling is dominated by low-energy anharmonic phonons, which place the system on the verge of a charge density wave instability. We also provide definitive evidence for two-gap superconductivity in 2H-NbS_{2}, and show that the low- and high-energy peaks observed in tunneling spectra correspond to the Γ- and K-centered Fermi surface pockets, respectively. The present findings call for further efforts to determine whether our proposed mechanism underpins superconductivity in the whole family of metallic transition metal dichalcogenides.

  13. 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

  14. [Spectrophotometric determination of codeine through charge-transfer reaction].

    PubMed

    Du, Li-ming; Li, Li; Wu, Hao

    2007-02-01

    The charge-transfer reaction of 7,7,8,8-tetracyano-quinodimethane (TCNQ) as a pi-electron acceptor with codeine as electron donors was investigated by spectrophotometry. TCNQ was found to react with codeine to produce stable charge-transfer complexes in acetone. Meanwhile, the studied drugs suffer a considerable bathochromic shift (from 216 to 843 nm). The influential factor of charge-transfer reaction and the optimum conditions for the determination of codeine were investigated in detail. Therefore a simple, rapid and accurate method with a good selectivity for the determination of codeine has been developed. The results show that Beer's law is obeyed in the ranges 0.1-1.6 microg x mL(-1) for codeine. The apparent molar absorptivity of the complex at 843 nm is 1.7 x 10(4) L x mol(-1) x cm(-1). Furthermore, the association constants and standard free energy changes were studied, and the mechanism of charge-transfer reaction was explored elementarily. The proposed method has been applied successfully to the determination of codeine in pharmaceutical preparations. The recoveries are from (98.94+/-0.96)% to (99.12+/-1.21)%.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Low Density Phases in a Uniformly Charged Liquid

    NASA Astrophysics Data System (ADS)

    Knüpfer, Hans; Muratov, Cyrill B.; Novaga, Matteo

    2016-07-01

    This paper is concerned with the macroscopic behavior of global energy minimizers in the three-dimensional sharp interface unscreened Ohta-Kawasaki model of diblock copolymer melts. This model is also referred to as the nuclear liquid drop model in the studies of the structure of highly compressed nuclear matter found in the crust of neutron stars, and, more broadly, is a paradigm for energy-driven pattern forming systems in which spatial order arises as a result of the competition of short-range attractive and long-range repulsive forces. Here we investigate the large volume behavior of minimizers in the low volume fraction regime, in which one expects the formation of a periodic lattice of small droplets of the minority phase in a sea of the majority phase. Under periodic boundary conditions, we prove that the considered energy {Γ}-converges to an energy functional of the limit "homogenized" measure associated with the minority phase consisting of a local linear term and a non-local quadratic term mediated by the Coulomb kernel. As a consequence, asymptotically the mass of the minority phase in a minimizer spreads uniformly across the domain. Similarly, the energy spreads uniformly across the domain as well, with the limit energy density minimizing the energy of a single droplet per unit volume. Finally, we prove that in the macroscopic limit the connected components of the minimizers have volumes and diameters that are bounded above and below by universal constants, and that most of them converge to the minimizers of the energy divided by volume for the whole space problem.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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).

  6. Tuning the charge carrier density in the thermoelectric colusite

    SciTech Connect

    Kim, Fiseong S.; Suekuni, Koichiro Tanaka, Hiromi I.; Nishiate, Hirotaka; Ohta, Michihiro; Takabatake, Toshiro

    2016-05-07

    The colusite Cu{sub 26}V{sub 2}Sn{sub 6}S{sub 32} has high potential as a thermoelectric material at medium-high temperatures because of a large Seebeck coefficient (S ≃ 220 μV/K) and rather small electrical resistivity (ρ ≃ 100 μΩm) at 660 K. To improve the thermoelectric performance, we have tuned the hole carrier density p by substituting Zn for Cu in Cu{sub 26−x}Zn{sub x}V{sub 2}Sn{sub 6}S{sub 32} (x = 1–3) and starting with Cu and Sn deficient compositions in Cu{sub 26−y}V{sub 2}Sn{sub 6}S{sub 32} (y = 1, 2) and Cu{sub 26}V{sub 2}Sn{sub 6−z}S{sub 32} (z = 0.25–1), respectively. Powder x-ray diffraction and electron-probe microanalysis showed that the Zn-substituted samples and Sn-deficient (z ≥ 0.5) samples are formed in a single phase, whereas the Cu{sub 26−y}V{sub 2}Sn{sub 6}S{sub 32} samples are composed of two phases with slightly different compositions. Within these samples, the value of p at 300 K varies in the range between 3.6 × 10{sup 20} and 2.8 × 10{sup 21 }cm{sup −3}. The relation between p and S led to the effective mass m* of 4–7m{sub 0} for the hole carriers. The large S of the colusite is therefore ascribed to the heavy mass carriers of the valence band top. The decreases in p with x and y reduced the dimensionless thermoelectric figure of merit ZT, whereas the increase in p with z raised ZT from 0.56 (z = 0) to 0.62 (z = 0.5) at 660 K.

  7. 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.

  8. The self-assembly of a macroion with anisotropic surface charge density distribution.

    PubMed

    Haso, Fadi; Fang, Xikui; Yin, Panchao; Li, Dong; Ross, Jennifer L; Liu, Tianbo

    2013-01-21

    A macroion, having anisotropic surface charge density distribution, shows unique self-assembly behaviour in polar solvents. Regular "blackberry"-like assemblies form in methanol-water mixtures due to counter-ion mediated attraction and the strong contribution of hydrogen bonding. However, rod-like assemblies form in acetone-water mixtures as the charge inhomogeneity effect overcomes the non-directional hydrogen bonding.

  9. 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.

  10. 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.

  11. Charge-carrier mobilities in disordered semiconducting polymers: effects of carrier density and electric field

    NASA Astrophysics Data System (ADS)

    Meisel, K. D.; Pasveer, W. F.; Cottaar, J.; Tanase, C.; Coehoorn, R.; Bobbert, P. A.; Blom, P. W. M.; de Leeuw, D. M.; Michels, M. A. J.

    2006-02-01

    We model charge transport in disordered semiconducting polymers by hopping of charge carriers on a square lattice of sites with Gaussian on-site energy disorder, using Fermi-Dirac statistics. From numerically exact solutions of the Master equation, we study the dependence of the charge-carrier mobility on temperature, carrier density, and electric field. Our results are used in calculating current-voltage characteristics of hole-only polymer diodes. It is found that very good fits to experimental current-voltage characteristics can be obtained at different temperatures, with reasonable fitting parameters for the width of the Gaussian density of states and the lattice constant. In agreement with the experiments we find that the density dependence is dominant over the field dependence. Only at high fields and low temperatures the field dependence becomes noticeable. The potential and current distribution show strong inhomogeneities, which may have important consequences for the operation of polymer opto-electronic devices.

  12. Charge transport in disordered organic host guest systems: effects of carrier density and electric field

    NASA Astrophysics Data System (ADS)

    Yimer, Y. Y.; Bobbert, P. A.; Coehoorn, R.

    2008-08-01

    We investigate charge transport in disordered organic host-guest systems with a bimodal Gaussian density of states (DOS). The energy difference between the two Gaussians defines the trap depth. By solving the Pauli master equation for the hopping of charge carriers on a regular lattice with site energies randomly drawn from the DOS, we obtain the dependence of the charge-carrier mobility on the relative guest concentration, the trap depth, the energetic disorder, the charge-carrier density and the electric field. At small and high guest concentrations, our work provides support for recent semi-analytical model results on the dependence of the mobility on the charge-carrier density at zero field. However, at the cross-over between the trap-limited and trap-to-trap hopping regimes, where the mobility attains a minimum, our results can almost be one order of magnitude larger than predicted semi-analytically. Furthermore, it is shown that field-induced detrapping can contribute strongly to the electric-field dependence of the mobility. A simple analytical expression is provided which describes the effect. This result can be used in continuum drift-diffusion models for charge transport in devices such as organic light-emitting diodes.

  13. 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.

  14. 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

  15. Quantum time crystal by decoherence: Proposal with an incommensurate charge density wave ring

    NASA Astrophysics Data System (ADS)

    Nakatsugawa, K.; Fujii, T.; Tanda, S.

    2017-09-01

    We show that time translation symmetry of a ring system with a macroscopic quantum ground state is broken by decoherence. In particular, we consider a ring-shaped incommensurate charge density wave (ICDW ring) threaded by a fluctuating magnetic flux: the Caldeira-Leggett model is used to model the fluctuating flux as a bath of harmonic oscillators. We show that the charge density expectation value of a quantized ICDW ring coupled to its environment oscillates periodically. The Hamiltonians considered in this model are time independent unlike "Floquet time crystals" considered recently. Our model forms a metastable quantum time crystal with a finite length in space and in time.

  16. Superconducting and charge density wave transition in single crystalline LaPt2Si2

    NASA Astrophysics Data System (ADS)

    Gupta, Ritu; Dhar, S. K.; Thamizhavel, A.; Rajeev, K. P.; Hossain, Z.

    2017-06-01

    We present results of our comprehensive studies on single crystalline LaPt2Si2. Pronounced anomaly in electrical resistivity and heat capacity confirms the bulk nature of superconductivity (SC) and charge density wave (CDW) transition in the single crystals. While the charge density wave transition temperature is lower, the superconducting transition temperature is higher in single crystal compared to the polycrystalline sample. This result confirms the competing nature of CDW and SC. Another important finding is the anomalous temperature dependence of upper critical field H C2(T). We also report the anisotropy in the transport and magnetic measurements of the single crystal.

  17. 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.

  18. ChargeOut! : determining machine and capital equipment charge-out rates using discounted cash-flow analysis

    Treesearch

    E.M. (Ted) Bilek

    2007-01-01

    The model ChargeOut! was developed to determine charge-out rates or rates of return for machines and capital equipment. This paper introduces a costing methodology and applies it to a piece of capital equipment. Although designed for the forest industry, the methodology is readily transferable to other sectors. Based on discounted cash-flow analysis, ChargeOut!...

  19. 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

  20. 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.

  1. 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.

  2. Superconductivity in Pd-intercalated charge-density-wave rare earth poly-tellurides RETe n

    NASA Astrophysics Data System (ADS)

    He, J. B.; Wang, P. P.; Yang, H. X.; Long, Y. J.; Zhao, L. X.; Ma, C.; Yang, M.; Wang, D. M.; Shangguan, X. C.; Xue, M. Q.; Zhang, P.; Ren, Z. A.; Li, J. Q.; Liu, W. M.; Chen, G. F.

    2016-06-01

    Charge density waves (CDWs) are periodic modulations of the conduction electron density in solids, which are generally considered to remove electrons from the Fermi level, and thus preclude a superconducting state. However, in a variety of CDW materials, such as the prototypical transition metal chalcogenides, superconductivity has also been observed at very low temperature (Yokoya et al 2001 Science 294 2518; Morosan et al 2006 Nat. Phys. 2 544; Kiss et al 2007 Nat. Phys. 3 720), in which, although the two electronic correlated states are believed to occur in different parts of Fermi surface sheets derived mainly from chalcogen p-states and transition metal d-states, the nature of the relationship between them has not yet been unambiguously determined. Here we report the discovery of superconductivity in Pd-intercalated RETe n (RE = rare earth; n = 2.5, 3) CDW systems, in which the chalcogen layers alone are responsible for both superconductivity and CDW instability. Our finding could provide an ideal model system for comprehensive study of the interplay between CDW and superconductivity due to the remarkable simplicity of the electronic structure of Te planes.

  3. High performance charge-state resolving ion energy analyzer optimized for intense laser studies on low-density cluster targets.

    PubMed

    Komar, D; Meiwes-Broer, K-H; Tiggesbäumker, J

    2016-10-01

    We report on a versatile ion analyzer which is capable to resolve ion charge states and energies with a resolution of E/ΔE = 100 at 75 keV/nucleon. Charge states are identified by their characteristic deflection in a magnetic field, whereas the ion energies are independently determined by a time-of-flight measurement. To monitor the signals a delay-line detector is used which records ion impact positions and times in each laser shot. Compared to conventional Thomson parabola spectrometers our instrument provides a low background measurement, hence a superior dynamic range. Further features are an improved energy resolution and a significantly increased transmission. We demonstrate the performance by showing charge-state resolved ion energy spectra from the Coulomb explosion of a low-density target, i.e., silver clusters exposed to intense femtosecond laser pulses.

  4. 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.

  5. 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...

  6. A method of determining spectral analytical dye densities

    NASA Technical Reports Server (NTRS)

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

    1978-01-01

    A straightforward method for the user of color imagery to determine the spectral analytical density of dyes present in the processed imagery is presented. The method involves exposing a large number of different color patches on the film which span the gamut of the film's imaging capabilities. From integral spectral density measurements at 16 to 19 different wavelengths, the unit spectral dye curves for each of the three dyes present were determined in two different types of color films. A discussion of the use of these spectral dye densities to determine the transformation between integral density measurements and analytical density is presented.

  7. 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.

  8. 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.

  9. 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.

  10. Directly mapping the surface charge density of lipid bilayers under physiological conditions

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    The surface charge density of lipid bilayers governs the cellular uptake of charged particles and guides cell-cell and cell-surface interactions. Direct probing of the potential requires sub nanometer distances as the electrostatic potential is screened by high physiological salt concentrations. This prevented direct measurement of the SCD under physiological conditions. In this study we investigate supported bilayers of lipid mixtures that form domains of distinct surface charges, submerged in 150mM NaCl. We use a scanning ion-conductance microscope (SICM) setup to measure the ionic current through a nanopipette as the pipette is scanned several nanometers above the sample. The charged headgroups of the lipids attract counter ions leading to a charge dependent enhancement of the ion concentration near the surface. This creates a measurable change of conductivity in the vicinity of the surface. As the dependency of the current on the SCD and pipette potential is non-trivial we characterized it using numerical solutions to Poisson and Nernst-Planck equations. Based on the simulation results we propose an imaging method. We confirm feasibility of the proposed method by experimentally mapping the local surface charge density of phase separated lipid bilayers.

  11. Waveform measurement of charge- and spin-density wavepackets in a chiral Tomonaga-Luttinger liquid

    NASA Astrophysics Data System (ADS)

    Hashisaka, M.; Hiyama, N.; Akiho, T.; Muraki, K.; Fujisawa, T.

    2017-06-01

    In contrast to a free-electron system, a Tomonaga-Luttinger (TL) liquid in a one-dimensional (1D) electron system hosts charge and spin excitations as independent entities. When an electron is injected into a TL liquid, it transforms into charge- and spin-density wavepackets that propagate at different group velocities and move away from each other. This process, known as spin-charge separation, is the hallmark of TL physics. While spin-charge separation has been probed in momentum- or frequency-domain measurements in various 1D systems, waveforms of separated excitations, which are a direct manifestation of the TL behaviour, have been long awaited to be measured. Here, we present a waveform measurement for the pseudospin-charge separation process in a chiral TL liquid comprising quantum Hall edge channels. The charge- and pseudospin-density waveforms are captured by utilizing a spin-resolved sampling scope that records the spin-up or -down component of the excitations. This experimental technique provides full information for time evolution of the 1D electron system, including not only propagation of TL eigenmodes but also their decay in a practical device.

  12. 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).

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Charged Nanoparticle Attraction in Multivalent Salt Solution: A Classical-Fluids Density Functional Theory and Molecular Dynamics Study.

    PubMed

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

    2016-07-07

    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.

  20. 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

  1. 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.

  2. 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).

  3. Experimental charge density of hematite in its magnetic low temperature and high temperature phases.

    PubMed

    Theissmann, R; Fuess, H; Tsuda, K

    2012-09-01

    Structural parameters of hematite (α-Fe(2)O(3)), including the valence electron distribution, were investigated using convergent beam electron diffraction (CBED) in the canted antiferromagnetic phase at room temperature and in the collinear antiferromagnetic phase at 90K. The refined charge density maps are interpreted as a direct result of electron-electron interaction in a correlated system. A negative deformation density was observed as a consequence of closed shell interaction. Positive deformation densities are interpreted as a shift of electron density to antibinding molecular orbitals. Following this interpretation, the collinear antiferromagnetic phase shows the characteristic of a Mott-Hubbard type insulator whereas the high temperature canted antiferromagnetic phase shows the characteristic of a charge transfer insulator. The break of the threefold symmetry in the canted antiferromagnetic phase was correlated to the presence of oxygen-oxygen bonding, which is caused by a shift of spin polarized charge density from iron 3d-orbitals to the oxygen ions. We propose a triangular magnetic coupling in the oxygen planes causing a frustrated triangular spin arrangement with all spins lying in the oxygen planes. This frustrated arrangement polarizes the super-exchange between iron ions and causes the spins located at the iron ions to orient in the same plane, perpendicular to the threefold axis. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. 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.

  5. 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.

  6. Improvement of semiempirical response properties with charge-dependent response density

    NASA Astrophysics Data System (ADS)

    Giese, Timothy J.; York, Darrin M.

    2005-10-01

    The present work outlines a new method for treatment of charge-dependent polarizability in semiempirical quantum models for use in combined quantum-mechanical/molecular mechanical simulations of biological reactions. The method addresses a major shortcoming in the performance of conventional semiempirical models for these simulations that is tied to the use of a localized minimal atomic-orbital basis set. The present approach has the advantages that it uses a density basis that retains a set of linear-response equations, does not increase the atomic-orbital basis, and avoids the problem of artificial charge transfer and scaling of the polarizability seen in related models that allow atomic charges to fluctuate. The model introduces four new atom-based parameters and has been tested with the modified neglect of differential overlap d-orbital Hamiltonian against 1132molecules and ions and shown to decrease the dipole moment and polarizability errors by factors of 2 and 10, respectively, with respect to density-functional results. The method performs impressively for a variety of charge states (from 2+ to 2-), and offers a potentially powerful extension in the design of next generation semiempirical quantum models for accurate simulations of highly charged biological reactions.

  7. 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.

  8. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies

    DOE PAGES

    Das, Ujjal; Zhang, Guanghui; Hu, Bo; ...

    2015-10-28

    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 activitymore » 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. In conclusion, 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.« less

  9. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies

    SciTech Connect

    Das, Ujjal; Zhang, Guanghui; Hu, Bo; Hock, Adam S.; Redfern, Paul C.; Miller, Jeffrey T.; Curtiss, Larry A.

    2015-10-28

    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. In conclusion, 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.

  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. STM measurements of Charge Density Waves in S-doped NbSe2

    NASA Astrophysics Data System (ADS)

    Wurstbauer, Ulrich; Rosenthal, Ethan; Andrade, Erick F.; Arguello, Carlos; Chockalingam, Subbaiah P.; Jia, Shuang; Cava, Robert J.; Pasupathy, Abhay N.

    2012-02-01

    Recent scanning tunneling microscopy (STM) measurements have shown that crystal defects have a profound influence on the nature of the charge density wave (CDW) transition in the transition-metal dichalcogenides (TMD). In order to examine this effect systematically, we employ low temperature STM to visualize the CDW transition in intentionally doped TMD crystals. We use a newly designed homebuilt ultra-low-loss, variable temperature STM to perform measurements on crystal samples of NbSxSe2-x. We describe the effect of the sulphur atoms on both the local and global charge order in this material.

  12. Preparation of agarose with low net negative charge density using an inexpensive anion exchanger.

    PubMed

    Polson, A; Swart, P; Spies, H S; van der Merwe, K J

    1986-01-01

    A method of preparing agarose of low net negative charge density by the use of Chromium tanned gelatin is described. Using commercial agarose (agarose c) as standard of comparison the product has a sulphate content approximately 0.1 that of agarose c and its pyruvate content was reduced to zero as shown by NMR in DMSO. The product was still able to adsorb and desorb serum glycoproteins similar to agarose c indicating that charge on the agarose c gel particles played a minor role if any on the binding of the serum glycoproteins.

  13. Observation of spin-charge separation and boundary bound states via the local density of states

    NASA Astrophysics Data System (ADS)

    Schoenauer, Benedikt; Schmitteckert, Peter; Schuricht, Dirk

    2017-05-01

    We numerically calculate the local density of states (LDOS) of a one-dimensional Mott insulator with open boundaries, which is modelled microscopically by a (extended) Hubbard chain at half filling. In the Fourier transform of the LDOS we identify several dispersing features corresponding to propagating charge and spin degrees of freedom, thus providing a visualization of the spin-charge separation in the system. We also consider the effect of an additional boundary potential, which, if sufficiently strong, leads to the formation of a boundary bound state which is clearly visible in the LDOS as a nondispersing feature inside the Mott gap.

  14. Charge transport properties of CN-substituted furan based organic semiconductor: A density functional study

    SciTech Connect

    Sahoo, Smruti Ranjan Sahu, Sridhar; Sharma, Sagar

    2016-05-06

    We report a density functional study for charge transport properties of substituted furan molecule. Reorganization energy(λ), charge transfer integral(t) and mobility(μ) have been studied along with their structural properties within the framework of dimmer model. We found the electron withdrawing -CN groups decrease the reorganization energy and band gap of the conjugated molecules, resulting in more electron injection across the barrier and hence assigning n-type characteristics to the system. Furthermore, substitution of -CN group is also found to enhance the electron mobility of oligomer as compared to monomer unit and the bare furan molecule.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Wet and dry bacterial spore densities determined by buoyant sedimentation.

    PubMed Central

    Tisa, L S; Koshikawa, T; Gerhardt, P

    1982-01-01

    The wet densities of various types of dormant bacterial spores and reference particles were determined by centrifugal buoyant sedimentation in density gradient solutions of three commercial media of high chemical density. With Metrizamide or Renografin, the wet density values for the spores and permeable Sephadex beads were higher than those obtained by a reference direct mass method, and some spore populations were separated into several density bands. With Percoll, all of the wet density values were about the same as those obtained by the direct mass method, and only single density bands resulted. The differences were due to the partial permeation of Metrizamide and Renografin, but not Percoll, into the spores and the permeable Sephadex beads. Consequently, the wet density of the entire spore was accurately represented only by the values obtained with the Percoll gradient and the direct mass method. The dry densities of the spores and particles were determined by gravity buoyant sedimentation in a gradient of two organic solvents, one of high and the other of low chemical density. All of the dry density values obtained by this method were about the same as those obtained by the direct mass method. PMID:6285824

  3. 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.

  4. Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory

    DOE PAGES

    Goldey, Matthew B.; Brawand, Nicholas P.; Voros, Marton; ...

    2017-04-20

    The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an implementation of constrained density functional theory (CDFT) for the calculation of parameters for charge transport in the hopping regime. We verify our implementation against literature results for molecular systems, and we discuss the dependence of results on numerical parameters and the choice of localization potentials. In addition, we compare CDFT results with those of other commonly used methods for simulating charge transport between nanoscale building blocks. As a result, we show that some of thesemore » methods give unphysical results for thermally disordered configurations, while CDFT proves to be a viable and robust approach.« less

  5. 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.

  6. 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.

  7. Determination of Thermal State of Charge in Solar Heat Receivers

    NASA Technical Reports Server (NTRS)

    Glakpe, E. K.; Cannon, J. N.; Hall, C. A., III; Grimmett, I. W.

    1996-01-01

    The research project at Howard University seeks to develop analytical and numerical capabilities to study heat transfer and fluid flow characteristics, and the prediction of the performance of solar heat receivers for space applications. Specifically, the study seeks to elucidate the effects of internal and external thermal radiation, geometrical and applicable dimensionless parameters on the overall heat transfer in space solar heat receivers. Over the last year, a procedure for the characterization of the state-of-charge (SOC) in solar heat receivers for space applications has been developed. By identifying the various factors that affect the SOC, a dimensional analysis is performed resulting in a number of dimensionless groups of parameters. Although not accomplished during the first phase of the research, data generated from a thermal simulation program can be used to determine values of the dimensionless parameters and the state-of-charge and thereby obtain a correlation for the SOC. The simulation program selected for the purpose is HOTTube, a thermal numerical computer code based on a transient time-explicit, axisymmetric model of the total solar heat receiver. Simulation results obtained with the computer program are presented the minimum and maximum insolation orbits. In the absence of any validation of the code with experimental data, results from HOTTube appear reasonable qualitatively in representing the physical situations modeled.

  8. 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.

  9. 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.

  10. Magnetism and charge density waves in R NiC2 (R =Ce,Pr,Nd )

    NASA Astrophysics Data System (ADS)

    Kolincio, Kamil K.; Roman, Marta; Winiarski, Michał J.; Strychalska-Nowak, Judyta; Klimczuk, Tomasz

    2017-06-01

    We have compared the magnetic, transport, galvanomagnetic, and specific-heat properties of CeNiC2, PrNiC2, and NdNiC2 to study the interplay between charge density waves (CDW) and magnetism in these compounds. The negative magnetoresistance in NdNiC2 is discussed in terms of the partial destruction of charge density waves and an irreversible phase transition stabilized by the field-induced ferromagnetic transformation is reported. For PrNiC2 we demonstrate that the magnetic field initially weakens the CDW state, due to the Zeeman splitting of conduction bands. However, the Fermi surface nesting is enhanced at a temperature related to the magnetic anomaly.

  11. 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.

  12. Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.

    PubMed

    Ambrosetti, Alberto; Ferri, Nicola; DiStasio, Robert A; Tkatchenko, Alexandre

    2016-03-11

    Recent experiments on noncovalent interactions at the nanoscale have challenged the basic assumptions of commonly used particle- or fragment-based models for describing van der Waals (vdW) or dispersion forces. We demonstrate that a qualitatively correct description of the vdW interactions between polarizable nanostructures over a wide range of finite distances can only be attained by accounting for the wavelike nature of charge density fluctuations. By considering a diverse set of materials and biological systems with markedly different dimensionalities, topologies, and polarizabilities, we find a visible enhancement in the nonlocality of the charge density response in the range of 10 to 20 nanometers. These collective wavelike fluctuations are responsible for the emergence of nontrivial modifications of the power laws that govern noncovalent interactions at the nanoscale. Copyright © 2016, American Association for the Advancement of Science.

  13. Measurements of Ionospheric Density, Temperature, and Spacecraft Charging in a Space Weather Constellation

    NASA Astrophysics Data System (ADS)

    Balthazor, R. L.; McHarg, M. G.; Wilson, G.

    2016-12-01

    The Integrated Miniaturized Electrostatic Analyzer (IMESA) is a space weather sensor developed by the United States Air Force Academy and integrated and flown by the DoD's Space Test Program. IMESA records plasma spectrograms from which can be derived plasma density, temperature, and spacecraft frame charging. Results from IMESA currently orbiting on STPSat-3 are presented, showing frame charging effects dependent on a complex function of the number of solar panel cell strings switched in, solar panel current, and plasma density. IMESA will fly on four more satellites launching in the next two calendar years, enabling an undergraduate DoD space weather constellation in Low Earth Orbit that has the ability to significantly improve space weather forecasting capabilities using assimilative forecast models.

  14. Poly(ethylene glycol)-block-cationic polylactide nanocomplexes of differing charge density for gene delivery.

    PubMed

    Chen, Chih-Kuang; Jones, Charles H; Mistriotis, Panagiotis; Yu, Yun; Ma, Xiaoni; Ravikrishnan, Anitha; Jiang, Ming; Andreadis, Stelios T; Pfeifer, Blaine A; Cheng, Chong

    2013-12-01

    Representing a new type of biodegradable cationic block copolymer, well-defined poly(ethylene glycol)-block-cationic polylactides (PEG-b-CPLAs) with tertiary amine-based cationic groups were synthesized by thiol-ene functionalization of an allyl-functionalized diblock precursor. Subsequently the application of PEG-b-CPLAs as biodegradable vectors for the delivery of plasmid DNAs (pDNAs) was investigated. Via the formation of PEG-b-CPLA:pDNA nanocomplexes by spontaneous electrostatic interaction, pDNAs encoding luciferase or enhanced green fluorescent protein were successfully delivered to four physiologically distinct cell lines (including macrophage, fibroblast, epithelial, and stem cell). Formulated nanocomplexes demonstrated high levels of transfection with low levels of cytotoxicity and hemolysis when compared to a positive control. Biophysical characterization of charge densities of nanocomplexes at various polymer:pDNA weight ratios revealed a positive correlation between surface charge and gene delivery. Nanocomplexes with high surface charge densities were utilized in an in vitro serum gene delivery inhibition assay, and effective gene delivery was observed despite high levels of serum. Overall, these results help to elucidate the influence of charge, size, and PEGylation of nanocomplexes upon the delivery of nucleic acids in physiologically relevant conditions. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Structural Distortions and Charge Density Waves in Iodine Chains Encapsulated inside Carbon Nanotubes.

    PubMed

    Komsa, Hannu-Pekka; Senga, Ryosuke; Suenaga, Kazutomo; Krasheninnikov, Arkady V

    2017-06-14

    Atomic chains are perfect systems for getting fundamental insights into the electron dynamics and coupling between the electronic and ionic degrees of freedom in one-dimensional metals. Depending on the band filling, they can exhibit Peierls instabilities (or charge density waves), where equally spaced chain of atoms with partially filled band is inherently unstable, exhibiting spontaneous distortion of the lattice that further leads to metal-insulator transition in the system. Here, using high-resolution scanning transmission electron microscopy, we directly image the atomic structures of a chain of iodine atoms confined inside carbon nanotubes. In addition to long equidistant chains, the ones consisting of iodine dimers and trimers were also observed, as well as transitions between them. First-principles calculations reproduce the experimentally observed bond lengths and lattice constants, showing that the ionic movement is largely unconstrained in the longitudinal direction, while naturally confined by the nanotube in the lateral directions. Moreover, the trimerized chain bears the hallmarks of a charge density wave. The transition is driven by changes in the charge transfer between the chain and the nanotube and is enabled by the charge compensation and additional screening provided by the nanotube.

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

    PubMed

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

    2017-06-29

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

  17. 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.

  18. Predicting Chemical Reactivity from the Charge Density through Gradient Bundle Analysis: Moving beyond Fukui Functions.

    PubMed

    Morgenstern, Amanda; Wilson, Timothy R; Eberhart, M E

    2017-06-08

    Predicting chemical reactivity is a major goal of chemistry. Toward this end, atom condensed Fukui functions of conceptual density functional theory have been used to predict which atom is most likely to undergo electrophilic or nucleophilic attack, providing regioselectivity information. We show that the most probable regions for electrophilic attack within each atom can be predicted through analysis of gradient bundle volumes, a property that depends only on the charge density of the neutral molecules. We also introduce gradient bundle condensed Fukui functions to compare the stereoselectivity information obtained from gradient bundle volume analysis. We demonstrate this method using the test set of molecular fluorine, oxygen, nitrogen, carbon monoxide, and hydrogen cyanide.

  19. 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.

  20. 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.

  1. 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.

  2. Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

    PubMed Central

    Isegawa, Miho; Gao, Jiali; Truhlar, Donald G.

    2011-01-01

    Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi–Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi–Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. PMID:21895159

  3. Current-voltage characteristics influenced by the nanochannel diameter and surface charge density in a fluidic field-effect-transistor.

    PubMed

    Singh, Kunwar Pal; Guo, Chunlei

    2017-06-21

    The nanochannel diameter and surface charge density have a significant impact on current-voltage characteristics in a nanofluidic transistor. We have simulated the effect of the channel diameter and surface charge density on current-voltage characteristics of a fluidic nanochannel with positive surface charge on its walls and a gate electrode on its surface. Anion depletion/enrichment leads to a decrease/increase in ion current with gate potential. The ion current tends to increase linearly with gate potential for narrow channels at high surface charge densities and narrow channels are more effective to control the ion current at high surface charge densities. The current-voltage characteristics are highly nonlinear for wide channels at low surface charge densities and they show different regions of current change with gate potential. The ion current decreases with gate potential after attaining a peak value for wide channels at low values of surface charge densities. At low surface charge densities, the ion current can be controlled by a narrow range of gate potentials for wide channels. The current change with source drain voltage shows ohmic, limiting and overlimiting regions.

  4. Dimensional Crossover of Charge-Density Wave Correlations in the Cuprates

    NASA Astrophysics Data System (ADS)

    Caplan, Yosef; Orgad, Dror

    2017-09-01

    Short-range charge-density wave correlations are ubiquitous in underdoped cuprates. They are largely confined to the copper-oxygen planes and typically oscillate out of phase from one unit cell to the next in the c direction. Recently, it was found that a considerably longer-range charge-density wave order develops in YBa2 Cu3 O6 +x above a sharply defined crossover magnetic field. This order is more three-dimensional and is in-phase along the c axis. Here, we show that such behavior is a consequence of the conflicting ordering tendencies induced by the disorder potential and the Coulomb interaction, where the magnetic field acts to tip the scales from the former to the latter. We base our conclusion on analytic large-N analysis and Monte Carlo simulations of a nonlinear sigma model of competing superconducting and charge-density wave orders. Our results are in agreement with the observed phenomenology in the cuprates, and we discuss their implications to other members of this family, which have not been measured yet at high magnetic fields.

  5. 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.

  6. 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.

  7. 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. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. 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)

  9. 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)

  10. Determination of Electronic Temperature and Density in Narrow Line Regions

    NASA Astrophysics Data System (ADS)

    Quintero, S.; Higuera-G., Mario A.

    2017-07-01

    We use observations of forbidden emission lines: [SII], [OII], N[II] and [OIII] from a sample of objects located in the Sloan Digital Sky Survey (SDSS) and determined the electronic temperature and densities.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. Charged particle pseudorapidity density near mid-rapidity in ultrarelativistic gold + gold collisions at RHIC

    NASA Astrophysics Data System (ADS)

    Reuter, Michael Anthony

    The Relativistic Heavy Ion Collider (RHIC) provides access to the highest center-of-mass energies achieved in the field of relativistic heavy-ion physics. During the year 2000, RHIC produced Au+Au collisions at sNN = 56 and 130 GeV. In 2001, Au+Au collisions at the design energy of sNN = 200 GeV were achieved. These unprecedented energies allow for the continued search for a state of deconfined hadronic matter produced in the collisions. Part of that search will be to measure global event characteristics of the collisions. Global event characterization is an important task which provides a baseline for understanding the overall physics governing this new collision environment. One topic of global event characterization is the energy density present in the collision region, especially near mid-rapidity. The energy density is proportional to the observed particle production. The PHOBOS detector is designed to provide measurements of global event characteristics in ultrarelativistic heavy-ion collisions including charged particle production. This thesis explores the charged particle production (dN ch/dη) in Au+Au collisions for the previously mentioned energies at RHIC averaged over |η| < 1. The PHOBOS Vertex detector was used to obtain the measurement of charged particle production through the use of tracklets. The conversion of hits in the Vertex detector to tracklets to dNch/dη will be discussed. The dependence of the measured charged particle production on energy and collision geometry will be detailed. Relations to particle production results from the AGS, the SPS and high-energy physics experiments will also be presented. Comparison to model predictions and post-dictions of the charged particle production will also be discussed.

  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. XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment.

    PubMed

    Wenger, Emmanuel; Dahaoui, Slimane; Alle, Paul; Parois, Pascal; Palin, Cyril; Lecomte, Claude; Schaniel, Dominik

    2014-10-01

    The new generation of X-ray detectors, the hybrid pixel area detectors or `pixel detectors', is based on direct detection and single-photon counting processes. A large linearity range, high dynamic and extremely low noise leading to an unprecedented high signal-to-noise ratio, fast readout time (high frame rates) and an electronic shutter are among their intrinsic characteristics which render them very attractive. First used on synchrotron beamlines, these detectors are also promising in the laboratory, in particular for pump-probe or quasi-static experiments and accurate electron density measurements, as explained in this paper. An original laboratory diffractometer made from a Nonius Mach3 goniometer equipped with an Incoatec Mo microsource and an XPAD pixel area detector has been developed at the CRM2 laboratory. Mo Kα accurate charge density quality data up to 1.21 Å(-1) resolution have been collected on a sodium nitroprusside crystal using this home-made diffractometer. Data quality for charge density analysis based on multipolar modelling are discussed in this paper. Deformation electron densities are compared to those already published (based on data collected with CCD APEXII and CAD4 diffractometers).

  18. Relative charge density model on chitosan-fucoidan electrostatic interaction: qualitative approach with element analysis.

    PubMed

    Lee, Eun Ju; Lim, Kwang-Hee

    2015-02-01

    This paper proposes a relative charge density model of prepared chitosan-fucoidan nanoparticles (CFNs) to provide insight into an analysis of the ionic interactions in terms of polyelectrolyte complexes. Using the relative charge density model, the extent of the ionic interactions is predicted in terms of the pH (2 through 6) and used fucoidan to chitosan mass ratio (FCMR) (1:0.05 through 1:1), through which the formation of CFNs can be controlled to be ranked qualitatively according to size and stability. It was confirmed by the measurements of their zeta potentials and sizes and by the analysis of their decay with time. Moreover, the relative charge density model was validated to predict the isoelectric condition of a polyelectrolyte complexed suspension of CFNs. Elemental analysis with a proper mass-conversion showed that the ratio of the stoichiometric coefficients of sulfate groups to amino groups in CFNs formed were almost consistent to that of the sulfate groups to amino groups in a chitosan solution mixed with a fucoidan solution prior to the occurrence of polyelectrolyte complexation. In a pH 2-environment, there were locally intensive electrostatic interactions with a low yield to form sulfate group-rich CFNs. In contrast, in a pH 6-environment, extensive electrostatic interactions occurred to form sulfate group-poor CFNs with a high yield. In addition to the chitosan-amide groups, the separate yield-distribution of loaded chitosan indicated the possible involvement of positively charged amino groups in the electrostatic interactions among chitosan molecules. Copyright © 2014 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

  19. 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.

  20. Dynamical Stability Limit for the Charge Density Wave in K_{0.3}MoO_{3}.

    PubMed

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

    2017-03-17

    We study the response of the one-dimensional charge density wave in K_{0.3}MoO_{3} 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. Light-emitting quantum dot transistors: emission at high charge carrier densities.

    PubMed

    Schornbaum, Julia; Zakharko, Yuriy; Held, Martin; Thiemann, Stefan; Gannott, Florentina; Zaumseil, Jana

    2015-03-11

    For the application of colloidal semiconductor quantum dots in optoelectronic devices, for example, solar cells and light-emitting diodes, it is crucial to understand and control their charge transport and recombination dynamics at high carrier densities. Both can be studied in ambipolar, light-emitting field-effect transistors (LEFETs). Here, we report the first quantum dot light-emitting transistor. Electrolyte-gated PbS quantum dot LEFETs exhibit near-infrared electroluminescence from a confined region within the channel, which proves true ambipolar transport in ligand-exchanged quantum dot solids. Unexpectedly, the external quantum efficiencies improve significantly with current density. This effect correlates with the unusual increase of photoluminescence quantum yield and longer average lifetimes at higher electron and hole concentrations in PbS quantum dot thin films. We attribute the initially low emission efficiencies to nonradiative losses through trap states. At higher carrier densities, these trap states are deactivated and emission is dominated by trions.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

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

    SciTech Connect

    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

    2016-04-18

    Here, We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe 2. Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe 2 and MoS 2. 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.

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

    DOE PAGES

    Barja, Sara; Wickenburg, Sebastian; Liu, Zhen-Fei; ...

    2016-04-18

    Here, We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe 2. Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe 2 and MoS 2. 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 ofmore » 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.« less

  15. 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.

  16. Effective thermal conductivity determination for low-density insulating materials

    NASA Technical Reports Server (NTRS)

    Williams, S. D.; Curry, D. M.

    1978-01-01

    That nonlinear least squares can be used to determine effective thermal conductivity was demonstrated, and a method for assessing the relative error associated with these predicted values was provided. The differences between dynamic and static determination of effective thermal conductivity of low-density materials that transfer heat by a combination of conduction, convection, and radiation were discussed.

  17. Evidence of the charge-density wave state in polypyrrole nanotubes

    SciTech Connect

    Sarma, Abhisakh; Sanyal, Milan K.; Littlewood, Peter B.

    2015-04-13

    Here, we present a detailed investigation of the low-frequency dielectric and conductivity properties of conducting polymer nanowires. Our results, obtained by connecting ~107 nanowires in parallel, show that these polypyrrole nanowires behave like conventional charge-density wave (CDW) materials, in their nonlinear and dynamic response, together with scaling of relaxation time and conductivity. The observed Arrhenius law for both these quantities gives a CDW gap of 3.5 meV in the regime of temperature (~40 K) in which the CDW state survives. We find good agreement with a theory of weakly pinned CDW, screened by thermally excited carriers across the CDW gap. The identification of polymer nanowires as CDW provides us a model system to investigate charge ordering owing to electrostatic interaction, relevant to a variety of systems from dusty plasma to molecular biology.

  18. Charge-density distribution in potassium dihydrogen phosphoglycolate--a comparison of phosphate and phosphonate groups.

    PubMed

    Mermer, Adrian; Starynowicz, Przemysław

    2012-12-01

    Analysis of the experimental and theoretical charge-density distribution in potassium dihydrogen phosphoglycolate has been performed. The P-O bonds in the phosphate group are more polarized and the P atom is more positively charged than in phosphonate groups. The P-O bonds belong to a transit closed-shell (or polar covalent) class, while the ester C-O bond is a covalent (or shared-shell) bond. The coordination of potassium exerts a small effect on the phosphate group, whereas more pronounced changes, e.g. concerning the ellipticities of the C-O bonds, may be observed. The profiles of Laplacians and ellipticities give more insight in the polarization of the bonds.

  19. Evidence of the charge-density wave state in polypyrrole nanotubes

    DOE PAGES

    Sarma, Abhisakh; Sanyal, Milan K.; Littlewood, Peter B.

    2015-04-13

    Here, we present a detailed investigation of the low-frequency dielectric and conductivity properties of conducting polymer nanowires. Our results, obtained by connecting ~107 nanowires in parallel, show that these polypyrrole nanowires behave like conventional charge-density wave (CDW) materials, in their nonlinear and dynamic response, together with scaling of relaxation time and conductivity. The observed Arrhenius law for both these quantities gives a CDW gap of 3.5 meV in the regime of temperature (~40 K) in which the CDW state survives. We find good agreement with a theory of weakly pinned CDW, screened by thermally excited carriers across the CDW gap.more » The identification of polymer nanowires as CDW provides us a model system to investigate charge ordering owing to electrostatic interaction, relevant to a variety of systems from dusty plasma to molecular biology.« less

  20. 42 CFR 405.501 - Determination of reasonable charges.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... customary and prevailing charge screens in effect when the service was furnished. (Also see §§ 415.55... than 12 months before the beginning of the fee screen year (January 1 through December 30) in which a request for payment is made, payment is based on the customary and prevailing charge screens in effect for...

  1. 42 CFR 405.501 - Determination of reasonable charges.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... customary and prevailing charge screens in effect when the service was furnished. (Also see §§ 415.55... than 12 months before the beginning of the fee screen year (January 1 through December 30) in which a request for payment is made, payment is based on the customary and prevailing charge screens in effect for...

  2. 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.

  3. 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.

  4. The effect of dimensionality on the charge-density-wave phase in layered dichalcogenides

    NASA Astrophysics Data System (ADS)

    Wickramaratne, Darshana; Goli, Pradyumna; Balandin, Alexander; Lake, Roger

    2013-03-01

    Transition-metal dichalcogenides exhibit a variety of conducting phases, which includes a charge-density wave state (CDW). Exfoliation of these layered materials allows the effect of dimensionality on the CDW state to be studied. CDW collective states are currently being considered as an alternative state variable for information processing. 2H-TaSe2 and 1T-TiSe2 are examples of layered transition metal dichalcogenides that undergo a CDW transition. Our recent experiments demonstrated an increase in the CDW transition temperature of TiSe2 with a decrease in film thickness. This increase in temperature was attributed to the negative coefficient of the CDW transition temperature-pressure relationship. Here we present a density-functional theory investigation of the CDW instability in bulk, single and few-layer 1T-TiSe2 and other layered dichalcogenide materials. The effect of the film thickness on the atomic structure, electronic structure, electron-phonon coupling and the CDW transition temperature will be discussed for each material. NSF and SRC-NRI project 2204.001:Charge-Density-Wave Computational Fabric (NSF-1124733)

  5. Space Charge Neutralization of DEMO Relevant Negative Ion Beams at Low Gas Density

    SciTech Connect

    Surrey, Elizabeth; Porton, Michael

    2011-09-26

    The application of neutral beams to future power plant devices (DEMO) is dependent on achieving significantly improved electrical efficiency and the most promising route to achieving this is by implementing a photoneutralizer in place of the traditional gas neutralizer. A corollary of this innovation would be a significant reduction in the background gas density through which the beam is transported between the accelerator and the neutralizer. This background gas is responsible for the space charge neutralization of the beam, enabling distances of several metres to be traversed without significant beam expansion. This work investigates the sensitivity of a D{sup -} beam to reduced levels of space charge compensation for energies from 100 keV to 1.5 MeV, representative of a scaled prototype experiment, commissioning and full energy operation. A beam transport code, following the evolution of the phase space ellipse, is employed to investigate the effect of space charge on the beam optics. This shows that the higher energy beams are insensitive to large degrees of under compensation, unlike the lower energies. The probable degree of compensation at low gas density is then investigated through a simple, two component beam-plasma model that allows the potential to be negative. The degree of under-compensation is dependent on the positive plasma ion energy, one source of which is dissociation of the gas by the beam. The subsequent space charge state of the beam is shown to depend upon the relative times for equilibration of the dissociation energy and ionization by the beam ions.

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

    PubMed

    Samba, R; Herrmann, T; Zeck, G

    2015-02-01

    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. 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. 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. 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.

  7. 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.

  8. Advances in understanding of chemical bonding: inputs from experimental and theoretical charge density analysis.

    PubMed

    Chopra, Deepak

    2012-10-11

    The development of charge density analysis has undergone a major renaissance in the last two decades. In recent years, the characterization of bonding features associated with atoms in molecules and in crystals has been explored using high-resolution X-ray diffraction data (laboratory or synchrotron) complemented by high level ab initio theoretical calculations. The extraction of one electron topological properties, namely, electrostatic charges, dipole moment and higher moments, electrostatic potential, electric field gradients, in addition to evaluation of the local kinetic and potential energy densities, have contributed toward an understanding of the electron density distributions in molecular solids. New topological descriptors, namely, the source function (SF) and electron localization function (ELF) provide additional information as regards characterization of the topology of the electron density. In addition, delocalization indices have also been developed to account for bonding features pertinent to M-M bonds. The evaluation of these properties have contributed significantly toward the understanding of intra- and intermolecular bonding features in organic, inorganic, and biomolecules in the crystalline phase, with concomitant applications in the understanding of chemical reactivity and material/biological properties. In recent years, the focus has strongly shifted toward the understanding of structure-property relationships in organometallic complexes containing labile M-C bonds in the crystal structure with subsequent implications in catalysis. This perspective aims to highlight the major developments in electron density measurements in the past few years and provides pointers directed toward the potential use of this technique in future applications for an improved understanding of chemical bonding in systems that have been unexplored.

  9. 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.

  10. Three-dimensional biofilm properties on dental bonding agent with varying quaternary ammonium charge densities.

    PubMed

    Zhou, Han; Liu, Huaibing; Weir, Michael D; Reynolds, Mark A; Zhang, Ke; Xu, Hockin H K

    2016-10-01

    Tooth-restoration interfaces are the weak link with secondary caries causing restoration failure. The objectives of this study were to develop an antimicrobial bonding agent with dimethylaminododecyl methacrylate (DMAHDM), and investigate the effects of quaternary amine charge density on three-dimensional (3D) biofilms on dental resin for the first time. DMAHDM was synthesized and incorporated into Scotchbond Multi-Purpose bonding agent at mass fractions of 0% (control), 2.5%, 5%, 7.5% and 10%. Streptococcus mutans bacteria were inoculated on the polymerized resin and cultured for two days to form biofilms. Confocal laser scanning microscopy was used to measure biofilm thickness, live and dead biofilm volumes, and live bacteria percentage in 3D biofilm vs. distance from resin surface. Charge density of the resin had a significant effect on the antibacterial efficacy (p<0.05). Biofilms on control resin had the greatest thicknesses. Biofilm thickness and live biofilm volume decreased with increasing surface charge density (p<0.05). There were significant variations in bacterial viability along the 3D biofilm thickness (p<0.05). At 2.5% and 5% DMAHDM, the bacterial inhibition was the greatest on or near the resin surface, and the killing effect decreased away from the resin surface. At 10% DMAHDM, the entire 3D biofilm was dead and the percentage of live bacteria was nearly 0% throughout the biofilm thickness. Adding new antibacterial monomer DMAHDM into dental bonding agent yielded a strong antimicrobial activity, substantially decreasing the 3D biofilm thickness, live biofilm volume, and percentage of live bacteria on cross-sections through the biofilm thickness. Novel DMAHDM-containing bonding agent with capability of inhibiting 3D biofilms is promising for a wide range of dental restorative and preventive applications to inhibit biofilms at the tooth-restoration margins and prevent secondary caries. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. Stationary Josephson current as a tool to detect charge density waves in high-Tc oxides

    NASA Astrophysics Data System (ADS)

    Gabovich, Alexander M.; Voitenko, Alexander I.; Li, Mai Suan; Szymczak, Henryk

    2015-09-01

    Nonmonotonic and even sign-changing dependences on the temperature and the doping level were predicted for the stationary Josephson tunnel current Ic between superconductors with d-wave order parameter symmetry and partial gapping by charge density waves (CDWs). The junction electrodes were considered in the framework of the two-dimensional electron spectrum appropriate to high-Tc cuprates. The non-trivial behavior can be observed for certain relative electrode orientations. Hence, Ic -measurements in wide ranges of doping and temperature may serve as an indicator of CDW existence.

  18. Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory

    NASA Astrophysics Data System (ADS)

    Armiento, R.; Kümmel, S.

    2013-07-01

    We derive an exchange energy functional of generalized gradient form with a corresponding potential that changes discontinuously at integer particle numbers. The functional is semilocal, yet incorporates key features that are connected to the derivative discontinuity of Kohn-Sham density-functional theory. We validate our construction for several paradigm systems and explain how it addresses central well-known deficiencies of antecedent semilocal methods, i.e., the description of charge transfer, properly localized orbitals, and band gaps. We find, e.g., an improved shell structure for atoms, eigenvalues that more closely correspond to ionization energies, and an improved description of band structure where localized states are lowered in energy.

  19. 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.

  20. 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.

  1. 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.

  2. Pressure Dependence of the Charge-Density-Wave Gap in Rare-Earth Tri-Tellurides

    SciTech Connect

    Sacchetti, A.; Arcangeletti, E.; Perucchi, A.; Baldassarre, L.; Postorino, P.; Lupi, S.; Ru, N.; Fisher, I.R.; Degiorgi, L.; /Zurich, ETH

    2009-12-14

    We investigate the pressure dependence of the optical properties of CeTe{sub 3}, which exhibits an incommensurate charge-density-wave (CDW) state already at 300 K. Our data are collected in the mid-infrared spectral range at room temperature and at pressures between 0 and 9 GPa. The energy for the single particle excitation across the CDW gap decreases upon increasing the applied pressure, similarly to the chemical pressure by rare-earth substitution. The broadening of the bands upon lattice compression removes the perfect nesting condition of the Fermi surface and therefore diminishes the impact of the CDW transition on the electronic properties of RTe{sub 3}.

  3. Optical properties of the Ce and La ditelluride charge density wave compounds

    SciTech Connect

    Lavagnini, M.; Sacchetti, A.; Degiorgi, L.; Shin, K.Y.; Fisher, I.R.; /Stanford U., Geballe Lab. /Stanford U., Appl. Phys. Dept.

    2010-02-15

    The La and Ce di-tellurides LaTe{sub 2} and CeTe{sub 2} are deep in the charge-density-wave (CDW) ground state even at 300 K. We have collected their electrodynamic response over a broad spectral range from the far infrared up to the ultraviolet. We establish the energy scale of the single particle excitation across the CDW gap. Moreover, we find that the CDW collective state gaps a very large portion of the Fermi surface. Similarly to the related rare earth tri-tellurides, we envisage that interactions and Umklapp processes play a role in the onset of the CDW broken symmetry ground state.

  4. 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.

  5. 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.

  6. 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

  7. Coexistence of charge density wave and antiferromagnetism in Er2Ir3Si3

    NASA Astrophysics Data System (ADS)

    Padam, R.; Thamizhavel, A.; Ravi, S.; Ramakrishnan, S.; Pal, D.

    2012-06-01

    We report here the structural and electrical transport properties of the polycrystalline Er2Ir3Si5 sample, which crystallizes in the orthorhombic U2Co3Si5 type structure. We demonstrate the sample undergoes a Charge Density Wave (CDW) transition at 150 K, as seen earlier in the case for isostructural Lu2Ir3Si5 sample where CDW transition coexisted with superconductivity at low temperatures. We also find that Er2Ir3Si5 undergoes magnetic transition at 2.1 K.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Observation of a Charge Density Wave Incommensuration Near the Superconducting Dome in CuxTiSe2

    DOE PAGES

    Kogar, A.; de la Pena, G. A.; Lee, Sangjun; ...

    2017-01-11

    X-ray diffraction was employed to study the evolution of the charge density wave (CDW) in CuxTiSe2 as a function of copper intercalation in order to clarify the relationship between the CDW and superconductivity. In this paper, 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 =more » 0.091(6) , the highest copper concentration examined in this study. Lastly, the phase diagram established in this work suggests that charge density wave incommensuration may play a role in the formation of the superconducting state.« less

  15. 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.

  16. 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.

  17. 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.

  18. Emergence of Fermi pockets in a new excitonic charge-density-wave melted superconductor.

    PubMed

    Qian, D; Hsieh, D; Wray, L; Morosan, E; Wang, N L; Xia, Y; Cava, R J; Hasan, M Z

    2007-03-16

    A superconducting state (T(c) approximately 4.2 K) has very recently been observed upon successful doping of the charge-density-wave (CDW) ordered triangular lattice TiSe(2), with copper. Using state-of-the-art photoemission spectroscopy we identify, for the first time, momentum-space locations of doped electrons that form the Fermi sea of the superconductor. With doping, we find that kinematic nesting volume increases, whereas coherence of the CDW collective order sharply drops. In superconducting doping, as chemical potential rises, we observe the emergence of a large density of states in the form of a narrow electron pocket near the L point of the Brillouin zone with d-like character. The k-space spectral evolution directly demonstrates, for the first time, that the CDW order parameter microscopically competes with superconductivity in the same band.

  19. Electronic Structure and Charge-Density Wave Instabilities in Monolayers of Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Darancet, Pierre; Millis, Andrew J.; Marianetti, Chris A.

    2013-03-01

    Transition metal dichalcogenides (TMDC) are layered materials displaying a variety of charge-density wave (CDW) instabilities and complex phase diagrams for group IV & V transition metals. Recent progress in mechanical exfoliation and device fabrication now allow for electrical characterization and gating of individual, 3-atom thick layers of TMDCs, providing new probes of the complex many-body interactions arising in these compounds. In this talk, I will present our investigations using density functional and dynamical mean-field theory regarding the electronic structure and electronic correlations arising in distorted monolayers, bilayers, and trilayers of octahedral group V TMDCs. We will examine the importance of doping, crystal fields, and many-body interactions, and their influence on the transport and optical properties of these materials upon distortion. Computational resources provided by New York Center for Computational Sciences at SBU/BNL supported by the U.S. DOE under Contract No. DE-AC02-98CH10886

  20. Dimensional Crossover in a Charge Density Wave Material Probed by Angle-Resolved Photoemission Spectroscopy

    NASA Astrophysics Data System (ADS)

    Nicholson, C. W.; Berthod, C.; Puppin, M.; Berger, H.; Wolf, M.; Hoesch, M.; Monney, C.

    2017-05-01

    High-resolution angle-resolved photoemission spectroscopy data reveal evidence of a crossover from one-dimensional (1D) to three-dimensional (3D) behavior in the prototypical charge density wave (CDW) material NbSe3 . In the low-temperature 3D regime, gaps in the electronic structure are observed due to two incommensurate CDWs, in agreement with x-ray diffraction and electronic-structure calculations. At higher temperatures we observe a spectral weight depletion that approaches the power-law behavior expected in one dimension. From the warping of the quasi-1D Fermi surface at low temperatures, we extract the energy scale of the dimensional crossover. This is corroborated by a detailed analysis of the density of states, which reveals a change in dimensional behavior dependent on binding energy. Our results offer an important insight into the dimensionality of excitations in quasi-1D materials.

  1. Evolution of the charge density wave order on the two-dimensional hexagonal lattice

    NASA Astrophysics Data System (ADS)

    Litak, Grzegorz; Wysokiński, Karol Izydor

    2017-10-01

    Experimental data on the monolayer niobium diselenide show that the single band crosses the Fermi energy. This is in striking contrast to the bulk systems in which at least three bands contribute to the Fermi surface of the material. Together with the fact that the charge density wave (CDW) transition temperature Tc of a bulk system and of a single layer are the same one concludes that it should allow description of the two dimensional system by a single band in the tight-binding approximation. We analyse the development of CDW order of triangular symmetry in two-dimensional lattice of hexagonal symmetry. We assume the existence of four sublattices and calculate the resulting density of states and the formation of CDW gap for systems with varying carrier concentration. The mechanism of CDW instability, most probably related to the strong electron-phonon coupling in the material, is modeled by the local attractive interaction U of the same strength on all sites.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones

    NASA Astrophysics Data System (ADS)

    Sancho-García, J. C.

    2012-05-01

    A set of N-heteroquinones, deriving from oligoacenes, have been recently proposed as n-type organic semiconductors with high electron mobilities in thin-film transistors. Generally speaking, this class of compounds self-assembles in neighboring π-stacks linked by weak hydrogen bonds. We aim at theoretically characterizing here the sequential charge transport (hopping) process expected to take place across these arrays of molecules. To do so, we need to accurately address the preferred packing of these materials simultaneously to single-molecule properties related to charge-transfer events, carefully employing dispersion-corrected density functional theory methods to accurately extract the key molecular parameters governing this phenomenon at the nanoscale. This study confirms the great deal of interest around these compounds, since controlled functionalization of model molecules (i.e., pentacene) allows to efficiently tune the corresponding charge mobilities, and the capacity of modern quantum-chemical methods to predict it after rationalizing the underlying structure-property relationships.

  11. 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.

  12. 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.

  13. 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.

  14. Electron Charge Density Study of (Na1-xKx)NbO3 in Cubic Structure

    NASA Astrophysics Data System (ADS)

    Moriyoshi, Chikako; Kato, Jun-ichi; Terado, Yoshihiro; Wada, Satoshi; Takata, Masaki; Kuroiwa, Yoshihiro

    2008-09-01

    The electron charge density study by synchrotron-radiation powder diffraction has been performed for the cubic structure of (Na1-xKx)NbO3 (NKN: 0≤x≤1) at 1000 K to investigate the atomic substitution effect on chemical bonding. Our precise analysis using the maximum entropy method (MEM)/Rietveld method demonstrates that the covalent bonding is formed on the Nb-O bond whereas the Na/K atoms are ionic in the entire composition range. The thermal motion of the Na ion in NaNbO3 is fairly larger than that of the K ion in KNbO3. The charge density distributions around the O atoms in NaNbO3 are extended in the directions perpendicular to the Nb-O bond, which can be related to the rotational mode of the Nb-O6 octahedron driving the antiferroic phase transition. No such anisotropy is clearly observed in KNbO3 around the O atoms. These behaviors are closely related to the change in the tolerance of the perovskite structure caused by the atomic substitution.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. Determining particle density using known material Hugeniot curves

    NASA Technical Reports Server (NTRS)

    Dibattista, J. D. (Inventor)

    1974-01-01

    A method is detailed to determine the density of particles wherein the closing velocity is known between the impacting particles and a plate of known material. Either the shock wave velocity or the material velocity produced in the plate upon impact by an unknown material particle is determined and compared with the corresponding shock wave or material velocity that would by produced by different known material particles having the same closing velocity upon impact with the plate. The unknown material particle density is derived by obtaining a coincidence of the shock wave velocity or material velocity conditions initially produced upon impact between the known material plate and one of the different material particles and from the fact that shock wave velocity and material velocity are ordered on the impacting particle material density alone.

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. Molecular Packing Determines Charge Separation in a Liquid Crystalline Bisthiophene-Perylene Diimide Donor-Acceptor Material.

    PubMed

    Polkehn, Matthias; Tamura, Hiroyuki; Eisenbrandt, Pierre; Haacke, Stefan; Méry, Stéphane; Burghardt, Irene

    2016-04-07

    Combined electronic structure and quantum dynamical calculations are employed to investigate charge separation in a novel class of covalently bound bisthiophene-perylene diimide type donor-acceptor (DA) co-oligomer aggregates. In an earlier spectroscopic study of this DA system in a smectic liquid crystalline (LC) film, efficient and ultrafast (subpicosecond) initial charge separation was found to be followed by rapid recombination. By comparison, the same DA system in solution exhibits ultrafast resonant energy transfer followed by slower (picosecond scale) charge separation. The present first-principles study explains these contrasting observations, highlighting the role of an efficient intermolecular charge-transfer pathway that results from the molecular packing in the LC phase. Despite the efficiency of this primary charge-transfer step, long-range charge separation is impeded by a comparatively high Coulomb barrier in conjunction with small electron- and hole-transfer integrals. Quantum dynamical calculations are carried out for a fragment-based model Hamiltonian, parametrized by ab initio second-order Algebraic Diagrammatic Construction (ADC(2)) and Time-Dependent Density Functional Theory (TDDFT) electronic structure calculations. Simulations of coherent vibronic quantum dynamics for up to 156 electronic states and 48 modes are performed using the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method. Excellent agreement with experimentally determined charge separation time scales is obtained, and the spatially coherent nature of the dynamics is analyzed.

  9. 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.

  10. 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)).

  11. 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.

  12. 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.

  13. 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.

  14. Experimental charge-density studies: data reduction and model quality: the more the better?

    PubMed

    Herbst-Irmer, Regine; Stalke, Dietmar

    2017-08-01

    In this review, recent developments concerning data and model quality in experimental charge-density investigations from a personal view-point are described. Data quality is not only achieved by the high resolution, high I/σ(I) values, low merging R values and high multiplicity. The quality of the innermost reflections especially is crucial for mapping the density distribution of the outermost valence electrons and can be monitored by (I/σ)(asymptotic). New detector technologies seem to be promising improvements. Empirical corrections to correct for low-energy contamination of mirror-focused X-ray data and for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering are described. Shashlik-like residual density patterns can indicate the need for an anharmonic description of the thermal motion of individual atoms. The physical reliability of the derived model must be thoroughly analysed. The derived probability density functions for the mean-squared atomic vibrational displacements especially should have only small negative values. The treatment of H atoms has been improved by methods to estimate anisotropic thermal motion. For very high resolution data, the polarization of the core density cannot be neglected. Several tools to detect systematic errors are described. A validation tool is presented that easily detects when the refinement of additional parameters yields a real improvement in the model or simply overfits the given data. In all investigated structures, it is proved that the multipole parameters of atoms with a comparable chemical environment should be constrained to be identical. The use of restraints could be a promising alternative.

  15. Effects of ligand density on hydrophobic charge induction chromatography: molecular dynamics simulation.

    PubMed

    Zhang, Lin; Zhao, Guofeng; Sun, Yan

    2010-02-18

    High ligand density is usually required in hydrophobic charge induction chromatography (HCIC) for high adsorption capacity. However, it is not clear to what extent the ligand density alters the adsorption and desorption behaviors, or if this leads to the protein conformational transition within adsorbent pores. In the present study, molecular dynamics simulation is performed to examine the effects of ligand density in HCIC using a 46-bead beta-barrel coarse-grained model protein and a coarse-grained adsorbent pore model established in our earlier work. Four ligand densities (1.474, 1.769, 2.212, and 2.949 micromol/m(2)) are simulated at 298.15 K. The simulations indicate that both the capacity and irreversibility of adsorption increase with ligand density. However, it is found that the fastest adsorption occurs at a ligand density of 2.212 micromol/m(2) rather than at the highest density studied. Analyses of adsorption trajectories, protein-ligand interaction energy, and the free energy map indicate that there is repulsion of protein when unfavorable contacts of the protein and ligands occur. There is an enhanced repulsion at 2.949 micromol/m(2), which increases the energy barrier to the transition region and reduces the opportunities to get stable adsorption, thus leading to the decreased adsorption rate. At 2.212 micromol/m(2), however, the repulsion is mild and the high ligand coverage provides abundant opportunities for the protein to get the fastest adsorption and thus causes the maximum unfolding. In the following simulations, complete and irreversible desorption is observed at all ligand densities, in agreement with the easy pH-induced elution behavior of HCIC observed experimentally. It is found that there is a suitable balance between hydrophobic attraction and electrostatic repulsion at 2.212 micromol/m(2), which leads to the slowest desorption kinetics and causes the maximum unfolding. Moreover, analysis of unfolded protein distribution indicates that

  16. On the Control of the Fixed Charge Densities in Al2O3-Based Silicon Surface Passivation Schemes.

    PubMed

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

    2015-12-30

    A controlled field-effect passivation by a well-defined density of fixed charges is crucial for modern solar cell surface passivation schemes. Al2O3 nanolayers grown by atomic layer deposition contain negative fixed charges. Electrical measurements on slant-etched layers reveal that these charges are located within a 1 nm distance to the interface with the Si substrate. When inserting additional interface layers, the fixed charge density can be continuously adjusted from 3.5 × 10(12) cm(-2) (negative polarity) to 0.0 and up to 4.0 × 10(12) cm(-2) (positive polarity). A HfO2 interface layer of one or more monolayers reduces the negative fixed charges in Al2O3 to zero. The role of HfO2 is described as an inert spacer controlling the distance between Al2O3 and the Si substrate. It is suggested that this spacer alters the nonstoichiometric initial Al2O3 growth regime, which is responsible for the charge formation. On the basis of this charge-free HfO2/Al2O3 stack, negative or positive fixed charges can be formed by introducing additional thin Al2O3 or SiO2 layers between the Si substrate and this HfO2/Al2O3 capping layer. All stacks provide very good passivation of the silicon surface. The measured effective carrier lifetimes are between 1 and 30 ms. This charge control in Al2O3 nanolayers allows the construction of zero-fixed-charge passivation layers as well as layers with tailored fixed charge densities for future solar cell concepts and other field-effect based devices.

  17. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... Materials and Supplies 5.2 PPI, ethical drugs; PPI, surgical appliances and supplies; and CPI-U medical... charge for Part B medical or other health services may be considered to be reasonable if it exceeds the... individual medical item or service may affect the allowance or reduction of an increase in the prevailing...

  18. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... Materials and Supplies 5.2 PPI, ethical drugs; PPI, surgical appliances and supplies; and CPI-U medical... charge for Part B medical or other health services may be considered to be reasonable if it exceeds the... individual medical item or service may affect the allowance or reduction of an increase in the prevailing...

  19. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Materials and Supplies 5.2 PPI, ethical drugs; PPI, surgical appliances and supplies; and CPI-U medical... charge for Part B medical or other health services may be considered to be reasonable if it exceeds the... individual medical item or service may affect the allowance or reduction of an increase in the prevailing...

  20. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... Materials and Supplies 5.2 PPI, ethical drugs; PPI, surgical appliances and supplies; and CPI-U medical... charge for Part B medical or other health services may be considered to be reasonable if it exceeds the... individual medical item or service may affect the allowance or reduction of an increase in the prevailing...

  1. 42 CFR 405.504 - Determining prevailing charges.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... Materials and Supplies 5.2 PPI, ethical drugs; PPI, surgical appliances and supplies; and CPI-U medical... charge for Part B medical or other health services may be considered to be reasonable if it exceeds the... individual medical item or service may affect the allowance or reduction of an increase in the prevailing...

  2. 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.

  3. 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.

  4. Ultrafast Dynamics of a Charge Density Wave via Time-Resolved Resonant Diffraction

    NASA Astrophysics Data System (ADS)

    Moore, R. G.

    2012-02-01

    Understanding the emergence of collective behavior in correlated electron systems remains at the forefront of modern condensed matter physics. The key to such an understanding is unraveling the contributions from the coupling degrees of freedom in exotic many body states. Density waves, both of charge and spin, have been studied for decades and a wealth of information and insight has been gained. However, there are still open questions that need to be solved for a complete description of the phenomena as there are several existing density wave systems that exhibit prototypical behavior while violating traditional theory. Ultrafast dynamics of such a system, TbTe3, has been investigated via time-resolved resonant diffraction at the SXR endstation at LCLS. Oscillations of the amplitude mode and coherent phonons have been observed previously in time resolved photoemission and reflectivity measurement but, here we reveal a direct observation of the lattice response via resonant diffraction. Watching dynamics of the two dimensional Te plane density wave diffraction peak at a resonant energy of a bystander Tb atom reveals new insights into the coupling responsible for the formation of the state. Results and comparison with previous time resolved measurements will be discussed.

  5. Density-functional theory for fluid mixtures of charged chain particles and spherical counterions in contact with charged hard wall: Adsorption, double layer capacitance, and the point of zero charge.

    PubMed

    Pizio, O; Bucior, K; Patrykiejew, A; Sokołowski, S

    2005-12-01

    We consider a density-functional theory to describe nonuniform fluids composed of chain molecules, containing a charged segment each, and spherical counterions. The chain molecules are modeled as freely jointed chains of hard spheres, the counterions are oppositely charged spheres of the same diameter as all segments of chain molecules. The theory is applied to study the structure of adsorbed layers, the excess adsorption isotherms, the capacitance of the double layer, and the potential of the zero charge. We show that all electric properties are strongly dependent on the length of the chain molecules. Moreover, these properties are also dependent on the position of the charged segment in the chain.

  6. Management of Deep Brain Stimulator Battery Failure: Battery Estimators, Charge Density, and Importance of Clinical Symptoms

    PubMed Central

    Fakhar, Kaihan; Hastings, Erin; Butson, Christopher R.; Foote, Kelly D.; Zeilman, Pam; Okun, Michael S.

    2013-01-01

    Objective We aimed in this investigation to study deep brain stimulation (DBS) battery drain with special attention directed toward patient symptoms prior to and following battery replacement. Background Previously our group developed web-based calculators and smart phone applications to estimate DBS battery life (http://mdc.mbi.ufl.edu/surgery/dbs-battery-estimator). Methods A cohort of 320 patients undergoing DBS battery replacement from 2002–2012 were included in an IRB approved study. Statistical analysis was performed using SPSS 20.0 (IBM, Armonk, NY). Results The mean charge density for treatment of Parkinson’s disease was 7.2 µC/cm2/phase (SD = 3.82), for dystonia was 17.5 µC/cm2/phase (SD = 8.53), for essential tremor was 8.3 µC/cm2/phase (SD = 4.85), and for OCD was 18.0 µC/cm2/phase (SD = 4.35). There was a significant relationship between charge density and battery life (r = −.59, p<.001), as well as total power and battery life (r = −.64, p<.001). The UF estimator (r = .67, p<.001) and the Medtronic helpline (r = .74, p<.001) predictions of battery life were significantly positively associated with actual battery life. Battery status indicators on Soletra and Kinetra were poor predictors of battery life. In 38 cases, the symptoms improved following a battery change, suggesting that the neurostimulator was likely responsible for symptom worsening. For these cases, both the UF estimator and the Medtronic helpline were significantly correlated with battery life (r = .65 and r = .70, respectively, both p<.001). Conclusions Battery estimations, charge density, total power and clinical symptoms were important factors. The observation of clinical worsening that was rescued following neurostimulator replacement reinforces the notion that changes in clinical symptoms can be associated with battery drain. PMID:23536810

  7. 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.

  8. Determining density of maize canopy. 2: Airborne multispectral scanner data

    NASA Technical Reports Server (NTRS)

    Stoner, E. R.; Baumgardner, M. F.; Cipra, J. E.

    1971-01-01

    Multispectral scanner data were collected in two flights over a light colored soil background cover plot at an altitude of 305 m. Energy in eleven reflective wavelength band from 0.45 to 2.6 microns was recorded. Four growth stages of maize (Zea mays L.) gave a wide range of canopy densities for each flight date. Leaf area index measurements were taken from the twelve subplots and were used as a measure of canopy density. Ratio techniques were used to relate uncalibrated scanner response to leaf area index. The ratios of scanner data values for the 0.72 to 0.92 micron wavelength band over the 0.61 to 0.70 micron wavelength band were calculated for each plot. The ratios related very well to leaf area index for a given flight date. The results indicated that spectral data from maize canopies could be of value in determining canopy density.

  9. Electrically induced charge-density waves in a two-dimensional electron liquid: Effects of negative electronic compressibility

    NASA Astrophysics Data System (ADS)

    Hroblak, Erica E.; Principi, Alessandro; Zhao, Hui; Vignale, Giovanni

    2017-08-01

    We show that the negative electronic compressibility of two-dimensional electronic systems at sufficiently low density enables the generation of charge-density waves through the application of a uniform force field, provided no current is allowed to flow. The wavelength of the density oscillations is controlled by the magnitude of the (negative) screening length, and their amplitude is proportional to the applied force. Both are electrically tunable.

  10. Determining the chirality of Yukawa couplings via single charged Higgs boson production in polarized photon collisions.

    PubMed

    He, Hong-Jian; Kanemura, Shinya; Yuan, C-P

    2002-09-02

    When the charged Higgs boson is too heavy to be produced in pairs, the predominant production mechanism at linear colliders is via the single charged Higgs boson production processes, such as e(-)e(+)-->bcH+,taunuH+ and gammagamma-->bcH+,taunuH+. We show that the yield of a heavy charged Higgs boson at a gammagamma collider is typically 1 or 2 orders of magnitude larger than that at an e(-)e(+) collider. Furthermore, a polarized gammagamma collider can determine the chirality of the Yukawa couplings of fermions with charged Higgs boson via single charged Higgs boson production and, thus, discriminate models of new physics.

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

    DOE PAGES

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

    2016-11-29

    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 TiSe 2, 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 ~232more » 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.« less

  12. 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).

  13. Competing Unconventional Charge-Density-Wave States in Cuprate Superconductors: Spin-Fluctuation-Driven Mechanism

    NASA Astrophysics Data System (ADS)

    Kawaguchi, Kouki; Yamakawa, Youichi; Tsuchiizu, Masahisa; Kontani, Hiroshi

    2017-06-01

    To understand the origin of unconventional charge-density-wave (CDW) states in cuprate superconductors, we establish the self-consistent CDW equation, and analyze the CDW instabilities based on the realistic Hubbard model, without assuming any q-dependence and the form factor. Many higher-order many-body processes, which are called the vertex corrections, are systematically generated by solving the CDW equation. When the spin fluctuations are strong, the uniform q = 0 nematic CDW with d-form factor shows the leading instability. The axial nematic CDW instability at q = Qa = (δ ,0) (δ ≈ π/2) is the second strongest, and its strength increases under the static uniform CDW order. The present theory predicts that uniform CDW transition emerges at a high temperature, and it stabilize the axial q = Qa CDW at T = TCDW. It is confirmed that the higher-order Aslamazov-Larkin processes cause the CDW orders at both q = 0 and Qa.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Monte Carlo studies of diamagnetism and charge density wave order in the cuprate pseudogap regime

    NASA Astrophysics Data System (ADS)

    Hayward Sierens, Lauren; Achkar, Andrew; Hawthorn, David; Melko, Roger; Sachdev, Subir

    2015-03-01

    The pseudogap regime of the hole-doped cuprate superconductors is often characterized experimentally in terms of a substantial diamagnetic response and, from another point of view, in terms of strong charge density wave (CDW) order. We introduce a dimensionless ratio, R, that incorporates both diamagnetic susceptibility and the correlation length of CDW order, and therefore reconciles these two fundamental characteristics of the pseudogap. We perform Monte Carlo simulations on a classical model that considers angular fluctuations of a six-dimensional order parameter, and compare our Monte Carlo results for R with existing data from torque magnetometry and x-ray scattering experiments on YBa2Cu3O6+x. We achieve qualitative agreement, and also propose future experiments to further investigate the behaviour of this dimensionless ratio.

  5. 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.

  6. Thickness dependence of the charge-density-wave transition temperature in VSe{sub 2}

    SciTech Connect

    Yang, Jiyong; Liu, Yan; Du, Haifeng; Ning, Wei; Zheng, Guolin; Jin, Chiming; Han, Yuyan; Wang, Ning; Tian, Mingliang Zhang, Yuheng; Wang, Weike; Yang, Zhaorong

    2014-08-11

    A set of three-dimensional charge-density-wave (3D CDW) VSe{sub 2} nano-flakes with different thicknesses were obtained by the scotch tape-based micro-mechanical exfoliation method. Resistivity measurements showed that the 3D CDW transition temperature T{sub p} decreases systematically from 105 K in bulk to 81.8 K in the 11.6 nm thick flake. The Hall resistivity ρ{sub xy} of all the flakes showed a linear dependent behavior against the magnetic field with a residual electron concentration of the order of ∼10{sup 21} cm{sup −3} at 5 K. The electron concentration n increases slightly as the thickness d decreases, possibly due to the CDW gap is reduced with the decrease of the thickness.

  7. In-chain tunneling through charge-density-wave nanoconstrictions and break junctions.

    PubMed

    O'Neill, K; Slot, E; Thorne, R E; van der Zant, H S J

    2006-03-10

    We have fabricated longitudinal nanoconstrictions in the charge-density wave conductor (CDW) NbSe3 using a focused ion beam and using a mechanically controlled break-junction technique. Conductance peaks are observed below the TP1=145 K and TP2=59 K CDW transitions, which correspond closely with previous values of the full CDW gaps 2Delta1 and 2Delta2 obtained from photoemission. These results can be explained by assuming CDW-CDW tunneling in the presence of an energy gap corrugation epsilon2 comparable to Delta2, which eliminates expected peaks at +/-|Delta1+Delta2|. The nanometer length scales our experiments imply indicate that an alternative explanation based on tunneling through back-to-back CDW-normal-conductor junctions is unlikely.

  8. Electronic structure of two-dimensional hexagonal diselenides: Charge density waves and pseudogap behavior

    SciTech Connect

    Kuchinskii, E. Z. Nekrasov, I. A. Sadovskii, M. V.

    2012-04-15

    We theoretically study the electronic structure (spectral functions and Fermi surfaces) of incommensurate pseudogap and charge density wave (CDW) and commensurate CDW phases of quasi-two-dimensional diselenides 2H-TaSe{sub 2} and 2H-NbSe{sub 2}. The incommensurate pseudogap regime is described within the scenario based on short-range-order CDW fluctuations, considered within the static Gaussian random field model. In contrast, e.g., to high-T{sub c} cuprates, layered dichalcogenides have several different CDW scattering vectors and an electronic spectrum with two bands at the Fermi level. For this, we present a theoretical background for the description of multiple scattering processes within a multiple-band electronic spectrum. Theoretical spectral functions and Fermi surfaces thus obtained are compared with recent ARPES experimental data, demonstrating rather good qualitative agreement.

  9. Surface structure and spectroscopy of charge-density wave materials using scanning tunneling microscopy

    SciTech Connect

    Coleman, R.V.; Dai, Zhenxi; McNairy, W.W.; Slough, C.G.; Wang, Chen.

    1991-01-01

    The Scanning tunneling microscope (STM) has been used to study the effects of Fe doping on the charge-density wave (CDW) structure in NbSe{sub 3} and 1T-TaS{sub 2}. In NbSe{sub 3} small amounts of Fe reduce both CDW gaps by 25--30% and change the relative CDW amplitudes of the high and low temperature CDWs. The CDW amplitudes remain strong on all three chains of the surface unit cell with no evident disorder. In 1T-Fe{sub 0.05}Ta{sub 0.95}S{sub 2} the Fe introduces substantial disorder in the CDW pattern, but the local CDW amplitude remains strong. The CDW energy gap is reduced by approximately 50% and the resistive anomaly at the commensurate-incommensurate transition is removed. The STM in both the image and spectroscopy modes can detect subtle changes in CDW structure due to impurities.

  10. Surface structure and spectroscopy of charge-density wave materials using scanning tunneling microscopy

    SciTech Connect

    Coleman, R.V.; Dai, Zhenxi; McNairy, W.W.; Slough, C.G.; Wang, Chen

    1991-12-31

    The Scanning tunneling microscope (STM) has been used to study the effects of Fe doping on the charge-density wave (CDW) structure in NbSe{sub 3} and 1T-TaS{sub 2}. In NbSe{sub 3} small amounts of Fe reduce both CDW gaps by 25--30% and change the relative CDW amplitudes of the high and low temperature CDWs. The CDW amplitudes remain strong on all three chains of the surface unit cell with no evident disorder. In 1T-Fe{sub 0.05}Ta{sub 0.95}S{sub 2} the Fe introduces substantial disorder in the CDW pattern, but the local CDW amplitude remains strong. The CDW energy gap is reduced by approximately 50% and the resistive anomaly at the commensurate-incommensurate transition is removed. The STM in both the image and spectroscopy modes can detect subtle changes in CDW structure due to impurities.

  11. 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

  12. 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.

  13. Transient Electronic Structure And Melting of a Charge Density Wave in TbTe(3)

    SciTech Connect

    Schmitt, F.; Kirchmann, P.S.; Bovensiepen, U.; Moore, R.G.; Rettig, L.; Krenz, M.; Chu, J.-H.; Ru, N.; Perfetti, L.; Lu, D.H.; Wolf, M.; Fisher, I.R.; Shen, Z.-X.

    2009-05-27

    Obtaining insight into microscopic cooperative effects is a fascinating topic in condensed matter research because, through self-coordination and collectivity, they can lead to instabilities with macroscopic impacts like phase transitions. We used femtosecond time- and angle-resolved photoelectron spectroscopy (trARPES) to optically pump and probe TbTe{sub 3}, an excellent model system with which to study these effects. We drove a transient charge density wave melting, excited collective vibrations in TbTe{sub 3}, and observed them through their time-, frequency-, and momentum-dependent influence on the electronic structure. We were able to identify the role of the observed collective vibration in the transition and to document the transition in real time. The information that we demonstrate as being accessible with trARPES will greatly enhance the understanding of all materials exhibiting collective phenomena.

  14. 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.

  15. 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

  16. 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.

  17. Theoretical description of pump/probe experiments in nesting induced charge density wave insulators

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    We present a theoretical description of time-resolved photoemission in charge-density-wave insulators that derive their ordering from electron nesting effects. In these pump/probe experiments, a large amplitude (but short duration) pump pulse excites the system into nonequilibrium and then a higher frequency low amplitude probe pulse photoexcites electrons, which are measured at the detector. We describe effects of electron correlations on the photoelectron spectroscopy and provide details for the theoretical techniques used to solve these problems. We also show how the gap fills in as the system is excited, even though the order parameter does not go to zero. The theory is developed for the Falicov-Kimball model, which can be solved exactly with nonequilibrium dynamical mean-field theory.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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...

  9. 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...

  10. 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...

  11. Determination of charge transport activation energy and injection barrier in organic semiconductor devices

    NASA Astrophysics Data System (ADS)

    Züfle, S.; Altazin, S.; Hofmann, A.; Jäger, L.; Neukom, M. T.; Brütting, W.; Ruhstaller, B.

    2017-09-01

    Charge carrier transport in organic semiconductor devices is thermally activated with characteristic activation energies in the range of 0.2-0.6 eV, leading to strongly temperature-dependent behaviour. For designing efficient organic semiconductor materials and devices, it is therefore indispensable to understand the origin of these activation energies. We propose that in bilayer organic light-emitting diodes (OLEDs) employing a polar electron transport layer, as well as in metal-insulator-semiconductor (MIS) devices, the hole injection barrier Einj and the hole mobility activation energy Eμ can be decoupled from each other if temperature-dependent capacitance-frequency (C-f-T) and MIS-CELIV (charge extraction by linearly increasing voltage) experiments are combined. While the C-f-T signal contains information of both injection and transport, the CELIV current is expected to be insensitive to the electrode injection properties. We employ numerical drift-diffusion simulations to investigate the accuracy of this analytical parameter extraction approach and to develop criteria for its validity. We show that the implicit assumption of constant charge density and field profiles leads to systematic errors in determining the activation energies. Thus, one should be aware of the intrinsic limitations of the analytical Arrhenius fit, and for more accurate parameter determination a full drift-diffusion modelling is advised. Applying the analytical method to a standard bilayer OLED, we find that the total activation energy of 0.5 eV for the hole current can be split into contributions of ≈0.25 eV each for injection barrier and mobility. Finally, we also discuss the broader applicability of this method for other device stacks and material combinations.

  12. Spectrophotometric determination of moclobemide by charge-transfer complexation.

    PubMed

    Adikwu, M U; Ofokansi, K C

    1997-11-01

    A simple and sensitive spectrophotometric method is described for the assay for the moclobemide. The method is based on the molecular interaction between the drug and chloranilic acid, to form a charge-transfer complex in which the drug acts as n-donor and chloranilic acid as pi-acceptor. Chloranilic acid was found to form a charge-transfer complex in a 1:1 stoichiometry with a maximum absorption band at 526 nm. Conformity with Beer's law was evident over the concentration range 4-36 mg 100 ml-1. A complete, detailed investigation of the complex formed was made with respect to its composition, association constant, molar absorptivity and free energy change. The method has been applied successfully to the analysis of commercially available moclobemide tablets with good recovery and reproducibility.

  13. Charge Density-Dependent Modifications of Hydration Shell Waters by Hofmeister Ions

    PubMed Central

    Guo, Feng

    2009-01-01

    Gadolinium (Gd3+) vibronic side band luminescence spectroscopy (GVSBLS) is used to probe, as a function of added Hofmeister series salts, changes in the OH stretching frequency derived from first shell waters of aqueous Gd3+ and of Gd3+ coordinated to three different types of molecules: i) a chelate (EDTA), ii) structured peptides (mSE3/SE2) of the lanthanide-binding tags (LBTs) family with a single high affinity binding site; and iii) a calcium binding protein (calmodulin) with four binding sites. The vibronic side band (VSB) corresponding to the OH stretching mode of waters coordinated to Gd3+, whose frequency is inversely correlated with the strength of the hydrogen bonding to neighboring waters, exhibits an increase in frequency when Gd3+ becomes coordinated to either EDTA, calmodulin or mSE3 peptide. In all of these cases, the addition of cation chloride or acetate salts to the solution increases the frequency of the vibronic band originating from the OH stretching mode of the coordinated waters in a cation and concentration-dependent fashion. The cation dependence of the frequency increase scales with charge density of the cations giving rise to an ordering consistent with the Hofmeister ordering. On the other hand water Raman shows no significant change upon addition of these salts. Additionally, it is shown that the cation effect is modulated by the specific anion used. The results indicate a mechanism of action for Hofmeister series ions in which hydrogen bonding among hydration shell waters is modulated by several factors. High charge density cations sequester waters in a configuration that precludes strong hydrogen bonding to neighboring waters. Under such conditions anion effects emerge as anions compete for hydrogen bonding sites with the remaining free waters on the surface of the hydration shell. The magnitude of the anion effect is both cation and Gd3+-binding site specific. PMID:19603752

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. 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.

  2. 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.

  3. Effect of surface charge density on the affinity of oxide nanoparticles for the vapor-water interface.

    PubMed

    Brown, Matthew A; Duyckaerts, Nicolas; Redondo, Amaia Beloqui; Jordan, Inga; Nolting, Frithjof; Kleibert, Armin; Ammann, Markus; Wörner, Hans Jakob; van Bokhoven, Jeroen A; Abbas, Zareen

    2013-04-23

    Using in-situ X-ray photoelectron spectroscopy at the vapor-water interface, the affinity of nanometer-sized silica colloids to adsorb at the interface is shown to depend on colloid surface charge density. In aqueous suspensions at pH 10 corrected Debye-Hückel theory for surface complexation calculations predict that smaller silica colloids have increased negative surface charge density that originates from enhanced screening of deprotonated silanol groups (≡Si-O(-)) by counterions in the condensed ion layer. The increased negative surface charge density results in an electrostatic repulsion from the vapor-water interface that is seen to a lesser extent for larger particles that have a reduced charge density in the XPS measurements. We compare the results and interpretation of the in-situ XPS and corrected Debye-Hückel theory for surface complexation calculations with traditional surface tension measurements. Our results show that controlling the surface charge density of colloid particles can regulate their adsorption to the interface between two dielectrics.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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}.

  9. 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}.

  10. Effect of spin-orbit nuclear charge density corrections due to the anomalous magnetic moment on halonuclei

    SciTech Connect

    Ong, A.; Berengut, J. C.; Flambaum, V. V.

    2010-07-15

    In this paper we consider the contribution of the anomalous magnetic moments of protons and neutrons to the nuclear charge density. We show that the spin-orbit contribution to the mean-square charge radius, which has been neglected in recent nuclear calculations, can be important in light halonuclei. We estimate the size of the effect in helium, lithium, and beryllium nuclei. It is found that the spin-orbit contribution represents a approx2% correction to the charge density at the center of the {sup 7}Be nucleus. We derive a simple expression for the correction to the mean-square charge radius due to the spin-orbit term and find that in light halonuclei it may be larger than the Darwin-Foldy term and comparable to finite size corrections. A comparison of experimental and theoretical mean-square radii including the spin-orbit contribution is presented.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Charge-density studies of energetic materials: CL-20 and FOX-7.

    PubMed

    Meents, A; Dittrich, B; Johnas, S K J; Thome, V; Weckert, E F

    2008-02-01

    Experimental electron densities and derived properties have been determined for the two energetic materials CL-20 (3,5,9,11-tetraacetyl-14-oxo-1,3,5,7,9,11-hexaazapentacyclo-[5.5.3.02,6.04,10.08,12]pentadecane), and FOX-7 (1,1-diamino-2,2-dinitroethylene) from single-crystal diffraction. Synchrotron data extending to high scattering angles were measured at low temperature. Low figures-of-merit and excellent residuals were obtained. The Hansen & Coppens multipole-model electron density was compared with results from theoretical calculations via structure factors simulating an experiment. Chemical bonding in the molecules is discussed and a topological analysis gives insight especially into the character of those bonds that are thought to play a key role in the decomposition of the molecules. A comparison of theoretical and experimental electrostatic potentials shows no obvious evidence supporting earlier findings on other nitroheterocyclic molecules that electron-density maxima near the C-NO(2) bonds mapped on the electron-density isosurface can be correlated with impact sensitivities. For FOX-7 periodic Hartree-Fock calculations were performed to investigate the influence of the crystal field on the electron density distribution.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid.

    PubMed

    Mansart, Barbara; Cottet, Mathieu J G; Penfold, Thomas J; Dugdale, Stephen B; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

    2012-04-10

    The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material's crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time.

  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. 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.

  4. 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.

  5. 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.

  6. Determination of atmospheric density using a space-launched projectile

    NASA Technical Reports Server (NTRS)

    Menees, G. P.; Park, C.; Brown, K. G.; Wilson, J. F.

    1985-01-01

    A method is proposed that provides advance information about unpredictable atmospheric density dispersions that must be accommodated during random operations of aeroassisted-orbital-transfer vehicles (AOTVs). The principal feature is that a test or 'scout' projectile precedes the AOTV through the same region of the atmosphere as that of the predicted transatmospheric flight trajectory. The atmospheric density structure is determined from the vehicle's aerodynamic deceleration characteristics by on-board or ground-based tracking equipment. The time lag between passage of the projectile and the AOTV can be adjusted to only that time necessary to implement required guidance, navigation, and control (GN&C) corrections. The various strategies available to control the projectile's flight characteristics are analyzed in detail. The results are correlated with aerothermodynamic heating and materials requirements to ensure the survival of the projectile and, consequently, the capability of the AOTV to navigate a variable upper atmosphere within specified limits.

  7. 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).

  8. 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.

  9. 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.

  10. 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...

  11. 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...

  12. 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.

  13. 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

  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. 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.

  16. Application of Polychromatic µCT for Mineral Density Determination

    PubMed Central

    Zou, W.; Hunter, N.; Swain, M.V.

    2011-01-01

    Accurate assessment of mineral density (MD) provides information critical to the understanding of mineralization processes of calcified tissues, including bones and teeth. High-resolution three-dimensional assessment of the MD of teeth has been demonstrated by relatively inaccessible synchrotron radiation microcomputed tomography (SRµCT). While conventional desktop µCT (CµCT) technology is widely available, polychromatic source and cone-shaped beam geometry confound MD assessment. Recently, considerable attention has been given to optimizing quantitative data from CµCT systems with polychromatic x-ray sources. In this review, we focus on the approaches that minimize inaccuracies arising from beam hardening, in particular, beam filtration during the scan, beam-hardening correction during reconstruction, and mineral density calibration. Filtration along with lowest possible source voltage results in a narrow and near-single-peak spectrum, favoring high contrast and minimal beam-hardening artifacts. More effective beam monochromatization approaches are described. We also examine the significance of beam-hardening correction in determining the accuracy of mineral density estimation. In addition, standards for the calibration of reconstructed grey-scale attenuation values against MD, including K2PHO4 liquid phantom, and polymer-hydroxyapatite (HA) and solid hydroxyapatite (HA) phantoms, are discussed. PMID:20858779

  17. 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.

  18. 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

  19. 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.

  20. 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.