WorldWideScience

Sample records for preliminary electron density

  1. Electron density analysis of the effects of sugars on the structure of lipid bilayers at low hydration - a preliminary study

    Energy Technology Data Exchange (ETDEWEB)

    Lenné, T.; Kent, B.; Koster, K.L.; Garvey, C.J.; Bryant, G. (ANSTO); (USD); (ANU); (RMIT)

    2012-02-06

    Small angle X-ray scattering is used to study the effects of sugars on membranes during dehydration. Previous work has shown that the bilayer and chain-chain repeat spacings of DPPC bilayers are relatively unaffected by the presence of sugars. In this work we present a preliminary analysis of the electron density profiles of DPPC in the presence of sugars at low hydration. The difficulties of determining the correct phasing are discussed. Sugars and other small solutes have been shown to have an important role in improving the tolerance of a range of species to desiccation and freezing. In particular it has been shown that sugars can stabilize membranes in the fluid membrane phase during dehydration, and in the fully dehydrated state. Equivalently, at a particular hydration, the presence of sugars lowers the transition temperature between the fluid and gel phases. There are two competing models for explaining the effects of sugars on membrane phase transition temperatures. One, designated the water replacement hypothesis (WRH) states that sugars hydrogen bond to phospholipid headgroups, thus hindering the fluid-gel phase transition. One version of this model suggests that certain sugars (such as trehalose) achieve the measured effects by inserting between the phospholipid head groups. An alternative model explains the observed effects of sugars in terms of the sugars effect on the hydration repulsion that develops between opposing membranes during dehydration. The hydration repulsion leads to a lateral compressive stress in the bilayer which squeezes adjacent lipids more closely together, resulting in a transition to the gel phase. When sugars are present, their osmotic and volumetric effects reduce the hydration repulsion, reduce the compressive stress in the membranes, and therefore tend to maintain the average lateral separation between lipids. This model is called the hydration forces explanation (HFE). We recently showed that neither mono- nor di

  2. Ionospheric Electron Density during Magnetically Active Times over Istanbul

    Science.gov (United States)

    Naz Erbaş, Bute; Kaymaz, Zerefsan; Ceren Moral, Aysegul; Emine Ceren Kalafatoglu Eyiguler, R. A..

    2016-07-01

    In this study, we analyze electron density variations over Istanbul using Dynasonde observations during the magnetically active times. In order to perform statistical analyses, we first determined magnetic storms and magnetospheric substorm intervals from October 2012 to October 2015 using Kyoto's magnetic index data. Corresponding ionospheric parameters, such as critical frequency of F2 region (foF2), maximum electron density height (hmF2), total electron density (TEC) etc. were retrieved from Dynasonde data base at Istanbul Technical University's Space Weather Laboratory. To understand the behavior of electron density during the magnetically active times, we remove the background quiet time variations first and then quantify the anomalies. In this presentation, we will report results from our preliminary analyses from the selected cases corresponding to the strong magnetic storms. Initial results show lower electron densities at noon times and higher electron densities in the late afternoon toward sunset times when compared to the electron densities of magnetically quiet times. We also compare the results with IRI and TIEGCM ionospheric models in order to understand the physical and dynamical causes of these variations. During the presentation we will also discuss the role of these changes during the magnetically active times on the GPS communications through ionosphere.

  3. The mapping of electronic energy distributions using experimental electron density.

    Science.gov (United States)

    Tsirelson, Vladimir G

    2002-08-01

    It is demonstrated that the approximate kinetic energy density calculated using the second-order gradient expansion with parameters of the multipole model fitted to experimental structure factors reproduces the main features of this quantity in a molecular or crystal position space. The use of the local virial theorem provides an appropriate derivation of approximate potential energy density and electronic energy density from the experimental (model) electron density and its derivatives. Consideration of these functions is not restricted by the critical points in the electron density and provides a comprehensive characterization of bonding in molecules and crystals.

  4. Theoretical Study of Lithium Ionic Conductors by Electronic Stress Tensor Density and Electronic Kinetic Energy Density

    CERN Document Server

    Nozaki, Hiroo; Ichikawa, Kazuhide; Watanabe, Taku; Aihara, Yuichi; Tachibana, Akitomo

    2016-01-01

    We analyze the electronic structure of lithium ionic conductors, ${\\rm Li_3PO_4}$ and ${\\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density.

  5. Program Calculates Current Densities Of Electronic Designs

    Science.gov (United States)

    Cox, Brian

    1996-01-01

    PDENSITY computer program calculates current densities for use in calculating power densities of electronic designs. Reads parts-list file for given design, file containing current required for each part, and file containing size of each part. For each part in design, program calculates current density in units of milliamperes per square inch. Written by use of AWK utility for Sun4-series computers running SunOS 4.x and IBM PC-series and compatible computers running MS-DOS. Sun version of program (NPO-19588). PC version of program (NPO-19171).

  6. Teaching Chemistry with Electron Density Models

    Science.gov (United States)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  7. Electron correlation by polarization of interacting densities

    CERN Document Server

    Whitten, Jerry L

    2016-01-01

    Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orbitals are not correlated. The modified Coulomb interactions are used in single-determinant or configuration interaction calculations. The objective is to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis. Molecular orbital densities are decomposed into a distribution of spherical components that conserve the charge and each of the interacting components is considered as a two-electron wavefunction embedded in the system acted on by an average field Hamiltonian plus . A method of avoiding redundancy is described. Applications to atoms, negative ions and molecules representing different types of bonding and spin states are discussed.

  8. Observation of electron density using reflectometry

    Energy Technology Data Exchange (ETDEWEB)

    Itakura, A.; Goto, N.; Katoh, M. [University of Tsukuba, Plasma Research Center, Tsukuba, Ibaraki (JP)] [and others

    2001-05-01

    Two types of microwave reflectometer are installed in the GAMMA 10 device for electron density measurement. One is an ultrashort-pulse reflectometer in an ordinary wave mode. An impulse generator, 65 ps full-width at half maximum is used as its microwave source. The five-channel receiver system measures the time-of-flight. Their center frequencies are 7, 8, 9, 10 and 11 GHz. Location of reflected point is calculated from the time-of-flight. An electron density profile is reconstructed. The other is a fast frequency-sweep reflectometer in an extraordinary wave mode. A hyperabrupt varactor-tuned oscillator is used and is swept from 11.5 GHz to 18 GHz. Beat frequency between the injected wave and the reflected wave depends on the path length and the sweep frequency. It is adjusted not to match the ICRF heating frequency. A density profile is also reconstructed from the phase difference. This system has a rather simple receiving system. (author)

  9. High current density sheet-like electron beam generator

    Science.gov (United States)

    Chow-Miller, Cora; Korevaar, Eric; Schuster, John

    Sheet electron beams are very desirable for coupling to the evanescent waves in small millimeter wave slow-wave circuits to achieve higher powers. In particular, they are critical for operation of the free-electron-laser-like Orotron. The program was a systematic effort to establish a solid technology base for such a sheet-like electron emitter system that will facilitate the detailed studies of beam propagation stability. Specifically, the effort involved the design and test of a novel electron gun using Lanthanum hexaboride (LaB6) as the thermionic cathode material. Three sets of experiments were performed to measure beam propagation as a function of collector current, beam voltage, and heating power. The design demonstrated its reliability by delivering 386.5 hours of operation throughout the weeks of experimentation. In addition, the cathode survived two venting and pump down cycles without being poisoned or losing its emission characteristics. A current density of 10.7 A/sq cm. was measured while operating at 50 W of ohmic heating power. Preliminary results indicate that the nearby presence of a metal plate can stabilize the beam.

  10. Partial Reflection D-region Electron Densities

    Science.gov (United States)

    Manson, A. H.; Meek, C. E.

    1984-01-01

    The differential absorption technique of measuring electron densities as a function of height in the D region is discussed. In the basic experiment, pulses of medium or high frequency, usually at a fixed frequency (2 to MHz), are radiated upwards with known wave polarizatin (usually linear or circular) from a transmitter at ground level. Partial reflections, from ionospheric scatterers at heights below the E region, are received at the ground, and are resolved into two characteristic components, the ordinary (0) and extraordinary (E) modes whose amplitude ration A(x)/A(o) is then measured as a function of height, h. The heights of these are determined by delay times, the group retardation being minimal in the undisturbed D-region. The electronic system can be very simple. Power splitters and quadrature networks to separate the A(x) and A(o) components are commercially available at low prices and an A-D converter, height-gate system, and microcomputer allows the real-time calculation of mean amplitudes. The ratio of the coefficients of reflection of the two modes, as they originate at each reflection height is then calculable.

  11. Heat transfer in high density electronics packaging

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In order to get an insight into the thermal characteristic and to evaluate the thermal reliability of the "System in Packaging"(SIP), a new solution of electronics packaging, a heat transfer model of SIP was developed to predict the heat dissipation capacity and to investigate the effect of different factors on the temperature distribution in the electronics. The affecting parameters under consideration include the thermophysical properties of the substrates, the coefficient of convection heat transfer, the thickness of the chip, and the density of power dissipation. ALGOR, a kind of finite element analysis software,was used to do the model simulation. Based on the sinulation and analysis of the heat conduction and convection resistance, criteria for the thermal design were established and possible measurement for enhancing power dissipation was provided, The results show that the heat transfer model provides a new and effective way to the thermal design and thermal analysis of SIP and to the mechanical analysis for the further investigation of SIP.

  12. Theoretical study of atoms by the electronic kinetic energy density and stress tensor density

    CERN Document Server

    Nozaki, Hiroo; Tachibana, Akitomo

    2016-01-01

    We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration, specifically the rigged quantum electrodynamics. We compute the zero surfaces of the electronic kinetic energy density, which we call the electronic interfaces, of the atoms. We find that their sizes exhibit clear periodicity and are comparable to the conventional atomic and ionic radii. We also compute the electronic stress tensor density and its divergence, tension density, of the atoms, and discuss how their electronic structures are characterized by them.

  13. Microwave frequency sweep interferometer for plasma density measurements in ECR ion sources: Design and preliminary results

    Science.gov (United States)

    Torrisi, Giuseppe; Mascali, David; Neri, Lorenzo; Leonardi, Ornella; Sorbello, Gino; Celona, Luigi; Castro, Giuseppe; Agnello, Riccardo; Caruso, Antonio; Passarello, Santi; Longhitano, Alberto; Isernia, Tommaso; Gammino, Santo

    2016-02-01

    The Electron Cyclotron Resonance Ion Sources (ECRISs) development is strictly related to the availability of new diagnostic tools, as the existing ones are not adequate to such compact machines and to their plasma characteristics. Microwave interferometry is a non-invasive method for plasma diagnostics and represents the best candidate for plasma density measurement in hostile environment. Interferometry in ECRISs is a challenging task mainly due to their compact size. The typical density of ECR plasmas is in the range 1011-1013 cm-3 and it needs a probing beam wavelength of the order of few centimetres, comparable to the chamber radius. The paper describes the design of a microwave interferometer developed at the LNS-INFN laboratories based on the so-called "frequency sweep" method to filter out the multipath contribution in the detected signals. The measurement technique and the preliminary results (calibration) obtained during the experimental tests will be presented.

  14. Microwave frequency sweep interferometer for plasma density measurements in ECR ion sources: Design and preliminary results

    Energy Technology Data Exchange (ETDEWEB)

    Torrisi, Giuseppe [INFN - Laboratori Nazionali del Sud, Via S. Sofia 62, 95125 Catania (Italy); University Mediterranea of Reggio Calabria, Reggio Calabria (Italy); Mascali, David; Neri, Lorenzo; Leonardi, Ornella; Celona, Luigi; Castro, Giuseppe; Agnello, Riccardo; Caruso, Antonio; Passarello, Santi; Longhitano, Alberto; Gammino, Santo [INFN - Laboratori Nazionali del Sud, Via S. Sofia 62, 95125 Catania (Italy); Sorbello, Gino [INFN - Laboratori Nazionali del Sud, Via S. Sofia 62, 95125 Catania (Italy); University of Catania, Catania, Italy and INFN-LNS, Catania (Italy); Isernia, Tommaso [University Mediterranea of Reggio Calabria, Reggio Calabria (Italy)

    2016-02-15

    The Electron Cyclotron Resonance Ion Sources (ECRISs) development is strictly related to the availability of new diagnostic tools, as the existing ones are not adequate to such compact machines and to their plasma characteristics. Microwave interferometry is a non-invasive method for plasma diagnostics and represents the best candidate for plasma density measurement in hostile environment. Interferometry in ECRISs is a challenging task mainly due to their compact size. The typical density of ECR plasmas is in the range 10{sup 11}–10{sup 13} cm{sup −3} and it needs a probing beam wavelength of the order of few centimetres, comparable to the chamber radius. The paper describes the design of a microwave interferometer developed at the LNS-INFN laboratories based on the so-called “frequency sweep” method to filter out the multipath contribution in the detected signals. The measurement technique and the preliminary results (calibration) obtained during the experimental tests will be presented.

  15. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    Science.gov (United States)

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  16. The electron and the ion density characteristic near the F ring by Cassini/RPWS/LP

    Science.gov (United States)

    Morooka, Michiko; Wahlund, Jan-Erik; Andrews, David; Ye, Sheng-Yi; Kurth, William

    2017-04-01

    Cassini observations revealed that there are a large amount of nm and μm sized dust grains and their electrical interaction with the surrounding plasma near the moon Enceladus and the E ring. In this region, the small grains are negatively charged by attaching the electrons, resulting the unbalance in the ion and the electron densities (the ion density higher than the electron density). Similar type observations are expected near the faint F and G ring that are composed of small grains. During the grand finale, from December 2016, Cassini has been orbiting Saturn with closest approach just outside the F ring. We will show the electron and ion densities of those orbits obtained by the Langmuir probe onboard Cassini (RPWS/LP). Preliminary results showed: 1) both the electron and the ion density enhancement occurred near the equator (Z = ±0.5RS). 2) The electron densities at the equator are about the order of 1 cm-3 (varies from 2 to 8), while the ion densities are an order of magnitude larger than the electrons up to 300 cm-3. 3) The electron density depletion has been observed centered at the equator around ±0.05 RS in Z. Coincide this region, the LP sweep current noise due to the dust grain's hitting the probe were observed. On the other hand, the peak of the electron density seems to be located slightly northward above the equator at ˜0.05 RS. 4) One of the events showed a local electron density enhancement near the L-shell at L = 3. The obtained characteristics are similar to what have been found in the E ring near the Enceladus orbit. In the E ring, the electron density enhancement region was centered at the equator in Z ±˜0.5RS, the electron bite out occurred at Z = ±0.045RS, and the electron density peaks were somewhat higher in the northern hemisphere. A possible explanation for the location differences in the charged dust density peak and the plasma density peak can be due to that the magnetic equator is located slightly north (+0.04RS) of the equator

  17. Electronic Flux Density beyond the Born-Oppenheimer Approximation.

    Science.gov (United States)

    Schild, Axel; Agostini, Federica; Gross, E K U

    2016-05-19

    In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study an electronic flux density obtained from a correction to the electronic wave function. This correction is derived via nuclear velocity perturbation theory applied in the framework of the exact factorization of electrons and nuclei. To compute the correction, only the ground state potential energy surface and the electronic wave function are needed. For a model system, we demonstrate that this electronic flux density approximates the true one very well, for coherent tunneling dynamics as well as for over-the-barrier scattering, and already for mass ratios between electrons and nuclei that are much larger than the true mass ratios.

  18. Probing Electron Dynamics with the Laplacian of the Momentum Density

    Energy Technology Data Exchange (ETDEWEB)

    Sukumar, N.; MacDougall, Preston J. [Middle Tennessee State University; Levit, M. Creon [Nasa Ames Research Center

    2012-09-24

    This chapter in the above-titled monograph presents topological analysis of the Laplacian of the electron momentum density in organic molecules. It relates topological features in this distribution to chemical and physical properties, particularly aromaticity and electron transport.

  19. Electronic DC transformer with high power density

    NARCIS (Netherlands)

    Pavlovský, M.

    2006-01-01

    This thesis is concerned with the possibilities of increasing the power density of high-power dc-dc converters with galvanic isolation. Three cornerstones for reaching high power densities are identified as: size reduction of passive components, reduction of losses particularly in active components

  20. On the possibility of kinetic energy density evaluation from the experimental electron-density distribution

    Energy Technology Data Exchange (ETDEWEB)

    Abramov, Yu.A. [National Inst. for Research in Inorganic Materials, Tsukuba, Ibaraki (Japan)

    1997-05-01

    A simple new approach for the evaluation of the electronic kinetic energy density, G(r), from the experimental (multipole-fitted) electron density is proposed. It allows a quantitative and semi-quantitative description of the G(r) behavior at the bond critical points of compounds with closed-shell and shared interactions, respectively. This can provide information on the values of the kinetic electron energy densities at the bond critical points, which appears to be useful for quantum-topological studies of chemical interactions using experimental electron densities. (orig.).

  1. The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

    Science.gov (United States)

    Ferreira, Lizé-Mari; Eaby, Alan; Dillen, Jan

    2017-09-30

    The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Collimation of fast electrons in critical density plasma channel

    OpenAIRE

    2015-01-01

    Significantly collimated fast electron beam with a divergence angle 10° (FWHM) is generated through the interaction of ultra-intense laser light with a uniform critical density plasma in experiments and 2D PIC simulations. In the experiment, the uniform critical density plasma is created by ionizing an ultra-low density foam target. The spacial distribution of the fast electron is observed by Imaging Plate. 2D PIC simulation and post process analysis reveal magnetic collimation of energetic e...

  3. Effects of Electron Screening on Electron Capture Rates in High Density Presupernova Core

    Institute of Scientific and Technical Information of China (English)

    蒋广飞; 彭秋和; 邹志刚

    2003-01-01

    Considering that the electron capture rate can be greatly reduced by the electron screening effect in the regime of high temperature and high density, we calculate the effect of electron screening on the electron capture rate for two important elements 56Ni and 55Co in the high density condition of a pre-supernova star. The effect of electron screening is so effective that the electron capture rate may be reduced to about 20%.

  4. QTAIM electron density study of natural chalcones

    Science.gov (United States)

    González Moa, María J.; Mandado, Marcos; Cordeiro, M. Natália D. S.; Mosquera, Ricardo A.

    2007-09-01

    QTAIM atomic and bond properties, ionization potential, and O-H bond dissociation energies calculated at the B3LYP/6-311++G(2d,2p) level indicate the natural chalcones bear a significant radical scavenging activity. However, their ionization potentials indicate they decrease the electron-transfer rate between antioxidant and oxygen that yields the pro-oxidative cations less than other natural antioxidants. Rings A and B display slight and similar positive charges, whereas ring B is involved in exocycle delocalization at a larger extension.

  5. Scattering of diffracting beams of electron cyclotron waves by random density fluctuations in inhomogeneous plasmas

    Science.gov (United States)

    Weber, Hannes; Maj, Omar; Poli, Emanuele

    2015-03-01

    The physics and first results of the new WKBeam code for electron cyclotron beams in tokamak plasmas are presented. This code is developed on the basis of a kinetic radiative transfer model which is general enough to account for the effects of diffraction and density fluctuations on the beam. Our preliminary numerical results show a significant broadening of the power deposition profile in ITER due to scattering from random density fluctuations at the plasma edge, while such scattering effects are found to be negligible in medium-size tokamaks like ASDEX upgrade.

  6. Does spacecraft potential depend on the ambient electron density?

    Science.gov (United States)

    Lai, S. T.; Martinez-Sanchez, M.; Cahoy, K.; Thomsen, M. F.; Shprits, Y.; Lohmeyer, W. Q.; Wong, F.

    2014-12-01

    In a Maxwellian space plasma model, the onset of spacecraft charging at geosynchronous altitudes is due to the ambient electron, ambient ions, and secondary electrons. By using current balance, one can show that the onset of spacecraft charging depends not on the ambient electron density but instead on the critical temperature of the ambient electrons. If the ambient plasma deviates significantly from equilibrium, a non-Maxwellian electron distribution results. For a kappa distribution, the onset of spacecraft charging remains independent of ambient electron density. However, for double Maxwellian distributions, the densities do have a role in the onset of spacecraft charging. For a dielectric spacecraft in sunlight, the trapping of photoelectrons on the sunlit side enhances the local electron density. Using the coordinated environmental satellite data from the Los Alamos National Laboratory geosynchronous satellites, we have obtained results that confirm that the observed spacecraft potential is independent of the ambient electron density during eclipse and that in sunlight charging the low-energy population around the sunlit side of the spacecraft is enhanced by photoelectrons trapped inside the potential barrier.

  7. Preliminary Design and Evaluation of Portable Electronic Flight Progress Strips

    Science.gov (United States)

    Doble, Nathan A.; Hansman, R. John

    2002-01-01

    There has been growing interest in using electronic alternatives to the paper Flight Progress Strip (FPS) for air traffic control. However, most research has been centered on radar-based control environments, and has not considered the unique operational needs of the airport air traffic control tower. Based on an analysis of the human factors issues for control tower Decision Support Tool (DST) interfaces, a requirement has been identified for an interaction mechanism which replicates the advantages of the paper FPS (e.g., head-up operation, portability) but also enables input and output with DSTs. An approach has been developed which uses a Portable Electronic FPS that has attributes of both a paper strip and an electronic strip. The prototype flight strip system uses Personal Digital Assistants (PDAs) to replace individual paper strips in addition to a central management interface which is displayed on a desktop computer. Each PDA is connected to the management interface via a wireless local area network. The Portable Electronic FPSs replicate the core functionality of paper flight strips and have additional features which provide a heads-up interface to a DST. A departure DST is used as a motivating example. The central management interface is used for aircraft scheduling and sequencing and provides an overview of airport departure operations. This paper will present the design of the Portable Electronic FPS system as well as preliminary evaluation results.

  8. Preliminary Design Study of the Hollow Electron Lens for LHC

    CERN Document Server

    Perini, Diego; CERN. Geneva. ATS Department

    2017-01-01

    A Hollow Electron Lens (HEL) has been proposed in order to improve performance of halo control and collimation in the Large Hadron Collider in view of its High Luminosity upgrade (HL-LHC). The concept is based on a beam of electrons that travels around the protons for a few meters. The electron beam is produced by a cathode and then guided by a strong magnetic field generated by a set of superconducting solenoids. The first step of the design is the definition of the magnetic fields that drive the electron trajectories. The estimation of such trajectories by means of a dedicated MATLAB® tool is presented. The influence of the main geometrical and electrical parameters are analysed and discussed. Then, the main mechanical design choices for the solenoids, cryostats gun and collector are described. The aim of this paper is to provide an overview of the preliminary design of the Electron Lens for LHC. The methods used in this study also serve as examples for future mechanical and integration designs of similar ...

  9. Waves in relativistic electron beam in low-density plasma

    Science.gov (United States)

    Sheinman, I.; Sheinman (Chernenco, J.

    2016-11-01

    Waves in electron beam in low-density plasma are analyzed. The analysis is based on complete electrodynamics consideration. Dependencies of dispersion laws from system parameters are investigated. It is shown that when relativistic electron beam is passed through low-density plasma surface waves of two types may exist. The first type is a high frequency wave on a boundary between the beam and neutralization area and the second type wave is on the boundary between neutralization area and stationary plasma.

  10. 3 dimensional ionospheric electron density reconstruction based on GPS measurements

    Science.gov (United States)

    Stolle, C.; Schlüter, S.; Jacobi, C.; Jakowski, N.

    When radio waves as sended by the naviagtion system GPS are passing through the ionosphere they are subject to delays in phase, travel time and polarisation which is an effect of the free electrons. The measured integrated value of Total Electron Content can be utilised for three-dimensional reconstruction of electron density patterns in the ionosphere. Here a tomographic approach is represented. Scince the distribution of data is very sparse and patchy we decided for an algebraic iterative algorithm. The ground based GPS data collected by IGS receivers can be combined by space based GPS of radio limb sounding, incoherent scatter radar and ionosondes data. Hereby, radio occultation data improve beside the amount of available data especially the vertical resolution of electron density distribution. Ionosonde peack electron densities are taken as stop criteria determination for iteration. Reconstructed ionospheric scenarios and validations of the system by independent measurements are presented.

  11. Electron density and temperature in NIO1 RF source operated in oxygen and argon

    Science.gov (United States)

    Barbisan, M.; Zaniol, B.; Cavenago, M.; Pasqualotto, R.; Serianni, G.; Zanini, M.

    2017-08-01

    The NIO1 experiment, built and operated at Consorzio RFX, hosts an RF negative ion source, from which it is possible to produce a beam of maximum 130 mA in H- ions, accelerated up to 60 kV. For the preliminary tests of the extraction system the source has been operated in oxygen, whose high electronegativity allows to reach useful levels of extracted beam current. The efficiency of negative ions extraction is strongly influenced by the electron density and temperature close to the Plasma Grid, i.e. the grid of the acceleration system which faces the source. To support the tests, these parameters have been measured by means of the Optical Emission Spectroscopy diagnostic. This technique has involved the use of an oxygen-argon mixture to produce the plasma in the source. The intensities of specific Ar I and Ar II lines have been measured along lines of sight close to the Plasma Grid, and have been interpreted with the ADAS package to get the desired information. This work will describe the diagnostic hardware, the analysis method and the measured values of electron density and temperature, as function of the main source parameters (RF power, pressure, bias voltage and magnetic filter field). The main results show that not only electron density but also electron temperature increase with RF power; both decrease with increasing magnetic filter field. Variations of source pressure and plasma grid bias voltage appear to affect only electron temperature and electron density, respectively.

  12. Electron-radiation effects on the ac and dc electrical properties and unpaired electron densities of three aerospace polymers

    Science.gov (United States)

    Long, Sheila Ann T.; Long, Edward R., Jr.; Ries, Heidi R.; Harries, Wynford L.

    1986-12-01

    The effects of gigarad-level total absorbed doses from 1-MeV electrons on the post-irradiation alternating-current (ac) and direct-current (dc) electrical properties and the unpaired electron densities have been studied for Kapton, Ultem, and Mylar. The unpaired electron densities (determined from electron paramagnetic resonance spectroscopy) and the dc electrical conductivities of the irradiated materials were monitored as functions of time following the exposures to determine their decay characteristics at room temperature. The elevated-temperature ac electrical dissipations of the Ultem and Mylar were affected by the radiation. The dc conductivity of the Kapton increased by five orders of magnitude, while the dc conductivities of the Ultem and Mylar increased by less than an order of magnitude, due to the radiation. The observed radiation-generated changes in the ac electrical dissipations are explained in terms of known radiation-generated changes in the molecular structures of the three materials. A preliminary model relating the dc electrical conductivity and the unpaired electron density in the Kapton is proposed.

  13. Electron-radiation effects on the ac and dc electrical properties and unpaired electron densities of three aerospace polymers

    Science.gov (United States)

    Long, Sheila Ann T.; Long, Edward R., Jr.; Ries, Heidi R.; Harries, Wynford L.

    1986-01-01

    The effects of gigarad-level total absorbed doses from 1-MeV electrons on the post-irradiation alternating-current (ac) and direct-current (dc) electrical properties and the unpaired electron densities have been studied for Kapton, Ultem, and Mylar. The unpaired electron densities (determined from electron paramagnetic resonance spectroscopy) and the dc electrical conductivities of the irradiated materials were monitored as functions of time following the exposures to determine their decay characteristics at room temperature. The elevated-temperature ac electrical dissipations of the Ultem and Mylar were affected by the radiation. The dc conductivity of the Kapton increased by five orders of magnitude, while the dc conductivities of the Ultem and Mylar increased by less than an order of magnitude, due to the radiation. The observed radiation-generated changes in the ac electrical dissipations are explained in terms of known radiation-generated changes in the molecular structures of the three materials. A preliminary model relating the dc electrical conductivity and the unpaired electron density in the Kapton is proposed.

  14. A Tale of Two Electrons: Correlation at High Density

    CERN Document Server

    Loos, Pierre-François

    2010-01-01

    We review our recent progress in the determination of the high-density correlation energy $\\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom (hookium). We also present results regarding two electrons on the surface of a sphere (spherium), and two electrons trapped in a spherical box (ballium). We also show that, in the large-dimension limit, the high-density correlation energy of two opposite-spin electrons interacting {\\em via} a Coulomb potential is given by $\\Ec \\sim -1/(8D^2)$ for any radial external potential $V(r)$, where $D$ is the dimensionality of the space. This result explains the similarity of $\\Ec$ in the previous two-electron systems for $D=3$.

  15. Electronic Warfare M-on-N Digital Simulation Logging Requirements and HDF5: A Preliminary Analysis

    Science.gov (United States)

    2017-04-12

    E. Jarvis Electronic Warfare M-on- N Digital Simulation Logging Requirements and HDF5: A Preliminary Analysis Advanced Techniques Branch Tactical...12-04-2017 NRL Memorandum Report Electronic Warfare M-on- N Digital Simulation Logging Requirements and HDF5: A Preliminary Analysis Donald E...ELECTRONIC WARFARE M-ON- N DIGITAL SIMULATION LOGGING REQUIREMENTS AND HDF5: A PRELIMINARY ANALYSIS 1. INTRODUCTION HDF5 technology [Folk] has been

  16. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.

    Science.gov (United States)

    Ren, Haisheng; Provorse, Makenzie R; Bao, Peng; Qu, Zexing; Gao, Jiali

    2016-06-16

    Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.

  17. Ionospheric topside models compared with experimental electron density profiles

    Directory of Open Access Journals (Sweden)

    S. M. Radicella

    2005-06-01

    Full Text Available Recently an increasing number of topside electron density profiles has been made available to the scientific community on the Internet. These data are important for ionospheric modeling purposes, since the experimental information on the electron density above the ionosphere maximum of ionization is very scarce. The present work compares NeQuick and IRI models with the topside electron density profiles available in the databases of the ISIS2, IK19 and Cosmos 1809 satellites. Experimental electron content from the F2 peak up to satellite height and electron densities at fixed heights above the peak have been compared under a wide range of different conditions. The analysis performed points out the behavior of the models and the improvements needed to be assessed to have a better reproduction of the experimental results. NeQuick topside is a modified Epstein layer, with thickness parameter determined by an empirical relation. It appears that its performance is strongly affected by this parameter, indicating the need for improvements of its formulation. IRI topside is based on Booker's approach to consider two parts with constant height gradients. It appears that this formulation leads to an overestimation of the electron density in the upper part of the profiles, and overestimation of TEC.

  18. Dynamic density functional theory of solid tumor growth: Preliminary models

    Directory of Open Access Journals (Sweden)

    Arnaud Chauviere

    2012-03-01

    Full Text Available Cancer is a disease that can be seen as a complex system whose dynamics and growth result from nonlinear processes coupled across wide ranges of spatio-temporal scales. The current mathematical modeling literature addresses issues at various scales but the development of theoretical methodologies capable of bridging gaps across scales needs further study. We present a new theoretical framework based on Dynamic Density Functional Theory (DDFT extended, for the first time, to the dynamics of living tissues by accounting for cell density correlations, different cell types, phenotypes and cell birth/death processes, in order to provide a biophysically consistent description of processes across the scales. We present an application of this approach to tumor growth.

  19. Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz Ruiz, J.; White, A. E. [MIT-Plasma Science and Fusion Center, Cambridge, Massachusetts 02139 (United States); Ren, Y.; Guttenfelder, W.; Kaye, S. M.; Leblanc, B. P.; Mazzucato, E. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Lee, K. C. [National Fusion Research Institute, Daejeon (Korea, Republic of); Domier, C. W. [University of California at Davis, Davis, California 95616 (United States); Smith, D. R. [University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Yuh, H. [Nova Photonics, Inc., Princeton, New Jersey 08540 (United States)

    2015-12-15

    Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which is shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.

  20. Electron density and gas density measurements in a millimeter-wave discharge

    Energy Technology Data Exchange (ETDEWEB)

    Schaub, S. C., E-mail: sschaub@mit.edu; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J. [Plasma Science and Fusion Center, Massachusetts Institute of Technology 167 Albany St., Bldg. NW16, Cambridge, Massachusetts 02139 (United States)

    2016-08-15

    Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

  1. Density matrix theory for reductive electron transfer in DNA

    Energy Technology Data Exchange (ETDEWEB)

    Kleinekathoefer, Ulrich [Institut fuer Physik, Technische Universitaet Chemnitz, 09107 Chemnitz (Germany)]. E-mail: kleinekathoefer@physik.tu-chemnitz.de; Li Guangqi [Institut fuer Physik, Technische Universitaet Chemnitz, 09107 Chemnitz (Germany); Schreiber, Michael [Institut fuer Physik, Technische Universitaet Chemnitz, 09107 Chemnitz (Germany)

    2006-07-15

    Reductive electron transfer in DNA is investigated using the reduced density matrix formalism. For reductive electron transfer in DNA an electron donor is attached to the DNA. The photo-excitation of this donor by ultrashort laser pulses is described explicitly in the current investigation, as well as the transfer of the electron from the donor to the acceptor. In addition, the effect of an additional bridge molecule is studied. All these studies are performed using three different quantum master equations: a Markovian one and two non-Markovian ones derived from either a time-local or a time-nonlocal formalism. The deviations caused by these three different approaches are discussed.

  2. Electron-Acoustic Compressive Soliton and Electron Density Hole in Aurora

    Institute of Scientific and Technical Information of China (English)

    王德焴

    2003-01-01

    Electron-acoustic solitary waves have been studied in an electron-beam plasma system. It is found that the solution of compressive soliton only exists within a limited range of soliton velocity around the electron beam velocity. A compressive electron-acoustic soliton always accompanies with a cold electron density hole. This theoretical model is used to explain the ‘fast solitary wave' event observed by the FAST satellite in the midaltitude auroral zone.

  3. Determination of coronal temperatures from electron density profiles

    CERN Document Server

    Lemaire, J F

    2011-01-01

    The most popular method for determining coronal temperatures is the scale-height-method (shm). It is based on electron density profiles inferred from White Light (WL) brightness measurements of the corona during solar eclipses. This method has been applied to several published coronal electron density models. The calculated temperature distributions reach a maximum at r > 1.3 RS, and therefore do not satisfy one of the conditions for applying the shm method. Another method is the hydrostatic equilibrium method (hst), which enables coronal temperature distributions to be determined, providing solutions to the hydrostatic equilibrium equation. The temperature maximas using the hst method are almost equal to those obtained using the shm method, but the temperature peak is always at significantly lower altitude when the hst-method is used than when the shm-method is used. A third and more recently developed method, dyn, can be used for the same published electron density profiles. The temperature distributions ob...

  4. Electron density and plasma dynamics of a colliding plasma experiment

    Energy Technology Data Exchange (ETDEWEB)

    Wiechula, J., E-mail: wiechula@physik.uni-frankfurt.de; Schönlein, A.; Iberler, M.; Hock, C.; Manegold, T.; Bohlender, B.; Jacoby, J. [Plasma Physics Group, Institute of Applied Physics, Goethe University, 60438 Frankfurt am Main (Germany)

    2016-07-15

    We present experimental results of two head-on colliding plasma sheaths accelerated by pulsed-power-driven coaxial plasma accelerators. The measurements have been performed in a small vacuum chamber with a neutral-gas prefill of ArH{sub 2} at gas pressures between 17 Pa and 400 Pa and load voltages between 4 kV and 9 kV. As the plasma sheaths collide, the electron density is significantly increased. The electron density reaches maximum values of ≈8 ⋅ 10{sup 15} cm{sup −3} for a single accelerated plasma and a maximum value of ≈2.6 ⋅ 10{sup 16} cm{sup −3} for the plasma collision. Overall a raise of the plasma density by a factor of 1.3 to 3.8 has been achieved. A scaling behavior has been derived from the values of the electron density which shows a disproportionately high increase of the electron density of the collisional case for higher applied voltages in comparison to a single accelerated plasma. Sequences of the plasma collision have been taken, using a fast framing camera to study the plasma dynamics. These sequences indicate a maximum collision velocity of 34 km/s.

  5. C library for topological study of the electronic charge density.

    Science.gov (United States)

    Vega, David; Aray, Yosslen; Rodríguez, Jesús

    2012-12-05

    The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions.

  6. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2002-01-01

    Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

  7. The Structure of the Local Interstellar Medium V: Electron Densities

    CERN Document Server

    Redfield, Seth

    2008-01-01

    We present a comprehensive survey of CII* absorption detections toward stars within 100 pc in order to measure the distribution of electron densities present in the local interstellar medium (LISM). Using high spectral resolution observations of nearby stars obtained by GHRS and STIS onboard the Hubble Space Telescope, we identify 13 sight lines with 23 individual CII* absorption components, which provide electron density measurements, the vast majority of which are new. We employ several strategies to determine more accurate CII column densities from the saturated CII resonance line, including, constraints of the line width from the optically thin CII* line, constraints from independent temperature measurements of the LISM gas based on line widths of other ions, and third, using measured SII column densities as a proxy for CII column densities. The sample of electron densities appears consistent with a log-normal distribution and an unweighted mean value of n_e(CII_SII) = 0.11^+0.10_-0.05 cm^-3. Seven indivi...

  8. Charge, density and electron temperature in a molecular ultracold plasma

    CERN Document Server

    Rennick, C J; Ortega-Arroyo, J; Godin, P J; Grant, E R

    2009-01-01

    A Rydberg gas of NO entrained in a supersonic molecular beam releases electrons as it evolves to form an ultracold plasma. The size of this signal, compared with that extracted by the subsequent application of a pulsed electric field, determines the absolute magnitude of the plasma charge. This information, combined with the number density of ions, supports a simple thermochemical model that explains the evolution of the plasma to an ultracold electron temperature.

  9. Analysis of the IMAGE RPI electron density data and CHAMP plasmasphere electron density reconstructions with focus on plasmasphere modelling

    Science.gov (United States)

    Gerzen, T.; Feltens, J.; Jakowski, N.; Galkin, I.; Reinisch, B.; Zandbergen, R.

    2016-09-01

    The electron density of the topside ionosphere and the plasmasphere contributes essentially to the overall Total Electron Content (TEC) budget affecting Global Navigation Satellite Systems (GNSS) signals. The plasmasphere can cause half or even more of the GNSS range error budget due to ionospheric propagation errors. This paper presents a comparative study of different plasmasphere and topside ionosphere data aiming at establishing an appropriate database for plasmasphere modelling. We analyze electron density profiles along the geomagnetic field lines derived from the Imager for Magnetopause-to-Aurora Global Exploration (IMAGE) satellite/Radio Plasma Imager (RPI) records of remote plasma sounding with radio waves. We compare these RPI profiles with 2D reconstructions of the topside ionosphere and plasmasphere electron density derived from GNSS based TEC measurements onboard the Challenging Minisatellite Payload (CHAMP) satellite. Most of the coincidences between IMAGE profiles and CHAMP reconstructions are detected in the region with L-shell between 2 and 5. In general the CHAMP reconstructed electron densities are below the IMAGE profile densities, with median of the CHAMP minus IMAGE residuals around -588 cm-3. Additionally, a comparison is made with electron densities derived from passive radio wave RPI measurements onboard the IMAGE satellite. Over the available 2001-2005 period of IMAGE measurements, the considered combined data from the active and passive RPI operations cover the region within a latitude range of ±60°N, all longitudes, and an L-shell ranging from 1.2 to 15. In the coincidence regions (mainly 2 ⩽ L ⩽ 4), we check the agreement between available active and passive RPI data. The comparison shows that the measurements are well correlated, with a median residual of ∼52 cm-3. The RMS and STD values of the relative residuals are around 22% and 21% respectively. In summary, the results encourage the application of IMAGE RPI data for

  10. Measurement of D-region electron density by partial reflections

    Science.gov (United States)

    Olsen, R. O.; Mott, D. L.; Gammill, B. G.

    1978-01-01

    Measurements of electron density in the lower ionosphere were made at White Sands Missile Range throughout the STRATCOM VIII launch day using a partial-reflection sounder. Information regarding the sounder's antenna pattern was gained from the passage of the balloon over the array.

  11. Extreme atmospheric electron densities created by extensive air showers

    Science.gov (United States)

    Rutjes, Casper; Camporeale, Enrico; Ebert, Ute; Buitink, Stijn; Scholten, Olaf; Trinh, Gia

    2016-04-01

    A sufficient density of free electrons and strong electric fields are the basic requirements to start any electrical discharge. In the context of thunderstorm discharges it has become clear that in addition droplets and or ice particles are required to enhance the electric field to values above breakdown. In our recent study [1] we have shown that these three ingredients have to interplay to allow for lightning inception, triggered by an extensive air shower event. The extensive air showers are a very stochastic natural phenomenon, creating highly coherent bursts of extreme electron density in our atmosphere. Predicting these electron density bursts accurately one has to take the uncertainty of the input variables into account. To this end we use uncertainty quantification methods, like in [2], to post-process our detailed Monte Carlo extensive air shower simulations, done with the CORSIKA [3] software package, which provides an efficient and elegant way to determine the distribution of the atmospheric electron density enhancements. We will present the latest results. [1] Dubinova, A., Rutjes, C., Ebert, E., Buitink, S., Scholten, O., and Trinh, G. T. N. "Prediction of Lightning Inception by Large Ice Particles and Extensive Air Showers." PRL 115 015002 (2015) [2] G.J.A. Loeven, J.A.S. Witteveen, H. Bijl, Probabilistic collocation: an efficient nonintrusive approach for arbitrarily distributed parametric uncertainties, 45th AIAA Aerospace Sciences Meeting, Reno, Nevada, 2007, AIAA-2007-317 [3] Heck, Dieter, et al. CORSIKA: A Monte Carlo code to simulate extensive air showers. No. FZKA-6019. 1998.

  12. Covariance and correlation estimation in electron-density maps.

    Science.gov (United States)

    Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo; Moliterni, Anna; Rizzi, Rosanna

    2012-03-01

    Quite recently two papers have been published [Giacovazzo & Mazzone (2011). Acta Cryst. A67, 210-218; Giacovazzo et al. (2011). Acta Cryst. A67, 368-382] which calculate the variance in any point of an electron-density map at any stage of the phasing process. The main aim of the papers was to associate a standard deviation to each pixel of the map, in order to obtain a better estimate of the map reliability. This paper deals with the covariance estimate between points of an electron-density map in any space group, centrosymmetric or non-centrosymmetric, no matter the correlation between the model and target structures. The aim is as follows: to verify if the electron density in one point of the map is amplified or depressed as an effect of the electron density in one or more other points of the map. High values of the covariances are usually connected with undesired features of the map. The phases are the primitive random variables of our probabilistic model; the covariance changes with the quality of the model and therefore with the quality of the phases. The conclusive formulas show that the covariance is also influenced by the Patterson map. Uncertainty on measurements may influence the covariance, particularly in the final stages of the structure refinement; a general formula is obtained taking into account both phase and measurement uncertainty, valid at any stage of the crystal structure solution.

  13. Relations among several nuclear and electronic density functional reactivity indexes

    Science.gov (United States)

    Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel

    2003-11-01

    An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

  14. Electron Momentum Density and Phase Transition in ZnS

    Directory of Open Access Journals (Sweden)

    N. Munjal

    2013-01-01

    Full Text Available The electron momentum density distribution and phase transition in ZnS are reported in this paper. The calculations are performed on the basis of density functional theory (DFT based on the linear combination of atomic orbitals (LCAO method. To compare the theoretical Compton profile, the measurement on polycrystalline ZnS has been made using a Compton spectrometer employing 59.54 keV gamma rays. The spherically averaged theoretical Compton profile is in agreement with the measurement. On the basis of equal valence-electron-density Compton profiles, it is found that ZnS is less covalent as compared to ZnSe. The present study suggests zincblende (ZB to rocksalt (RS phase transition at 13.7 GPa. The calculated transition pressure is found in good agreement with the previous investigations.

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

    Science.gov (United States)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wiezorek, Jorg [Univ. of Pittsburgh, PA (United States)

    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

  17. Maps for electron cloud density in Large Hadron Collider dipoles

    Directory of Open Access Journals (Sweden)

    T. Demma

    2007-11-01

    Full Text Available The generation of a quasistationary electron cloud inside the beam pipe through beam-induced multipacting processes has become an area of intensive study. The analyses performed so far have been based on heavy computer simulations taking into account photoelectron production, secondary emission, electron dynamics, and space charge effects, providing a detailed description of the electron-cloud evolution. Iriso and Peggs [U. Iriso and S. Peggs, Phys. Rev. ST Accel. Beams 8, 024403 (2005PRABFM1098-440210.1103/PhysRevSTAB.8.024403] have shown that, for the typical parameters of RHIC, the bunch-to-bunch evolution of the average electron-cloud density at a point can be represented by a cubic map. Simulations based on this map formalism are orders of magnitude faster compared to those based on standard particle tracking codes. In this communication we show that the map formalism is also applicable to the case of the Large Hadron Collider (LHC, and that, in particular, it reproduces the average electron-cloud densities computed using a reference code to within ∼15% for general LHC bunch filling patterns. We also illustrate the dependence of the polynomial map coefficients on the physical parameters affecting the electron cloud (secondary emission yield, bunch charge, bunch spacing, etc..

  18. Ultraviolet Free Electron Laser Facility preliminary design report

    Energy Technology Data Exchange (ETDEWEB)

    Ben-Zvi, I. [ed.

    1993-02-01

    This document, the Preliminary Design Report (PDR) for the Brookhaven Ultraviolet Free Electron Laser (UV FEL) facility, describes all the elements of a facility proposed to meet the needs of a research community which requires ultraviolet sources not currently available as laboratory based lasers. Further, for these experiments, the requisite properties are not extant in either the existing second or upcoming third generation synchrotron light sources. This document is the result of our effort at BNL to identify potential users, determine the requirements of their experiments, and to design a facility which can not only satisfy the existing need, but have adequate flexibility for possible future extensions as need dictates and as evolving technology allows. The PDR is comprised of three volumes. In this, the first volume, background for the development of the proposal is given, including descriptions of the UV FEL facility, and representative examples of the science it was designed to perform. Discussion of the limitations and potential directions for growth are also included. A detailed description of the facility design is then provided, which addresses the accelerator, optical, and experimental systems. Information regarding the conventional construction for the facility is contained in an addendum to volume one (IA).

  19. Ultraviolet Free Electron Laser Facility preliminary design report

    Energy Technology Data Exchange (ETDEWEB)

    Ben-Zvi, I. (ed.)

    1993-02-01

    This document, the Preliminary Design Report (PDR) for the Brookhaven Ultraviolet Free Electron Laser (UV FEL) facility, describes all the elements of a facility proposed to meet the needs of a research community which requires ultraviolet sources not currently available as laboratory based lasers. Further, for these experiments, the requisite properties are not extant in either the existing second or upcoming third generation synchrotron light sources. This document is the result of our effort at BNL to identify potential users, determine the requirements of their experiments, and to design a facility which can not only satisfy the existing need, but have adequate flexibility for possible future extensions as need dictates and as evolving technology allows. The PDR is comprised of three volumes. In this, the first volume, background for the development of the proposal is given, including descriptions of the UV FEL facility, and representative examples of the science it was designed to perform. Discussion of the limitations and potential directions for growth are also included. A detailed description of the facility design is then provided, which addresses the accelerator, optical, and experimental systems. Information regarding the conventional construction for the facility is contained in an addendum to volume one (IA).

  20. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: fundamentals.

    Science.gov (United States)

    Diestler, D J

    2012-03-22

    The Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (j(e)), =1/2∫dR[Δ(b) (x;R) - Δ(a) (x;R)] even though the electrons certainly move in response to the movement of the nuclei. This article, the first of a pair, proposes a quantum-mechanical "coupled-channels" (CC) theory that allows the approximate extraction of j(e) from the electronically adiabatic BO wave function . The CC theory is detailed for H(2)(+), in which case j(e) can be resolved into components associated with two channels α (=a,b), each of which corresponds to the "collision" of an "internal" atom α (proton a or b plus electron) with the other nucleus β (proton b or a). The dynamical role of the electron, which accommodates itself instantaneously to the motion of the nuclei, is submerged in effective electronic probability (population) densities, Δ(α), associated with each channel (α). The Δ(α) densities are determined by the (time-independent) BO electronic energy eigenfunction, which depends parametrically on the configuration of the nuclei, the motion of which is governed by the usual BO nuclear Schrödinger equation. Intuitively appealing formal expressions for the electronic flux density are derived for H(2)(+).

  1. The electron density of Saturn's magnetosphere

    Directory of Open Access Journals (Sweden)

    M. W. Morooka

    2009-07-01

    Full Text Available We have investigated statistically the electron density below 5 cm−3 in the magnetosphere of Saturn (7–80 RS, Saturn radii using 44 orbits of the floating potential data from the RPWS Langmuir probe (LP onboard Cassini. The density distribution shows a clear dependence on the distance from the Saturnian rotation axis (√X2+Y2 as well as on the distance from the equatorial plane (|Z|, indicating a disc-like structure. From the characteristics of the density distribution, we have identified three regions: the extension of the plasma disc, the magnetodisc region, and the lobe regions. The plasma disc region is at L<15, where L is the radial distance to the equatorial crossing of the dipole magnetic field line, and confined to |Z|<5 RS. The magnetodisc is located beyond L=15, and its density has a large variability. The variability has quasi-periodic characteristics with a periodicity corresponding to the planetary rotation. For Z>15 RS, the magnetospheric density distribution becomes constant in Z. However, the density still varies quasi-periodically with the planetary rotation also in this region. In fact, the quasi-periodic variation has been observed all over the magnetosphere beyond L=15. The region above Z=15 RS is identified as the lobe region. We also found that the magnetosphere can occasionally move latitudinally under the control of the density in the magnetosphere and the solar wind. From the empirical distributions of the electron densities obtained in this study, we have constructed an electron density model of the Saturnian nightside magnetosphere beyond 7 RS. The obtained model can well reproduce the observed density distribution, and can thus be useful for magnetospheric modelling studies.

  2. Crystal structure and electron density distribution in niobium carbide

    Energy Technology Data Exchange (ETDEWEB)

    Will, G.; Platzbecker, R. [Bonn Univ. (Germany). Abt. fuer Mineralogie und Kristallographie

    2001-09-01

    In this paper the bonding properties, e. g. the charge distribution between the atoms and the deformation of niobium carbide densities have been studied. The crystal studied had the composition NbC{sub 0.98}. Careful and redundant data collection (74 unique reflections out of 2087 reflections measured) gave the basis for a detailed study. IAM models (independent atom model), high order and multipole refinements were made resulting in R values of R=0.4% and R=0.07%. In the corresponding deformation density maps electron accumulations between the niobium atoms were detected, but no bonding to the carbon atoms. (orig.)

  3. Electronic properties of solids excited with intermediate laser power densities

    Science.gov (United States)

    Sirotti, Fausto; Tempo Beamline Team

    Intermediate laser power density up to about 100 GW/cm2 is below the surface damage threshold is currently used to induce modification in the physical properties on short time scales. The absorption of a short laser pulse induces non-equilibrium electronic distributions followed by lattice-mediated equilibrium taking place only in the picosecond range. The role of the hot electrons is particularly important in several domains as for example fast magnetization and demagnetization processes, laser induced phase transitions, charge density waves. Angular resolved photoelectron spectroscopy measuring directly energy and momentum of electrons is the most adapted tool to study the electronic excitations at short time scales during and after fast laser excitations. The main technical problem is the space charge created by the pumping laser pulse. I will present angular resolved multiphoton photoemission results obtained with 800 nm laser pulses showing how space charge electrons emitted during fast demagnetization processes can be measured. Unable enter Affiliation: CNRS-SOLEIL Synchrotron L'Orme des Merisiers , Saint Aubin 91192 Gif sur Yvette France.

  4. Transport at low electron density in the two-dimensional electron gas of silicon MOSFETs

    NARCIS (Netherlands)

    Heemskerk, Richard

    1998-01-01

    his thesis contains the result of an experimental study on the transport properties of high quality Si MOSFETs at low temperatures. A metalinsulator transition is found at a critical electron density. The electrons in the inversion layer of a silicon MOSFET are trapped in a potential well at the Si-

  5. Influence of electron screening on electron capture rate under high density of stellar interior

    Institute of Scientific and Technical Information of China (English)

    罗志全; 彭秋和

    1996-01-01

    The influence of electron screening on electron capture rate in strong screening is investigated, in which the Gamow-Teller resonance transition is considered and the matrix elements for the resonance transition are calculated on the basis of a shell model. The effect of electron screening on electron capture by 56Co is discussed. It is shown that the screening decreases evidently the capture rates in lower temperature and higher density. The effect of electron screening on other nuclear capture rates is estimated. The conclusion derived may influence the research for late stellar evolution and supernova explosion.

  6. Analysis of homogeneity of 2D electron gas at decreasing of electron density

    OpenAIRE

    Sherstobitov, A. A.; Minkov, G. M.; Germanenko, A. V.; Rut, O. E.; Soldatov, I. V.; Zvonkov, B. N.

    2010-01-01

    We investigate the gate voltage dependence of capacitance of a system gate - 2D electron gas (C-Vg). The abrupt drop of capacitance at decreasing concentration was found. The possible reasons of this drop, namely inhomogeneity of electron density distribution and serial resistance of 2D electron gas are discussed. Simultaneous analysis of gate voltage dependences of capacitance and resistance has shown that in heavily doped 2D systems the main role in the drop of capacitance at decreasing con...

  7. Excitations and benchmark ensemble density functional theory for two electrons

    CERN Document Server

    Pribram-Jones, Aurora; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A

    2014-01-01

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  8. Excitations and benchmark ensemble density functional theory for two electrons

    Energy Technology Data Exchange (ETDEWEB)

    Pribram-Jones, Aurora; Burke, Kieron [Department of Chemistry, University of California-Irvine, Irvine, California 92697 (United States); Yang, Zeng-hui; Ullrich, Carsten A. [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States); Trail, John R.; Needs, Richard J. [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom)

    2014-05-14

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  9. Driving Plasmaspheric Electron Density Simulations During Geomagnetic Storms

    Science.gov (United States)

    De Pascuale, S.; Kletzing, C.; Jordanova, V.; Goldstein, J.; Wygant, J. R.; Thaller, S. A.

    2015-12-01

    We test global convection electric field models driving plasmaspheric electron density simulations (RAM-CPL) during geomagnetic storms with in situ measurements provided by the Van Allen Probes (RBSP). RAM-CPL is the cold plasma component of the ring-current atmosphere interactions suite (RAM-SCB) and describes the evolution of plasma density in the magnetic equatorial plane near Earth. Geomagnetic events observed by the RBSP satellites in different magnetic local time (MLT) sectors enable a comparison of local asymmetries in the input electric field and output densities of these simulations. Using a fluid MHD approach, RAM-CPL reproduces core plasmaspheric densities (L<4) to less than 1 order of magnitude difference. Approximately 80% of plasmapause crossings, defined by a low-density threshold, are reproduced to within a mean radial difference of 0.6 L. RAM-CPL, in conjunction with a best-fit driver, can be used in other studies as an asset to predict density conditions in locations distant from RBSP orbits of interest.

  10. Plasma actuator electron density measurement using microwave perturbation method

    Energy Technology Data Exchange (ETDEWEB)

    Mirhosseini, Farid; Colpitts, Bruce [Electrical and Computer Engineering, University of New Brunswick, Fredericton, New Brunswick E3B 5A3 (Canada)

    2014-07-21

    A cylindrical dielectric barrier discharge plasma under five different pressures is generated in an evacuated glass tube. This plasma volume is located at the center of a rectangular copper waveguide cavity, where the electric field is maximum for the first mode and the magnetic field is very close to zero. The microwave perturbation method is used to measure electron density and plasma frequency for these five pressures. Simulations by a commercial microwave simulator are comparable to the experimental results.

  11. Density functional calculation of many-electron systems in cartesian coordinate grid

    CERN Document Server

    Roy, Amlan K

    2011-01-01

    A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by means of a Fourier convolution technique. All two-body potentials (including exchange-correlation (XC)) are constructed directly on real grid, while their corresponding matrix elements are computed from numerical integration. Detailed systematic investigation is made for a representative set of atoms/molecules through a number of properties like total energies, component energies, ionization energies, orbital energies, etc. Two nonlocal XC functionals (FT97 and PBE) are considered for pseudopotential calculation of 35 species while preliminary all-electron results are reported for 6 atoms using the LDA XC density functional. Comparison with literature results, wherever possible, exhibits near-complete agreement. This offers a simple efficient route towards accurate reliable...

  12. A Reexamination of Electron Density Diagnostics for Ionized Gaseous Nebulae

    CERN Document Server

    Wang, W; Zhang, Y; Barlow, M J

    2004-01-01

    We present a comparison of electron densities derived from optical forbidden line diagnostic ratios for a sample of over a hundred nebulae. We consider four density indicators, the [O II] $\\lambda3729/\\lambda3726$, [S II] $\\lambda6716/\\lambda6731$, [Cl III] $\\lambda5517/\\lambda5537$ and [Ar IV] $\\lambda4711/\\lambda4740$ doublet ratios. Except for a few H II regions for which data from the literature were used, diagnostic line ratios were derived from our own high quality spectra. For the [O II] doublet ratio, we find that our default atomic data set, consisting of transition probabilities (Aij) from Zeippen (1982} and collision strengths from Pradhan (1976), fit the observations well, although at high electron densities, the [O II]doublet ratio yields densities systematically lower than those given by the [S II] doublet ratio, suggesting that the ratio of Aij of the [O II] doublet,$A(\\lambda3729)/A(\\lambda3726)$, given by Zeippen (1982) may need to be revised upwards by ~6%. Our analysis also shows that the m...

  13. Time-resolved electron density and electron temperature measurements in nanosecond pulse discharges in helium

    Science.gov (United States)

    Roettgen, A.; Shkurenkov, I.; Simeni Simeni, M.; Petrishchev, V.; Adamovich, I. V.; Lempert, W. R.

    2016-10-01

    Thomson scattering is used to study temporal evolution of electron density and electron temperature in nanosecond pulse discharges in helium sustained in two different configurations, (i) diffuse filament discharge between two spherical electrodes, and (ii) surface discharge over plane quartz surface. In the diffuse filament discharge, the experimental results are compared with the predictions of a 2D plasma fluid model. Electron densities are put on an absolute scale using pure rotational Raman spectra in nitrogen, taken without the plasma, for calibration. In the diffuse filament discharge, electron density and electron temperature increase rapidly after breakdown, peaking at n e  ≈  3.5 · 1015 cm-3 and T e  ≈  4.0 eV. After the primary discharge pulse, both electron density and electron temperature decrease (to n e ~ 1014 cm-3 over ~1 µs and to T e ~ 0.5 eV over ~200 ns), with a brief transient rise produced by the secondary discharge pulse. At the present conditions, the dominant recombination mechanism is dissociative recombination of electrons with molecular ions, \\text{He}2+ . In the afterglow, the electron temperature does not relax to gas temperature, due to superelastic collisions. Electron energy distribution functions (EEDFs) inferred from the Thomson scattering spectra are nearly Maxwellian, which is expected at high ionization fractions, when the shape of EEDF is controlled primarily by electron-electron collisions. The kinetic model predictions agree well with the temporal trends detected in the experiment, although peak electron temperature and electron density are overpredicted. Heavy species temperature predicted during the discharge and the early afterglow remains low and does not exceed T  =  400 K, due to relatively slow quenching of metastable He* atoms in two-body and three-body processes. In the surface discharge, peak electron density and electron temperature are n e  ≈  3 · 1014 cm3 and T e

  14. A real-space stochastic density matrix approach for density functional electronic structure.

    Science.gov (United States)

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

  15. Electronic density of states in sequence dependent DNA molecules

    Science.gov (United States)

    de Oliveira, B. P. W.; Albuquerque, E. L.; Vasconcelos, M. S.

    2006-09-01

    We report in this work a numerical study of the electronic density of states (DOS) in π-stacked arrays of DNA single-strand segments made up from the nucleotides guanine G, adenine A, cytosine C and thymine T, forming a Rudin-Shapiro (RS) as well as a Fibonacci (FB) polyGC quasiperiodic sequences. Both structures are constructed starting from a G nucleotide as seed and following their respective inflation rules. Our theoretical method uses Dyson's equation together with a transfer-matrix treatment, within an electronic tight-binding Hamiltonian model, suitable to describe the DNA segments modelled by the quasiperiodic chains. We compared the DOS spectra found for the quasiperiodic structure to those using a sequence of natural DNA, as part of the human chromosome Ch22, with a remarkable concordance, as far as the RS structure is concerned. The electronic spectrum shows several peaks, corresponding to localized states, as well as a striking self-similar aspect.

  16. Quasi-classical theory of electronic flux density in electronically adiabatic molecular processes.

    Science.gov (United States)

    Diestler, D J

    2012-11-26

    The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic systems are frustrated by technical barriers. An alternative "quasi-classical" approach, which eliminates the explicit quantum dynamics of the electrons within a classical framework, yet retains the quantum character of the nuclear motion, appears capable of yielding EFDs for arbitrarily complex systems. Quasi-classical formulas for the EFD in simple systems agree with corresponding coupled-channels formulas. Results of the application of the new quasi-classical formula for the EFD to a model triatomic system indicate the potential of the quasi-classical scheme to elucidate the dynamical role of electrons in electronically adiabatic processes in more complex multiparticle systems.

  17. First test of BNL electron beam ion source with high current density electron beam

    Science.gov (United States)

    Pikin, Alexander; Alessi, James G.; Beebe, Edward N.; Shornikov, Andrey; Mertzig, Robert; Wenander, Fredrik; Scrivens, Richard

    2015-01-01

    A new electron gun with electrostatic compression has been installed at the Electron Beam Ion Source (EBIS) Test Stand at BNL. This is a collaborative effort by BNL and CERN teams with a common goal to study an EBIS with electron beam current up to 10 A, current density up to 10,000 A/cm2 and energy more than 50 keV. Intensive and pure beams of heavy highly charged ions with mass-to-charge ratio heavy ion research facilities including NASA Space Radiation Laboratory (NSRL) at BNL and HIE-ISOLDE at CERN. With a multiampere electron gun, the EBIS should be capable of delivering highly charged ions for both RHIC facility applications at BNL and for ISOLDE experiments at CERN. Details of the electron gun simulations and design, and the Test EBIS electrostatic and magnetostatic structures with the new electron gun are presented. The experimental results of the electron beam transmission are given.

  18. Rocket-borne measurements of electron temperature and density with the Electron Retarding Potential Analyzer instrument

    Science.gov (United States)

    Cohen, I. J.; Widholm, M.; Lessard, M. R.; Riley, P.; Heavisides, J.; Moen, J. I.; Clausen, L. B. N.; Bekkeng, T. A.

    2016-07-01

    Determining electron temperature in the ionosphere is a fundamentally important measurement for space science. Obtaining measurements of electron temperatures at high altitudes (>700 km) is difficult because of limitations on ground-based radar and classic spacecraft instrumentation. In light of these limitations, the rocket-borne Electron Retarding Potential Analyzer (ERPA) was developed to allow for accurate in situ measurement of ionospheric electron temperature with a simple and low-resource instrument. The compact ERPA, a traditional retarding potential analyzer with multiple baffle collimators, allows for a straightforward calculation of electron temperature. Since its first mission in 2004, it has amassed significant flight heritage and obtained data used in multiple studies investigating a myriad of phenomena related to magnetosphere-ionosphere coupling. In addition to highlighting the scientific contributions of the ERPA instrument, this paper outlines its theory and operation, the methodology used to obtain electron temperature measurements, and a comparative study suggesting that the ERPA can also provide electron density measurements.

  19. Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

    Energy Technology Data Exchange (ETDEWEB)

    Bajaj, Sanyam, E-mail: bajaj.10@osu.edu; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Reza, Shahed; Chumbes, Eduardo M. [Raytheon Integrated Defense Systems, Andover, Massachusetts 01810 (United States); Khurgin, Jacob [Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Rajan, Siddharth [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Department of Material Science and Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)

    2015-10-12

    We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10{sup 7 }cm/s at a low sheet charge density of 7.8 × 10{sup 11 }cm{sup −2}. An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs.

  20. Electron densities and alkali atoms in exoplanet atmospheres

    Energy Technology Data Exchange (ETDEWEB)

    Lavvas, P. [GSMA, Université de Reims Champagne Ardenne, CNRS UMR 7331, Reims, 51687 France (France); Koskinen, T.; Yelle, R. V., E-mail: panayotis.lavvas@univ-reims.fr [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85719 (United States)

    2014-11-20

    We describe a detailed study on the properties of alkali atoms in extrasolar giant planets, and specifically focus on their role in generating the atmospheric free electron densities, as well as their impact on the transit depth observations. We focus our study on the case of HD 209458b, and we show that photoionization produces a large electron density in the middle atmosphere that is about two orders of magnitude larger than the density anticipated from thermal ionization. Our purely photochemical calculations, though, result in a much larger transit depth for K than observed for this planet. This result does not change even if the roles of molecular chemistry and excited state chemistry are considered for the alkali atoms. In contrast, the model results for the case of exoplanet XO-2b are in good agreement with the available observations. Given these results we discuss other possible scenarios, such as changes in the elemental abundances, changes in the temperature profiles, and the possible presence of clouds, which could potentially explain the observed HD 209458b alkali properties. We find that most of these scenarios cannot explain the observations, with the exception of a heterogeneous source (i.e., clouds or aerosols) under specific conditions, but we also note the discrepancies among the available observations.

  1. Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

    NARCIS (Netherlands)

    Velders, G.J.M.; Feil, D.

    1989-01-01

    Quantum-chemical density-functional theory (DFT) calculations, using the local-density approximation (LDA), have been performed for hydrogen-bounded silicon clusters to determine the electron density distribution of the Si-Si bond. The density distribution in the bonding region is compared with calc

  2. Diagnosis of Unmagnetized Plasma Electron Number Density and Electron-neutral Collision Frequency by Using Microwave

    Institute of Scientific and Technical Information of China (English)

    Yuan Zhongcai; Shi Jiaming; Xu Bo

    2005-01-01

    The plasma diagnostic method using the transmission attenuation of microwaves at double frequencies (PDMUTAMDF) indicates that the frequency and the electron-neutral collision frequency of the plasma can be deduced by utilizing the transmission attenuation of microwaves at two neighboring frequencies in a non-magnetized plasma. Then the electron density can be obtained from the plasma frequency. The PDMUTAMDF is a simple method to diagnose the plasma indirectly. In this paper, the interaction of electromagnetic waves and the plasma is analyzed. Then, based on the attenuation and the phase shift of a microwave in the plasma, the principle of the PDMUTAMDF is presented. With the diagnostic method, the spatially mean electron density and electron collision frequency of the plasma can be obtained. This method is suitable for the elementary diagnosis of the atmospheric-pressure plasma.

  3. Communication: Investigation of the electron momentum density distribution of nanodiamonds by electron energy-loss spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Zhenbao; Yang, Bing; Lin, Yangming; Su, Dangsheng, E-mail: dssu@imr.ac.cn [Shenyang National Laboratory of Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Wenhua Road 72, Shenyang 110016 (China)

    2015-12-07

    The electron momentum distribution of detonation nanodiamonds (DND) was investigated by recording electron energy-loss spectra at large momentum transfer in the transmission electron microscope (TEM), which is known as electron Compton scattering from solid (ECOSS). Compton profile of diamond film obtained by ECOSS was found in good agreement with prior photon experimental measurement and theoretical calculation that for bulk diamond. Compared to the diamond film, the valence Compton profile of DND was found to be narrower, which indicates a more delocalization of the ground-state charge density for the latter. Combining with other TEM characterizations such as high-resolution transmission electron spectroscopy, diffraction, and energy dispersive X-ray spectroscopy measurements, ECOSS was shown to be a great potential technique to study ground-state electronic properties of nanomaterials.

  4. Electron density and electron temperature measurements in nanosecond pulse discharges over liquid water surface

    Science.gov (United States)

    Simeni Simeni, M.; Roettgen, A.; Petrishchev, V.; Frederickson, K.; Adamovich, I. V.

    2016-12-01

    Time-resolved electron density, electron temperature, and gas temperature in nanosecond pulse discharges in helium and O2-He mixtures near liquid water surface are measured using Thomson/pure rotational Raman scattering, in two different geometries, (a) ‘diffuse filament’ discharge between a spherical high-voltage electrode and a grounded pin electrode placed in a reservoir filled with distilled water, with the tip exposed, and (b) dielectric barrier discharge between the high-voltage electrode and the liquid water surface. A diffuse plasma filament generated between the electrodes in helium during the primary discharge pulse exhibits noticeable constriction during the secondary discharge pulse several hundred ns later. Adding oxygen to the mixture reduces the plasma filament diameter and enhances constriction during the secondary pulse. In the dielectric barrier discharge, diffuse volumetric plasma occupies nearly the entire space between the high voltage electrode and the liquid surface, and extends radially along the surface. In the filament discharge in helium, adding water to the container results in considerable reduction of plasma lifetime compared to the discharge in dry helium, by about an order of magnitude, indicating rapid electron recombination with water cluster ions. Peak electron density during the pulse is also reduced, by about a factor of two, likely due to dissociative attachment to water vapor during the discharge pulse. These trends become more pronounced as oxygen is added to the mixture, which increases net rate of dissociative attachment. Gas temperature during the primary discharge pulse remains near room temperature, after which it increases up to T ~ 500 K over 5 µs and decays back to near room temperature before the next discharge pulse several tens of ms later. As expected, electron density and electron temperature in diffuse DBD plasmas are considerably lower compared to peak values in the filament discharge. Use of Thomson

  5. Accuracy of cutoff probe for measuring electron density: simulation and experiment

    Science.gov (United States)

    Kim, Dae-Woong; You, Shin-Jae; Kim, Si-June; Lee, Jang-Jae; Kim, Jung-Hyung; Oh, Wang-Yuhl

    2016-09-01

    The electron density has been used for characterizing the plasma for basic research as well as industrial application. To measure the exact electron density, various type of microwave probe has been developed and improved. The cutoff probe is a promising technique inferring the electron density from the plasma resonance peak on the transmission spectrum. In this study, we present the accuracy of electron density inferred from cutoff probe. The accuracy was investigated by electromagnetic simulation and experiment. The discrepancy between the electron densities from the cutoff probe and other sophisticated microwave probes were investigated and discussed. We found that the cutoff probe has good accuracy in inferred electron density. corresponding author.

  6. Electron star birth: a continuous phase transition at nonzero density.

    Science.gov (United States)

    Hartnoll, Sean A; Petrov, Pavel

    2011-03-25

    We show that charged black holes in anti-de Sitter spacetime can undergo a third-order phase transition at a critical temperature in the presence of charged fermions. In the low temperature phase, a fraction of the charge is carried by a fermion fluid located a finite distance from the black hole. In the zero temperature limit, the black hole is no longer present and all charge is sourced by the fermions. The solutions exhibit the low temperature entropy density scaling s~T(2/z) anticipated from the emergent IR criticality of recently discussed electron stars.

  7. Electronic Density Approaches to the Energetics of Noncovalent Interactions

    Directory of Open Access Journals (Sweden)

    Peter Politzer

    2004-04-01

    Full Text Available Abstract: We present an overview of procedures that have been developed to compute several energetic quantities associated with noncovalent interactions. These formulations involve numerical integration over appropriate electronic densities. Our focus is upon the electrostatic interaction between two unperturbed molecules, the effect of the polarization of each charge distribution by the other, and the total energy of interaction. The expression for the latter is based upon the Hellmann-Feynman theorem. Applications to a number of systems are discussed; among them are dimers of uracil and interacting pairs of molecules in the crystal lattice of the energetic compound RDX.

  8. Electron temperature and density probe for small aeronomy satellites

    Energy Technology Data Exchange (ETDEWEB)

    Oyama, K.-I. [Plasma and Space Science Center, National Cheng Kung University, Tainan, Taiwan (China); Institute of Space and Plasma Sciences, National Cheng Kung University, Tainan, Taiwan (China); International Center for Space Weather Study and education, Kyushu University, Fukuoka (Japan); Hsu, Y. W.; Jiang, G. S.; Chen, W. H.; Liu, W. T. [Plasma and Space Science Center, National Cheng Kung University, Tainan, Taiwan (China); Cheng, C. Z.; Fang, H. K. [Plasma and Space Science Center, National Cheng Kung University, Tainan, Taiwan (China); Institute of Space and Plasma Sciences, National Cheng Kung University, Tainan, Taiwan (China)

    2015-08-15

    A compact and low power consumption instrument for measuring the electron density and temperature in the ionosphere has been developed by modifying the previously developed Electron Temperature Probe (ETP). A circuit block which controls frequency of the sinusoidal signal is added to the ETP so that the instrument can measure both T{sub e} in low frequency mode and N{sub e} in high frequency mode from the floating potential shift of the electrode. The floating potential shift shows a minimum at the upper hybrid resonance frequency (f{sub UHR}). The instrument which is named “TeNeP” can be used for tiny satellites which do not have enough conductive surface area for conventional DC Langmuir probe measurements. The instrument also eliminates the serious problems associated with the contamination of satellite surface as well as the sensor electrode.

  9. Electron temperature and density probe for small aeronomy satellites

    Science.gov (United States)

    Oyama, K.-I.; Hsu, Y. W.; Jiang, G. S.; Chen, W. H.; Cheng, C. Z.; Fang, H. K.; Liu, W. T.

    2015-08-01

    A compact and low power consumption instrument for measuring the electron density and temperature in the ionosphere has been developed by modifying the previously developed Electron Temperature Probe (ETP). A circuit block which controls frequency of the sinusoidal signal is added to the ETP so that the instrument can measure both Te in low frequency mode and Ne in high frequency mode from the floating potential shift of the electrode. The floating potential shift shows a minimum at the upper hybrid resonance frequency (fUHR). The instrument which is named "TeNeP" can be used for tiny satellites which do not have enough conductive surface area for conventional DC Langmuir probe measurements. The instrument also eliminates the serious problems associated with the contamination of satellite surface as well as the sensor electrode.

  10. Modulator simulations for coherent electron cooling using a variable density electron beam

    CERN Document Server

    Bell, George I; Schwartz, Brian T; Bruhwiler, David L; Litvinenko, Vladimir; Wang, Gang; Hao, Yue

    2014-01-01

    Increasing the luminosity of relativistic hadron beams is critical for the advancement of nuclear physics. Coherent electron cooling (CEC) promises to cool such beams significantly faster than alternative methods. We present simulations of 40 GeV/nucleon Au+79 ions through the first (modulator) section of a coherent electron cooler. In the modulator, the electron beam copropagates with the ion beam, which perturbs the electron beam density and velocity via anisotropic Debye shielding. In contrast to previous simulations, where the electron density was constant in time and space, here the electron beam has a finite transverse extent, and undergoes focusing by quadrupoles as it passes through the modulator. The peak density in the modulator increases by a factor of 3, as specified by the beam Twiss parameters. The inherently 3D particle and field dynamics is modeled with the parallel VSim framework using a $\\delta$f PIC algorithm. Physical parameters are taken from the CEC proof-of-principle experiment under de...

  11. First assimilations of COSMIC radio occultation data into the Electron Density Assimilative Model (EDAM

    Directory of Open Access Journals (Sweden)

    M. J. Angling

    2008-02-01

    Full Text Available Ground based measurements of slant total electron content (TEC can be assimilated into ionospheric models to produce 3-D representations of ionospheric electron density. The Electron Density Assimilative Model (EDAM has been developed for this purpose. Previous tests using EDAM and ground based data have demonstrated that the information on the vertical structure of the ionosphere is limited in this type of data. The launch of the COSMIC satellite constellation provides the opportunity to use radio occultation data which has more vertical information. EDAM assimilations have been run for three time periods representing quiet, moderate and disturbed geomagnetic conditions. For each run, three data sets have been ingested – only ground based data, only COSMIC data and both ground based and COSMIC data. The results from this preliminary study show that both ground and space based data are capable of improving the representation of the vertical structure of the ionosphere. However, the analysis is limited by the incomplete deployment of the COSMIC constellation and the use of auto-scaled ionosonde data. The first of these can be addressed by repeating this type of study once full deployment has been achieved. The latter requires the manual scaling of ionosonde data; ideally an agreed data set would be scaled and made available to the community to facilitate comparative testing of assimilative models.

  12. Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

    Science.gov (United States)

    Yang, Yang; Brorsen, Kurt R.; Culpitt, Tanner; Pak, Michael V.; Hammes-Schiffer, Sharon

    2017-09-01

    Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation (epc) functionals that produce even qualitatively accurate proton densities. Herein an electron-proton correlation functional, epc17, is derived analogously to the Colle-Salvetti formalism for electron correlation and is implemented within the nuclear-electronic orbital (NEO) framework. The NEO-DFT/epc17 method produces accurate proton densities efficiently and is promising for diverse applications.

  13. Effective atomic numbers and electron density of dosimetric material

    Directory of Open Access Journals (Sweden)

    Kaginelli S

    2009-01-01

    Full Text Available A novel method for determination of mass attenuation coefficient of x-rays employing NaI (Tl detector system and radioactive sources is described.in this paper. A rigid geometry arrangement and gating of the spectrometer at FWHM position and selection of absorber foils are all done following detailed investigation, to minimize the effect of small angle scattering and multiple scattering on the mass attenuation coefficient, m/r, value. Firstly, for standardization purposes the mass attenuation coefficients of elemental foils such as Aluminum, Copper, Molybdenum, Tantalum and Lead are measured and then, this method is utilized for dosimetric interested material (sulfates. The experimental mass attenuation coefficient values are compared with the theoretical values to find good agreement between the theory and experiment within one to two per cent. The effective atomic numbers of the biological substitute material are calculated by sum rule and from the graph. The electron density of dosimetric material is calculated using the effective atomic number. The study has discussed in detail the attenuation coefficient, effective atomic number and electron density of dosimetric material/biological substitutes.

  14. Inversion of Ionospheric Electron Density from GPS Beacon Observations

    Institute of Scientific and Technical Information of China (English)

    ZouYu-hua; XuJi-sheng

    2003-01-01

    This paper studies the mathematical foundation of time-dependent three-dimensional (3-D) computerized ionospheric tomography (CIT) for reconstructing ionospheric electron density, N~, from ground-based GPS beacon observations. After simplifying the relation between N. and time,the time-dependent 3-D inversion in consideration is reduced to a 3-D tomography with incomplete projections. To see clearly the effects of the incompleteness on the quality of reconstruction under 3-D condition, the formula of 3-D parallelbeam tomogtTaphy is deduced theoretically. After establishing the mathematical foundation, simulations based on actual GPS ray paths with the help of the IRI-90 model are performed,and reasonable time-dependent 3-D distribution images of Ne are obtained when taking proper layout of the network and allowing variable resolutions. The quality of the reconstruction is rather good when compared with the images from the IRI-90 model directly. Therefore, results in this paper demonstrate that imaging of the ionospheric electron density distribution from GPS beacon observations is reasonable in theor yand feasible in practice.

  15. Inversion of Ionospheric Electron Density from GPS Beacon Observations

    Institute of Scientific and Technical Information of China (English)

    Zou Yu-hua; Xu Ji-sheng

    2003-01-01

    This paper studies the mathematical foundation of time-dependent three-dimensional (3-D) computerized ionospheric tomography (CIT) for reconstructing ionospheric electron density, Ne, from ground-based GPS beacon observations. After simplifying the relation between Ne and time,the time-dependent 3-D inversion in consideration is reduced to a 3-D tomography with incomplete projections.To see clearly the effects of the incompleteness on the quality of reconstruction under 3-D condition, the formula of 3-D parallel-beam tomography is deduced theoretically. After establishing the mathematical foundation, simulations based on actual GPS ray paths with the help of the IRI-90 model are performed,and reasonable time-dependent 3-D distribution images of Neare obtained when taking proper layout of the network and allowing variable resolutions. The quality of the reconstruction is rather good when compared with the images from the IRI-90 model directly. Therefore, results in this paper demon-strate that imaging of the ionospheric electron density distri-bution from GPS beacon observations is reasonable in theory and feasible in practice.

  16. Structure of the electron momentum density of atomic systems

    Energy Technology Data Exchange (ETDEWEB)

    Romera, E.; Dehesa, J.S. [Granada Univ. (Spain). Dept. de Fisica Moderna; Koga, T. [Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050 (Japan)

    1997-12-01

    The present paper addresses the controversial problem on the nonmonotonic behavior of the spherically-averaged momentum density {gamma}(p) observed previously for some ground-state atoms based on the Roothaan-Hartree-Fock (RHF) wave functions of Clementi and Roetti. Highly accurate RHF wave functions of Koga et al. are used to study the existence of extrema in the momentum density {gamma}(p) of all the neutral atoms from hydrogen to xenon. Three groups of atoms are clearly identified according to the nonmonotonicity parameter {mu}, whose value is either equal to, larger, or smaller than unity. Additionally, it is found that the function p{sup -{alpha}} {gamma}(p) is (i) monotonically decreasing from the origin for {alpha}{>=}0.75, (ii) convex for {alpha}{>=}1.35, and (iii) logarithmically convex for {alpha}{>=}3.64 for all the neutral atoms with nuclear charges Z = 1-54. Finally, these monotonicity properties are applied to derive simple yet general inequalities which involve three momentum moments left angle p{sup t} right angle. These inequalities not only generalize similar inequalities reported so far but also allow us to correlate some fundamental atomic quantities, such as the electron-electron repulsion energy and the peak height of Compton profile, in a simple manner. (orig.) 40 refs.

  17. Measurement of the density of animal bone by absorptiometry: some preliminary results

    Energy Technology Data Exchange (ETDEWEB)

    Gonnelli, Eduardo; Costa, Vladimir Eliodoro; Rezende, Marcos Antonio de; Hormaza, Joel Mesa; Machado, Vania Maria de Vasconcelos [UNESP, Botucatu, SP (Brazil)

    2009-07-01

    Full text: Measurement of bone mineral content for different bone types at various sites of the human body has been extensively studied in the last three decades. There are several methods for the determination of bone mineral density and strength by using non ionizing and ionizing radiation, as well as by other techniques, such as ultrasound. In humans, the accuracy and precision of those kind of measurement varies between the methods and, in all the cases, reference values are adopted as a function of sex, age and nutritional parameters. In this work, we have presented some preliminary results of the measurement of the density in animal bone obtained experimentally by absorptiometry, which is based on the fact that attenuation of a gamma ray beam is proportional to the coefficient of mass attenuation of an object in the path of the beam: with the increase of the density of the object, less photons will pass through it. Starting from this, we can calculate the bone mineral density in any point of the material. The radionuclide (through a sealed and shielded source of the radioisotope {sup 241}Am with an activity of 7.4 GBq and an energy of 59.6 keV) is the photons source and a scintillation detector quantify the transmitted photons through the bone to determine the density. The results obtained experimentally were compared with theoretical ones calculated by simulation with the MCNPX based Monte Carlo transport code. (author)

  18. Electronic properties of graphene nanoribbons: A density functional investigation

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Sandeep, E-mail: skumar198712@gmail.com; Sharma, Hitesh, E-mail: dr.hitesh.phys@gmail.com [Department of Physics, Punjab Technical University Kapurthala, Punjab-144601 (India)

    2015-05-15

    Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results.

  19. Ultra-Stretchable Interconnects for High-Density Stretchable Electronics

    Directory of Open Access Journals (Sweden)

    Salman Shafqat

    2017-09-01

    Full Text Available The exciting field of stretchable electronics (SE promises numerous novel applications, particularly in-body and medical diagnostics devices. However, future advanced SE miniature devices will require high-density, extremely stretchable interconnects with micron-scale footprints, which calls for proven standardized (complementary metal-oxide semiconductor (CMOS-type process recipes using bulk integrated circuit (IC microfabrication tools and fine-pitch photolithography patterning. Here, we address this combined challenge of microfabrication with extreme stretchability for high-density SE devices by introducing CMOS-enabled, free-standing, miniaturized interconnect structures that fully exploit their 3D kinematic freedom through an interplay of buckling, torsion, and bending to maximize stretchability. Integration with standard CMOS-type batch processing is assured by utilizing the Flex-to-Rigid (F2R post-processing technology to make the back-end-of-line interconnect structures free-standing, thus enabling the routine microfabrication of highly-stretchable interconnects. The performance and reproducibility of these free-standing structures is promising: an elastic stretch beyond 2000% and ultimate (plastic stretch beyond 3000%, with <0.3% resistance change, and >10 million cycles at 1000% stretch with <1% resistance change. This generic technology provides a new route to exciting highly-stretchable miniature devices.

  20. A High-Efficiency Electron Momentum Spectrometer for Direct Imaging of Orbital Electron Density

    Institute of Scientific and Technical Information of China (English)

    REN Xue-Guang; NING Chuan-Gang; DENG Jing-Kang; ZHANG Shu-Feng; SU Guo-Lin; LI Bin; CHEN Xue-Jun

    2005-01-01

    @@ Direct three-dimensional images for orbital electron density are obtained by using our newly developed electron momentum spectrometer with simultaneous detection in energy and momentum, and the instruments resolutions of Aθ = ±0.7°, △φ = ±1.9°, △E = 1.2 eV, and △T = 2.0ns. The detection efficiency is about 100 times higher than conventional spectrometers. The design and performance of the apparatus are reported together with the experimental results on argon to show the extensive improvements in experimental resolutions, detection efficiency and versatility.

  1. Reduced density matrix hybrid approach: application to electronic energy transfer.

    Science.gov (United States)

    Berkelbach, Timothy C; Markland, Thomas E; Reichman, David R

    2012-02-28

    Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.

  2. First test of BNL electron beam ion source with high current density electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Pikin, Alexander, E-mail: pikin@bnl.gov; Alessi, James G., E-mail: pikin@bnl.gov; Beebe, Edward N., E-mail: pikin@bnl.gov [Brookhaven National Laboratory, Upton, NY 11973 (United States); Shornikov, Andrey; Mertzig, Robert; Wenander, Fredrik; Scrivens, Richard [CERN, CH-1211 Geneva 23 (Switzerland)

    2015-01-09

    A new electron gun with electrostatic compression has been installed at the Electron Beam Ion Source (EBIS) Test Stand at BNL. This is a collaborative effort by BNL and CERN teams with a common goal to study an EBIS with electron beam current up to 10 A, current density up to 10,000 A/cm{sup 2} and energy more than 50 keV. Intensive and pure beams of heavy highly charged ions with mass-to-charge ratio < 4.5 are requested by many heavy ion research facilities including NASA Space Radiation Laboratory (NSRL) at BNL and HIE-ISOLDE at CERN. With a multiampere electron gun, the EBIS should be capable of delivering highly charged ions for both RHIC facility applications at BNL and for ISOLDE experiments at CERN. Details of the electron gun simulations and design, and the Test EBIS electrostatic and magnetostatic structures with the new electron gun are presented. The experimental results of the electron beam transmission are given.

  3. Preliminary Results on Compton Electrons in Silicon Drift Detector

    Science.gov (United States)

    Conka-Nurdan, T.; Nurdan, K.; Laihem, K.; Walenta, A. H.; Fiorini, C.; Freisleben, B.; Hornel, N.; Pavel, N. A.; Struder, L.

    2004-10-01

    Silicon drift detectors (SDD) with on-chip electronics have found many applications in different fields. A detector system has recently been designed and built to study the electrons from Compton scatter events in such a detector. The reconstruction of the Compton electrons is a crucial issue for Compton imaging. The equipment consists of a monolithic array of 19 channel SDDs and an Anger camera. Photons emitted from a finely collimated source undergo Compton scattering within the SDD where the recoil electron is absorbed. The scattered photon is subsequently observed by photoelectric absorption in the second detector. The coincidence events are used to get the energy, position, and direction of the Compton electrons. Because the on-chip transistors provide the first stage amplification, the SDDs provide outstanding noise performance and fast shaping, so that very good energy resolution can be obtained even at room temperature. The drift detectors require a relatively low number of readout channels for large detector areas. Custom-designed analog and digital electronics provide fast readout of the SDDs. The equipment is designed such that the measurements can be done in all detector orientations and kinematical conditions. The first results obtained with this detector system will be presented in this paper.

  4. Preliminary investigations on high energy electron beam tomography

    Energy Technology Data Exchange (ETDEWEB)

    Baertling, Yves; Hoppe, Dietrich; Hampel, Uwe

    2010-12-15

    In computed tomography (CT) cross-sectional images of the attenuation distribution within a slice are created by scanning radiographic projections of an object with a rotating X-ray source detector compound and subsequent reconstruction of the images from these projection data on a computer. CT can be made very fast by employing a scanned electron beam instead of a mechanically moving X-ray source. Now this principle was extended towards high-energy electron beam tomography with an electrostatic accelerator. Therefore a dedicated experimental campaign was planned and carried out at the Budker Institute of Nuclear Physics (BINP), Novosibirsk. There we investigated the capabilities of BINP's accelerators as an electron beam generating and scanning unit of a potential high-energy electron beam tomography device. The setup based on a 1 MeV ELV-6 (BINP) electron accelerator and a single detector. Besides tomographic measurements with different phantoms, further experiments were carried out concerning the focal spot size and repeat accuracy of the electron beam as well as the detector's response time and signal to noise ratio. (orig.)

  5. First-order density matrix as a functional of the ground-state electron density for harmonic confinement of two electrons which also interact harmonically

    Energy Technology Data Exchange (ETDEWEB)

    March, N.H

    2002-12-30

    The first-order density matrix {gamma}(r{sub 1},r{sub 2}) for the ground-state of a model two-electron atom is explicitly constructed from the electron density {rho}(r). The model has harmonic confinement plus interparticle harmonic interactions. {gamma}(r{sub 1},r{sub 2}) and {rho}(r) are related non-locally, even though no density gradients and no quadratures appear.

  6. Pauling bond strength, bond length and electron density distribution

    Energy Technology Data Exchange (ETDEWEB)

    Gibbs, Gerald V.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.; Iversen, Bo B.; Spackman, M. A.

    2014-01-18

    A power law regression equation, = 1.46(<ρ(rc)>/r)-0.19, connecting the average experimental bond lengths, , with the average accumulation of the electron density at the bond critical point, <ρ(rc)>, between bonded metal M and oxygen atoms, determined at ambient conditions for oxide crystals, where r is the row number of the M atom, is similar to the regression equation R(M-O) = 1.39(ρ(rc)/r)-0.21 determined for three perovskite crystals for pressures as high as 80 GPa. The two equations are also comparable with those, = 1.43(/r)-0.21, determined for a large number of oxide crystals at ambient conditions and = 1.39(/r)-0.22, determined for geometry optimized hydroxyacid molecules, that connect the bond lengths to the average Pauling electrostatic bond strength, , for the M-O bonded interactions. On the basis of the correspondence between the two sets of equations connecting ρ(rc) and the Pauling bond strength s with bond length, it appears that Pauling’s simple definition of bond strength closely mimics the accumulation of the electron density between bonded pairs of atoms. The similarity of the expressions for the crystals and molecules is compelling evidence that the M-O bonded interactions for the crystals and molecules 2 containing the same bonded interactions are comparable. Similar expressions, connecting bond lengths and bond strength, have also been found to hold for fluoride, nitride and sulfide molecules and crystals. The Brown-Shannon bond valence, σ, power law expression σ = [R1/(R(M-O)]N that has found wide use in crystal chemistry, is shown to be connected to a more universal expression determined for oxides and the perovskites, <ρ(rc)> = r[(1.41)/]4.76, demonstrating that the bond valence for a bonded interaction is likewise closely connected to the accumulation of the electron density between the bonded atoms. Unlike the Brown-Shannon expression, it is universal in that it holds for the M

  7. Inverse correlation between fibrinogen and bone mineral density in women: Preliminary findings.

    Science.gov (United States)

    Chen, Jui-Tung; Kotani, Kazuhiko

    2016-01-01

    Hemostatic factors may be involved in bone health. The present preliminary study investigated the association between plasma fibrinogen and bone mineral density (BMD) in perimenopausal women. A significant inverse correlation between fibrinogen and BMD was observed (correlation coefficient = -0.42, p high level of high-sensitivity C-reactive protein than in that with a low level of high-sensitivity C-reactive protein, and in the subgroup with a high level of diacron reactive oxygen metabolites (an oxidative stress marker) than in that with a low level of diacron reactive oxygen metabolites. Thus, fibrinogen may be a possible marker of BMD in this population. More studies on the associations among hemostasis, inflammation, oxidative stress, and bone metabolism are warranted in the clinical setting.

  8. Reliability of High I/O High Density CCGA Interconnect Electronic Packages under Extreme Thermal Environment

    Science.gov (United States)

    Ramesham, Rajeshuni

    2012-01-01

    This paper provides the experimental test results of advanced CCGA packages tested in extreme temperature thermal environments. Standard optical inspection and x-ray non-destructive inspection tools were used to assess the reliability of high density CCGA packages for deep space extreme temperature missions. Ceramic column grid array (CCGA) packages have been increasing in use based on their advantages such as high interconnect density, very good thermal and electrical performances, compatibility with standard surface-mount packaging assembly processes, and so on. CCGA packages are used in space applications such as in logic and microprocessor functions, telecommunications, payload electronics, and flight avionics. As these packages tend to have less solder joint strain relief than leaded packages or more strain relief over lead-less chip carrier packages, the reliability of CCGA packages is very important for short-term and long-term deep space missions. We have employed high density CCGA 1152 and 1272 daisy chained electronic packages in this preliminary reliability study. Each package is divided into several daisy-chained sections. The physical dimensions of CCGA1152 package is 35 mm x 35 mm with a 34 x 34 array of columns with a 1 mm pitch. The dimension of the CCGA1272 package is 37.5 mm x 37.5 mm with a 36 x 36 array with a 1 mm pitch. The columns are made up of 80% Pb/20%Sn material. CCGA interconnect electronic package printed wiring polyimide boards have been assembled and inspected using non-destructive x-ray imaging techniques. The assembled CCGA boards were subjected to extreme temperature thermal atmospheric cycling to assess their reliability for future deep space missions. The resistance of daisy-chained interconnect sections were monitored continuously during thermal cycling. This paper provides the experimental test results of advanced CCGA packages tested in extreme temperature thermal environments. Standard optical inspection and x-ray non

  9. Reliability of High I/O High Density CCGA Interconnect Electronic Packages under Extreme Thermal Environment

    Science.gov (United States)

    Ramesham, Rajeshuni

    2012-01-01

    This paper provides the experimental test results of advanced CCGA packages tested in extreme temperature thermal environments. Standard optical inspection and x-ray non-destructive inspection tools were used to assess the reliability of high density CCGA packages for deep space extreme temperature missions. Ceramic column grid array (CCGA) packages have been increasing in use based on their advantages such as high interconnect density, very good thermal and electrical performances, compatibility with standard surface-mount packaging assembly processes, and so on. CCGA packages are used in space applications such as in logic and microprocessor functions, telecommunications, payload electronics, and flight avionics. As these packages tend to have less solder joint strain relief than leaded packages or more strain relief over lead-less chip carrier packages, the reliability of CCGA packages is very important for short-term and long-term deep space missions. We have employed high density CCGA 1152 and 1272 daisy chained electronic packages in this preliminary reliability study. Each package is divided into several daisy-chained sections. The physical dimensions of CCGA1152 package is 35 mm x 35 mm with a 34 x 34 array of columns with a 1 mm pitch. The dimension of the CCGA1272 package is 37.5 mm x 37.5 mm with a 36 x 36 array with a 1 mm pitch. The columns are made up of 80% Pb/20%Sn material. CCGA interconnect electronic package printed wiring polyimide boards have been assembled and inspected using non-destructive x-ray imaging techniques. The assembled CCGA boards were subjected to extreme temperature thermal atmospheric cycling to assess their reliability for future deep space missions. The resistance of daisy-chained interconnect sections were monitored continuously during thermal cycling. This paper provides the experimental test results of advanced CCGA packages tested in extreme temperature thermal environments. Standard optical inspection and x-ray non

  10. Four-point high time resolution information on electron densities by the electric field experiments (EFW on Cluster

    Directory of Open Access Journals (Sweden)

    A. Pedersen

    Full Text Available For accurate measurements of electric fields, spherical double probes are electronically controlled to be at a positive potential of approximately 1 V relative to the ambient magnetospheric plasma. The spacecraft will acquire a potential which balances the photoelectrons escaping to the plasma and the electron flux collected from the plasma. The probe-to-plasma potential difference can be measured with a time resolution of a fraction of a second, and provides information on the electron density over a wide range of electron densities from the lobes (~ 0.01 cm-3 to the magnetosheath (>10 cm-3 and the plasmasphere (>100 cm-3. This technique has been perfected and calibrated against other density measurements on GEOS, ISEE-1, CRRES, GEOTAIL and POLAR. The Cluster spacecraft potential measurements opens the way for new approaches, particularly near boundaries and gradients where four-point measurements will provide information never obtained before. Another interesting point is that onboard data storage of this simple parameter can be done for complete orbits and thereby will provide background information for the shorter full data collection periods on Cluster. Preliminary calibrations against other density measurements on Cluster will be reported.

    Key words. Magnetospheric physics (magnetopause, cusp, and boundary layers Space plasma physics (spacecraft sheaths, wakes, charging; instruments and techniques

  11. Pair 2-electron reduced density matrix theory using localized orbitals

    Science.gov (United States)

    Head-Marsden, Kade; Mazziotti, David A.

    2017-08-01

    Full configuration interaction (FCI) restricted to a pairing space yields size-extensive correlation energies but its cost scales exponentially with molecular size. Restricting the variational two-electron reduced-density-matrix (2-RDM) method to represent the same pairing space yields an accurate lower bound to the pair FCI energy at a mean-field-like computational scaling of O (r3) where r is the number of orbitals. In this paper, we show that localized molecular orbitals can be employed to generate an efficient, approximately size-extensive pair 2-RDM method. The use of localized orbitals eliminates the substantial cost of optimizing iteratively the orbitals defining the pairing space without compromising accuracy. In contrast to the localized orbitals, the use of canonical Hartree-Fock molecular orbitals is shown to be both inaccurate and non-size-extensive. The pair 2-RDM has the flexibility to describe the spectra of one-electron RDM occupation numbers from all quantum states that are invariant to time-reversal symmetry. Applications are made to hydrogen chains and their dissociation, n-acene from naphthalene through octacene, and cadmium telluride 2-, 3-, and 4-unit polymers. For the hydrogen chains, the pair 2-RDM method recovers the majority of the energy obtained from similar calculations that iteratively optimize the orbitals. The localized-orbital pair 2-RDM method with its mean-field-like computational scaling and its ability to describe multi-reference correlation has important applications to a range of strongly correlated phenomena in chemistry and physics.

  12. Efficient Density Functional Approximation for Electronic Properties of Conjugated Systems

    Science.gov (United States)

    Caldas, Marília J.; Pinheiro, José Maximiano, Jr.; Blum, Volker; Rinke, Patrick

    2014-03-01

    There is on-going discussion about reliable prediction of electronic properties of conjugated oligomers and polymers, such as ionization potential IP and energy gap. Several exchange-correlation (XC) functionals are being used by the density functional theory community, with different success for different properties. In this work we follow a recent proposal: a fraction α of exact exchange is added to the semi-local PBE XC aiming consistency, for a given property, with the results obtained by many-body perturbation theory within the G0W0 approximation. We focus the IP, taken as the negative of the highest occupied molecular orbital energy. We choose α from a study of the prototype family trans-acetylene, and apply this same α to a set of oligomers for which there is experimental data available (acenes, phenylenes and others). Our results indicate we can have excellent estimates, within 0,2eV mean ave. dev. from the experimental values, better than through complete EN - 1 -EN calculations from the starting PBE functional. We also obtain good estimates for the electrical gap and orbital energies close to the band edge. Work supported by FAPESP, CNPq, and CAPES, Brazil, and DAAD, Germany.

  13. A statistical study of magnetospheric electron density using the Cluster spacecraft

    Science.gov (United States)

    Sandhu, J. K.; Yeoman, T. K.; Fear, R. C.; Dandouras, I.

    2016-11-01

    Observations from the WHISPER (Waves of High frequency and Sounder for Probing of Electron density by Relaxation) instrument on board Cluster, for the interval spanning 2001-2012, are utilized to determine an empirical model describing the total electron density along closed geomagnetic field lines. The model, representing field lines in the region of 4.5≤L Experiment and Electric Field and Waves observations. The model was determined by modeling variations in the electron density along the field lines, which is observed to follow a power law distribution along the geomagnetic field at high latitudes, with power law index values ranging from approximately 0.0 to 1.2. However, a localized peak in electron density close to the magnetic equator is observed, which is described using a Gaussian peak function, with the electron density peak ranging as high as 10 cm-3 above the background power law dependence. The resulting model illustrates some key features of the electron density spatial distribution. The role of the number density distribution, represented by the empirical electron density model, in determining the total plasma mass density is also explored. By combining the empirical electron density model with an empirical average ion mass model, the total plasma mass density distribution is inferred, which includes contributions of both the number density and ion composition of the plasma in the region.

  14. Electronically swept millimeter-wave interferometer for spatially resolved measurement of plasma electron density.

    Science.gov (United States)

    Howard, John; Oliver, David

    2006-12-01

    We report the development and initial implementation of what we believe to be a new rapid- spatial-scan millimeter-wave interferometer for plasma density measurements. The fast scan is effected by electronic frequency sweeping of a wideband (180-280 GHz) backward-wave oscillator whose output is focused onto a fixed blazed diffraction grating. The system, which augments the rotating-grating scanned multiview H-1 heliac interferometer, can sweep the plasma cross section in a period of less than 1 ms with a beam diameter in the plasma of 20 mm and phase noise of the order of 0.01 rad.

  15. Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser-Produced Plasmas

    Science.gov (United States)

    2016-11-01

    the free electron density in USPL-created plasmas are limited in the number of space-time dimensions that can be measured simultaneously. One...profile, and c) parabolic density profile 2.1 Cylindrical Geometry This geometry is a first -order approximation of that created in the...Free Electron Density in Laser-Produced Plasmas by Anthony R Valenzuela Approved for public release; distribution is

  16. Temperature dependence of Hall electron density of GaN-based heterostructures

    Institute of Scientific and Technical Information of China (English)

    Zhang Jin-Feng; Zhang Jin-Cheng; Hao Yue

    2004-01-01

    The theoretic calculation and analysis of the temperature dependence of Hall electron density of a sample AlGaN/GaN heterostructure has been carried out in the temperature range from 77 to 300K. The densities of the twodimensional electron gas and the bulk electrons are solved by self-consistent calculation of one-dimensional Schrodinger and Poisson equations at different temperatures, which allow for the variation of energy gap and structure strain, and are used for evaluation of the temperature dependence of Hall electron density. The calculated Hall electron density agrees with the measured one quite well with the appropriate bulk mobility data. Analysis revealed that for the temper ature range considered, even in the heterostructures with a small bulk conductance the factors that determine the Hall mobility and electron density could be of different sources, and not just the two-dimensional electron gas as generally supposed.

  17. Exploring the temporally resolved electron density evolution in EUV induced plasmas

    CERN Document Server

    van der Horst, R M; Beckers, J; Kroesen, G M W

    2014-01-01

    We measured for the first time the electron density in an Extreme Ultra-Violet induced plasma. This is achieved in a low-pressure argon plasma by using a method called microwave cavity resonance spectroscopy. Good agreement is found between the measured electron density at the end of the EUV pulse and a theoretical prediction. The plasma (i.e. electron density) decays in tens of microseconds.

  18. Preliminary evidence of within-subject changes in gray matter density associated with remission of bipolar depression.

    Science.gov (United States)

    Brooks, John O; Foland-Ross, Lara C; Thompson, Paul M; Altshuler, Lori L

    2011-07-30

    A preliminary within-subjects MRI study of seven patients with a diagnosis of bipolar I disorder revealed that, compared to remission, depression was associated with gray matter density increases in subgenual prefrontal cortex, parahippocampal gyrus, and inferior temporal gyri. Decreases were observed in superior and inferior frontal gyri and anterior cingulate.

  19. First principles study of the electron density distribution in a pair of bare metallic electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Chun-Lan [Suzhou University of Science and Technology, School of Mathematics and Physics, Suzhou (China); Chen, Yu-Chang; Nghiem, Diu; Tseng, Allen; Huang, Pao-Chieh [National Chiao Tung University, Department of Electrophysics, Hsinchu (China)

    2011-07-15

    Self-consistent calculations of electron density distribution from first principles for a series of semi-infinite metals show that the electron density almost drops to zero at 8.5 a.u. away from a metal surface. The electron densities in a series of bimetallic-electrode systems with a distance between the two electrodes of 21.7 a.u. are further investigated. Spin-polarized calculations of electron density for nonmagnetic and magnetic bimetallic-electrode systems are compared. Our work is helpful for first principles investigation of spin-dependent metal-molecule-metal tunneling junctions. (orig.)

  20. Effects of Electron Flow Current Density on Flow Impedance of Magnetically Insulated Transmission Lines

    Institute of Scientific and Technical Information of China (English)

    HE Yong; ZOU Wen-Kang; SONG Sheng-Yi

    2011-01-01

    @@ In modern pulsed power systems, magnetically insulated transmission lines (MITLs) are used to couple power between the driver and the load.The circuit parameters of MITLs are well understood by employing the concept of Sow impedance derived from Maxwell's equations and pressure balance across the flow.However, the electron density in an MITL is always taken as constant in the application of flow impedance.Thus effects of electron flow current density (product of electron density and drift velocity) in an MITL are neglected.We calculate the flow impedances of an MITL and compare them under three classical MITL theories, in which the electron density profile and electron flow current density are different from each other.It is found that the assumption of constant electron density profile in the calculation of the Sow impedance is not always valid.The electron density profile and the electron flow current density have significant effects on flow impedance of the MITL.The details of the electron flow current density and its effects on the operation impedance of the MITL should be addressed more explicitly experiments and theories in the future.

  1. Electron Cyclotron Resonance Heating of a High-Density Plasma

    DEFF Research Database (Denmark)

    Hansen, F. Ramskov

    1986-01-01

    Various schemes for electron cyclotron resonance heating of tokamak plasmas with the ratio of electron plasma frequency to electron cyclotron frequency, "»pe/^ce* larger than 1 on axis, are investigated. In particular, a mode conversion scheme is investigated using ordinary waves at the fundamental...

  2. Experimental core electron density of cubic boron nitride

    DEFF Research Database (Denmark)

    Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse

    candidate because of its many similarities with diamond: bonding pattern in the extended network structure, hardness, and the quality of the crystallites.3 However, some degree ionic interaction is a part of the bonding in boron nitride, which is not present in diamond. By investigating the core density...... beyond multipolar modeling of the valence density. As was recently shown in a benchmark study of diamond by Bindzus et al.1 The next step is to investigate more complicated chemical bonding motives, to determine the effect of bonding on the core density. Cubic boron nitride2 lends itself as a perfect...... in boron nitride we may obtain a deeper understanding of the effect of bonding on the total density. We report here a thorough investigation of the charge density of cubic boron nitride with a detailed modelling of the inner atom charge density. By combining high resolution powder X-ray diffraction data...

  3. Energy Quantization and Probability Density of Electron in Intense-Field-Atom Interactions

    Institute of Scientific and Technical Information of China (English)

    敖淑艳; 程太旺; 李晓峰; 吴令安; 付盘铭

    2003-01-01

    We find that, due to the quantum correlation between the electron and the field, the electronic energy becomes quantized also, manifesting the particle aspect of light in the electron-light interaction. The probability amplitude of finding electron with a given energy is given by a generalized Bessel function, which can be represented as a coherent superposition of contributions from a few electronic quantum trajectories. This concept is illustrated by comparing the spectral density of the electron with the laser assisted recombination spectrum.

  4. Generalized density-functional theory: Conquering the -representability problem with exact functionals for the electron pair density and the second-order reduced density matrix

    Indian Academy of Sciences (India)

    Paul W Ayers; Mel Levy

    2005-09-01

    Using the constrained search and Legendre-transform formalisms, one can derive ``generalized” density-functional theories, in which the fundamental variable is either the electron pair density or the second-order reduced density matrix. In both approaches, the -representability problem is solved by the functional, and the variational principle is with respect to all pair densities (density matrices) that are nonnegative and appropriately normalized. The Legendre-transform formulation provides a lower bound on the constrained-search functional. Noting that experience in density-functional and density-matrix theories suggests that it is easier to approximate functionals than it is to approximate the set of -representable densities sheds some light on the significance of this work.

  5. Retrieval of mesospheric electron densities using an optimal estimation inverse method

    Science.gov (United States)

    Grant, J.; Grainger, R. G.; Lawrence, B. N.; Fraser, G. J.; von Biel, H. A.; Heuff, D. N.; Plank, G. E.

    2004-03-01

    We present a new method to determine mesospheric electron densities from partially reflected medium frequency radar pulses. The technique uses an optimal estimation inverse method and retrieves both an electron density profile and a gradient electron density profile. As well as accounting for the absorption of the two magnetoionic modes formed by ionospheric birefringence of each radar pulse, the forward model of the retrieval parameterises possible Fresnel scatter of each mode by fine electronic structure, phase changes of each mode due to Faraday rotation and the dependence of the amplitudes of the backscattered modes upon pulse width. Validation results indicate that known profiles can be retrieved and that χ2 tests upon retrieval parameters satisfy validity criteria. Application to measurements shows that retrieved electron density profiles are consistent with accepted ideas about seasonal variability of electron densities and their dependence upon nitric oxide production and transport.

  6. Marine Traffic Density Over Port Klang, Malaysia Using Statistical Analysis of AIS Data: A Preliminary Study

    Directory of Open Access Journals (Sweden)

    Masnawi MUSTAFFA

    2016-12-01

    Full Text Available Port Klang Malaysia is the 13th busiest port in the world, the capacity at the port expected to be able to meet the demand until 2018. It is one of the busiest ports in the world and also the busiest port in Malaysia. Even though there are statistics published by Port Klang Authority showing that a lot of ships using this port, this number is only based on ships that entering Port Klang. Therefore, no study has been done to investigate on how dense the traffic is in Port Klang, Malaysia the surrounding sea including Strait of Malacca . This paper has investigated on traffic density over Port Klang Malaysia and its surrounding sea using statistical analysis from AIS data. As a preliminary study, this study only collected AIS data for 7 days to represent daily traffic weekly. As a result, an hourly number of vessels, daily number of vessels, vessels classification and sizes and also traffic paths will be plotted.

  7. Measurements of electron density profiles using an angular filter refractometer

    Energy Technology Data Exchange (ETDEWEB)

    Haberberger, D., E-mail: dhab@lle.rochester.edu; Ivancic, S.; Hu, S. X.; Boni, R.; Barczys, M.; Craxton, R. S.; Froula, D. H. [Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14636 (United States)

    2014-05-15

    A novel diagnostic technique, angular filter refractometry (AFR), has been developed to characterize high-density, long-scale-length plasmas relevant to high-energy-density physics experiments. AFR measures plasma densities up to 10{sup 21} cm{sup −3} with a 263-nm probe laser and is used to study the plasma expansion from CH foil and spherical targets that are irradiated with ∼9 kJ of ultraviolet (351-nm) laser energy in a 2-ns pulse. The data elucidate the temporal evolution of the plasma profile for the CH planar targets and the dependence of the plasma profile on target radius for CH spheres.

  8. Guiding and collimating the fast electrons by using a low-density-core target with buried high density layers

    Science.gov (United States)

    Lv, Chong; Wan, Feng; Hou, Ya-Juan; Jia, Mo-Ran; Sang, Hai-Bo; Xie, Bai-Song; Liu, Shi-Bing

    2017-02-01

    A low-density-core target with buried high density layers is proposed to improve the transport of fast electrons and involved problems are investigated by using two-dimensional particle-in-cell simulations. It is demonstrated that this target can collimate the fast electrons efficiently and lead to a better beam quality. The enhancement is attributed to the weakening of the two stream instability and the better collimation by the self-generated multilayer megagauss magnetic field as well as the baroclinic magnetic field. Comparing this to that without buried high density layers, the energy flux of fast electrons is increased by a factor of about 1.8 and has a narrower transverse distribution in space. Besides, the dependence of the efficiency on the target parameters is examined, and the optimal target parameters are also obtained. Such a target can be useful to many applications, such as fast ignition in inertial fusion.

  9. Relationship between mass density, electron density, and elemental composition of body tissues for Monte Carlo simulation in radiation treatment planning

    CERN Document Server

    Kanematsu, Nobuyuki

    2015-01-01

    Purpose: For Monte Carlo simulation of radiotherapy, x-ray CT number of every system needs to be calibrated and converted to mass density and elemental composition. This study aims to formulate material properties of body tissues for practical two-step conversion from CT number. Methods: We used the latest compilation on body tissues that constitute reference adult male and female. We formulated the relations among mass, electron, and elemental densities into polylines to connect representative tissues, for which we took mass-weighted mean for the tissues in limited density regions. We compared the polyline functions of mass density with a bi-line for electron density and broken lines for elemental densities, which were derived from preceding studies. Results: There was generally high correlation between mass density and the other densities except of C, N, and O for light spongiosa tissues occupying 1% of body mass. The polylines fitted to the dominant tissues and were generally consistent with the bi-line an...

  10. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    Energy Technology Data Exchange (ETDEWEB)

    Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch [Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland); Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard, E-mail: hjj@sdu.dk [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense (Denmark)

    2015-06-14

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  11. Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation

    CERN Document Server

    Hedegård, Erik Donovan; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard; Reiher, Markus

    2015-01-01

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  12. Description of heteroaromaticity on the basis of π-electron density anisotropy.

    Science.gov (United States)

    Firouzi, Rohoullah; Sharifi Ardani, Sahar

    2014-06-21

    It is demonstrated that there is a direct connection between aromaticity and the anisotropy of the π-electron density on planes parallel to the molecular ring. The electron density anisotropy on the plane is measured through the ratio of the in-plane Hessian eigenvalues associated with the eigenvectors lying in the plane. Computations on a wide-ranging set of well-characterized monocyclic systems containing heteroatoms validate the correlation between this one-electron density-based descriptor and aromaticity; in aromatic compounds, the in-plane Hessian eigenvalues are degenerate (or near degenerate) and the anisotropy of the π-electron density is undirected, whereas the results for antiaromatic rings are reversed and the degeneracy of the eigenvalues completely disappears. This finding is in line with our very recent study on [n]annulenes and provides further evidence that the anisotropy of the π-electron density should be considered as a new manifestation of aromaticity.

  13. Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

    KAUST Repository

    Bučinský, Lukáš

    2014-06-01

    The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

  14. Materials for high-density electronic packaging and interconnection

    Science.gov (United States)

    1990-01-01

    Electronic packaging and interconnections are the elements that today limit the ultimate performance of advanced electronic systems. Materials in use today and those becoming available are critically examined to ascertain what actions are needed for U.S. industry to compete favorably in the world market for advanced electronics. Materials and processes are discussed in terms of the final properties achievable and systems design compatibility. Weak points in the domestic industrial capability, including technical, industrial philosophy, and political, are identified. Recommendations are presented for actions that could help U.S. industry regain its former leadership position in advanced semiconductor systems production.

  15. The electron density of a-Oxalic acid dihydrate at 100 K by X-ray diffraction: a contribution to the IUCr Commission on Charge, Spin and Momentum Densities project on the accurate determination of electron densities

    NARCIS (Netherlands)

    Dam, J.; Harkema, S.; Feil, D.

    1983-01-01

    The results of the determination of the electron density of u-oxalic acid dihydrate at 100 K by means of X-ray diffraction are reported as part of the project on the accurate determination of electron densities which was initiated by the International Union of Crystallography. An extensive data set,

  16. Effective mass in bilayer graphene at low carrier densities: The role of potential disorder and electron-electron interaction

    Science.gov (United States)

    Li, J.; Tan, L. Z.; Zou, K.; Stabile, A. A.; Seiwell, D. J.; Watanabe, K.; Taniguchi, T.; Louie, Steven G.; Zhu, J.

    2016-10-01

    In a two-dimensional electron gas, the electron-electron interaction generally becomes stronger at lower carrier densities and renormalizes the Fermi-liquid parameters, such as the effective mass of carriers. We combine experiment and theory to study the effective masses of electrons and holes me* and mh* in bilayer graphene in the low carrier density regime on the order of 1 ×1011c m-2 . Measurements use temperature-dependent low-field Shubnikov-de Haas oscillations observed in high-mobility hexagonal boron nitride supported samples. We find that while me* follows a tight-binding description in the whole density range, mh* starts to drop rapidly below the tight-binding description at a carrier density of n =6 ×1011c m-2 and exhibits a strong suppression of 30% when n reaches 2 ×1011c m-2 . Contributions from the electron-electron interaction alone, evaluated using several different approximations, cannot explain the experimental trend. Instead, the effect of the potential fluctuation and the resulting electron-hole puddles play a crucial role. Calculations including both the electron-electron interaction and disorder effects explain the experimental data qualitatively and quantitatively. This Rapid Communication reveals an unusual disorder effect unique to two-dimensional semimetallic systems.

  17. Exact and LDA entanglement of tailored densities in an interacting one-dimensional electron system

    Energy Technology Data Exchange (ETDEWEB)

    Coe, J P; D' Amico, I, E-mail: jpc503@york.ac.u, E-mail: ida500@york.ac.u [Department of Physics, University of York, York YO10 5DD (United Kingdom)

    2010-01-01

    We calculate the 'exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the same system and calculate densities and energies, which are compared with the 'exact' ones. The 'interacting-LDA system'[4] corresponding to the LDA density is then found and its potential compared with the original one. Finally we calculate and compare the spatial entanglement of the electronic systems corresponding to the interacting-LDA and original interacting system.

  18. The negative energy density for a three-single-electron state in the Dirac field

    Institute of Scientific and Technical Information of China (English)

    Shu Wei-Xing; Yu Hong-Wei; Wu Pu-Xun

    2004-01-01

    We examine the energy density produced by a state vector which is the superposition of three single electron states in the Dirac field in the four-dimensional Minkowski spacetime. We derive the conditions on which the energy density can be negative. We then show that the energy density satisfies two quantum inequalities in the ultrarelativistic limit.

  19. Universal correlations of one-dimensional electrons at low density

    OpenAIRE

    Göhmann, F.

    2000-01-01

    We summarize results on the asymptotics of the two-particle Green functions of interacting electrons in one dimension. Below a critical value of the chemical potential the Fermi surface vanishes, and the system can no longer be described as a Luttinger liquid. Instead, the non-relativistic Fermi gas with infinite point-like repulsion becomes the universal model for the long-wavelength, low temperature physics of the one-dimensional electrons. This model, which we call the impenetrable electro...

  20. Feasibility Studies of the Two Filters Method in TJ-II for Electron Temperature Measurements in High Density Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Baiao, D.; Medina, F.; Ochando, M.; Varandas, C.

    2009-07-01

    The TJ-II plasma soft X-ray emission was studied in order to establish an adequate setup for an electron temperature diagnostic suitable for high density, with spatial and temporal resolutions, based on the two-filters method. The preliminary experimental results reported were obtained with two diagnostics (an X-ray PHA based on a Ge detector and a tomography system) already installed in TJ-II stellarator. These results lead to the conclusion that the two-filters method was a suitable option for an electron temperature diagnostic for high-density plasmas in TJ-II. We present the design and fi rst results obtained with a prototype for the measurement of electron temperature in TJ-II plasmas heated with energetic neutral beams. This system consists in two AXUV20A detectors which measure the soft X-ray plasma emissivity trough beryllium filters of different thickness. From the two-filters technique it is possible to estimate the electron temperature. The analyses carried out allowed concluding which filter thicknesses are most suited for TJ-II plasmas, and enhanced the need of a computer code to simulate signals and plasma compositions. (Author) 7 refs.

  1. The electron-propagator approach to conceptual density-functional theory

    Indian Academy of Sciences (India)

    Junia Melin; Paul W Ayers; J V Ortiz

    2005-09-01

    Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates thequalitative and quantitative links between the two theories, with emphasis on how the reactivity indicators of conceptual density-functional theory can be derived from electron propagator theory. Electron propagator theory could be used to compute reactivity indices with high accuracy at reasonable computational cost.

  2. Role of density gradient driven trapped electron mode turbulence in the H-mode inner core with electron heating

    Science.gov (United States)

    Ernst, D. R.; Burrell, K. H.; Guttenfelder, W.; Rhodes, T. L.; Dimits, A. M.; Bravenec, R.; Grierson, B. A.; Holland, C.; Lohr, J.; Marinoni, A.; McKee, G. R.; Petty, C. C.; Rost, J. C.; Schmitz, L.; Wang, G.; Zemedkun, S.; Zeng, L.

    2016-05-01

    A series of DIII-D [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] low torque quiescent H-mode experiments show that density gradient driven trapped electron mode (DGTEM) turbulence dominates the inner core of H-mode plasmas during strong electron cyclotron heating (ECH). Adding 3.4 MW ECH doubles Te/Ti from 0.5 to 1.0, which halves the linear DGTEM critical density gradient, locally reducing density peaking, while transport in all channels displays extreme stiffness in the density gradient. This suggests that fusion α-heating may degrade inner core confinement in H-mode plasmas with moderate density peaking and low collisionality, with equal electron and ion temperatures, key conditions expected in burning plasmas. Gyrokinetic simulations using GYRO [J. Candy and R. E. Waltz, J. Comput. Phys. 186, 545 (2003)] (and GENE [Jenko et al., Phys. Plasmas 7, 1904 (2000)]) closely match not only particle, energy, and momentum fluxes but also density fluctuation spectra from Doppler backscattering (DBS), with and without ECH. Inner core DBS density fluctuations display discrete frequencies with adjacent toroidal mode numbers, which we identify as DGTEMs. GS2 [Dorland et al., Phys. Rev. Lett. 85, 5579 (2000)] predictions show the DGTEM can be suppressed, to avoid degradation with electron heating, by broadening the current density profile to attain q0>qmin>1 .

  3. Electron-Electron Luminosity in the Next Linear COLLIDER—A Preliminary Study

    Science.gov (United States)

    Zimmermann, F.; Thompson, K. A.; Helm, R. H.

    In this paper, we discuss some operational aspects of electron-electron collisions at the Next Linear Collider (NLC) and estimate the luminosity attainable in such a machine. We also consider the use of two future technologies which could simplify the operation and improve the luminosity in an e-e- collider: polarized rf guns and plasma lenses.

  4. Microscopic heterodyne interferometry for determination of electron density in high-pressure microplasma

    Science.gov (United States)

    Urabe, Keiichiro; Muneoka, Hitoshi; Stauss, Sven; Terashima, Kazuo

    2014-12-01

    Electron density is paramount for understanding plasma characteristics and for control in plasma applications. To determine the electron density in a plasma by the use of interferometry, the phase shift of a probing electromagnetic (EM) wave induced by interaction with the plasma is measured. In this paper, for the determination of electron density in microplasmas generated under conditions of fluid density higher than that of ambient air, we discuss appropriate wavelength ranges for the probing EM wave (laser beam) in interferometry with consideration of the plasma parameters in the tested plasma source. On the basis of the discussion, we develop an interferometry system using a near-infrared diode laser in combination with a reflection system and a microscope for microplasma diagnostics, and measure the electron density in a 200 ns short-pulse microdischarge generated in a 0.3 MPa helium supercritical fluid.

  5. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

    Science.gov (United States)

    Domingo, Luis R

    2016-09-30

    A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  6. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

    Directory of Open Access Journals (Sweden)

    Luis R. Domingo

    2016-09-01

    Full Text Available A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT, is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT, the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  7. Electron-positron momentum density in TTF-TCNQ

    DEFF Research Database (Denmark)

    Ishibashi, S.; Manuel, A.A.; Hoffmann, L.;

    1997-01-01

    We present measurements of the positron two-dimensional angular correlation of annihilation radiation (2D-ACAR) in TTF-TCNQ. We report also theoretical simulations of the 2D-ACAR in which the electron wave functions were expressed as TTF or TCNQ molecular orbitals obtained from self-consistent qu...

  8. Adiabatic electronic flux density: a Born-Oppenheimer Broken Symmetry ansatz

    CERN Document Server

    Pohl, Vincent

    2016-01-01

    The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise anti-symmetrically translated vibronic densities to generate a symmetric electronic density that can be forced to satisfy the continuity equation approximately. The so-called Born-Oppenheimer broken symmetry ansatz yields all components of the flux density simultaneously while requiring only knowledge about the nuclear quantum dynamics on the electronic adiabatic ground state potential energy surface. The underlying minimization procedure is transparent and computationally inexpensive, and the solution can be computed from the standard output of any quantum chemistry program. Taylor series expansion reveals that the implicit electron dynamics originates from non-adiabatic coupling to the explicit Born-Oppenheimer nuclear dynamics. The new approach is applied to the ${\\rm H}_2^+$ mo...

  9. Superconducting gap symmetry determined by the electron density

    Energy Technology Data Exchange (ETDEWEB)

    Perez, Luis A. [Instituto de Fisica, Universidad Nacional Autonoma de Mexico (UNAM), A.P. 20-364, C.P. 01000, Mexico D.F. (Mexico)]. E-mail: lperez@fisica.unam.mx; Millan, J. Samuel [Facultad de Ingenieria, UNACAR, C.P. 24180, Cd. del Carmen, Campeche, Mexico. (Mexico); Wang Chumin [Instituto de Investigaciones en Materiales, UNAM, A.P. 70-360, C.P. 04510, Mexico D.F. (Mexico)

    2006-05-01

    In this work, a comparative study of pairing and superconducting states in square lattices with s-, p- and d-symmetries is performed within the BCS formalism and a generalized Hubbard model, in which correlated-hopping interactions are considered in addition to the repulsive Coulomb interactions. The two-particle analysis reveals the importance of the van Hove singularity in the formation of pairs and then the two-particle states with different pairing symmetry have their maximum binding energies at the same hopping strength. This feature is confirmed by the superconducting critical temperature (T {sub c}) calculation at the low-density regime. However, a different picture is found for the high-density regime, i.e., the maxima of the s- and d-channel T {sub c} split from the expected value and no p-wave superconducting state is found. This study suggests that the three superconducting symmetries can be analyzed within a single framework.

  10. High Power Density Power Electronic Converters for Large Wind Turbines

    DEFF Research Database (Denmark)

    Senturk, Osman Selcuk

    In large wind turbines (in MW and multi-MW ranges), which are extensively utilized in wind power plants, full-scale medium voltage (MV) multi-level (ML) voltage source converters (VSCs) are being more preferably employed nowadays for interfacing these wind turbines with electricity grids...... assessments of these specific VSCs so that their power densities and reliabilities are quantitatively determined, which requires extensive utilization of the electro-thermal models of the VSCs under investigation. In this thesis, the three-level neutral-point-clamped VSCs (3L-NPC-VSCs), which are classified......-HB-VSCs). As the switch technology for realizing these 3L-VSCs, press-pack IGBTs are chosen to ensure high power density and reliability. Based on the selected 3L-VSCs and switch technology, the converter electro-thermal models are developed comprehensively, implemented practically, and validated via a full-scale 3L...

  11. Density Functional Theory Based on the Electron Distribution on the Energy Coordinate

    CERN Document Server

    Takahashi, Hideaki

    2016-01-01

    We introduced a new electron density n({\\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\\epsilon} defined with the external potential \\upsion (r) of interest. Then, a density functional theory (DFT) was formulated, where n({\\epsilon}) serves as a fundamental variable for the electronic energy. It was demonstrated that the Kohn-Sham equation can also be adapted to the DFT that employs the density n({\\epsilon}) as an argument to the exchange energy functional. An important attribute of the energy density is that it involves the spatially non-local population of the spin-adapted density n(r) at the bond dissociation. By taking advantage of this property we developed a prototype of the static correlation functional employing no empirical parameters, which realized a reasonable dissociation curve for H2 molecule.

  12. Density measurement of thin layers by electron energy loss spectroscopy (EELS).

    Science.gov (United States)

    Thomas, Jürgen; Ramm, Jürgen; Gemming, Thomas

    2013-07-01

    A method to measure the density of thin layers is presented which utilizes electron energy loss spectroscopy (EELS) techniques within a transmission electron microscope. The method is based on the acquisition of energy filtered images in the low loss region as well as of an element distribution map using core loss edges. After correction of multiple inelastic scattering effects, the intensity of the element distribution map is proportional to density and thickness. The dependence of the intensities of images with low energy loss electrons on the density is different from that. This difference allows the calculation of the relative density pixel by pixel and to determine lateral density gradients or fluctuations in thin films without relying on a constant specimen thickness. The method is demonstrated at thin carbon layers produced with density gradients.

  13. Theoretical discussion for electron-density distribution in multicusp ion source

    Science.gov (United States)

    Zhan, Hualin; Hu, Chundong; Xie, Yahong; Wu, Bin; Wang, Jinfang; Liang, Lizheng; Wei, Jianglong

    2011-03-01

    By introducing some ideas of magnetohydrodynamics (MHD) and kinetic theories, some useful solutions for electron-density distribution in the radial direction in multicusp ion source are obtained. Therefore, some conclusions are made in this perspective: 1, the electron-density distributions in a specific region in the sheath are the same with or without magnetic field; 2, the influence of magnetic field on the electron density obeys exponential law, which should take into account the collision term as well if the magnetic field is strong; 3, the result derived from the Boltzmann equation is qualitatively consistent with some given experimental results.

  14. Electron density profiles in the background of LF absorption during Forbush-decrease and PSE

    Science.gov (United States)

    Satori, G.

    1989-01-01

    Based on the simulation of different Forbush decrease and particle precipitation effects in the D region, electron density profiles in the mid-latitudes the ionospheric absorption of low frequency (LF) radio waves was determined. The absorption variations at different frequenceis are strongly affected by the shape of the electron density profile. A structure appears which sometimes resembles the letter S (in a sloping form). Both the height (around 70 to 72 km) and the depth of the local minimum in the electron density contribute to the computed absorption changes of various degree at different frequencies. In this way several observed special absorption events can be interpreted.

  15. Melting Point Of Metals In Relation Io Electron Charge Density

    Directory of Open Access Journals (Sweden)

    Boczkal G.

    2015-09-01

    Full Text Available The concept of spatial criterion of the electron charge concentration is applied to determine the metal melting point. Based on the model proposed for bcc metals, a model for hcp metals and general form for others has been developed. To calculate the melting point, only structural data and atomic number are required. The obtained results show good consistency with the experimental data for metals with atomic number Z < 70.

  16. Wavefront-sensor-based electron density measurements for laser-plasma accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Plateau, Guillaume; Matlis, Nicholas; Geddes, Cameron; Gonsalves, Anthony; Shiraishi, Satomi; Lin, Chen; van Mourik, Reinier; Leemans, Wim

    2010-02-20

    Characterization of the electron density in laser produced plasmas is presented using direct wavefront analysis of a probe laser beam. The performance of a laser-driven plasma-wakefield accelerator depends on the plasma wavelength, hence on the electron density. Density measurements using a conventional folded-wave interferometer and using a commercial wavefront sensor are compared for different regimes of the laser-plasma accelerator. It is shown that direct wavefront measurements agree with interferometric measurements and, because of the robustness of the compact commercial device, have greater phase sensitivity, straightforward analysis, improving shot-to-shot plasma-density diagnostics.

  17. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Science.gov (United States)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  18. A simple and straightforward expression for curling probe electron density diagnosis in reactive plasmas

    Science.gov (United States)

    Arshadi, Ali; Brinkmann, Ralf Peter; Hotta, Masaya; Nakamura, Keiji

    2017-04-01

    Active plasma resonance spectroscopy (APRS) refers to the family of plasma diagnostic methods which utilize the ability of plasmas to resonate at frequencies close to the plasma frequency. APRS operates by exciting the plasma with a weak RF signal by means of a small electric probe. The response of the plasma is recorded by a network analyzer (NA). A mathematical model is applied to derive characteristics like the electron density and the electron temperature. The curling probe is a promising realization of APRS. The curling probe is well-qualified for the local measurement of the electron density in reactive plasmas. This spiral probe resonates in plasma at a larger density dependent frequency than the plasma frequency. This manuscript represents a simple and straightforward expression relating this resonance frequency to the electron density of the plasma. A good agreement is observed between the proposed expression and the results obtained from previous studies and numerical simulations.

  19. Automated determination of electron density from electric field measurements on the Van Allen Probes spacecraft

    Science.gov (United States)

    Zhelavskaya, Irina; Kurth, William; Spasojevic, Maria; Shprits, Yuri

    2016-07-01

    We present the Neural-network-based Upper-hybrid Resonance Determination (NURD) algorithm for automatic inference of the electron number density from plasma wave measurements made onboard NASA's Van Allen Probes mission. A feedforward neural network is developed to determine the upper hybrid resonance frequency, f_{uhr}, from electric field measurements, which is then used to calculate the electron number density. In previous missions, the plasma resonance bands were manually identified, and there have been few attempts to do robust, routine automated detections. We describe the design and implementation of the algorithm and perform an initial analysis of the resulting electron number density distribution obtained by applying NURD to 2.5 years of data collected with the EMFISIS instrumentation suite of the Van Allen Probes mission. Densities obtained by NURD are compared to those obtained by another recently developed automated technique and also to an existing empirical plasmasphere and trough density model.

  20. Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond

    DEFF Research Database (Denmark)

    Svendsen, H.; Overgaard, J.; Busselez, R.;

    2010-01-01

    Accurate structure factors are extracted from synchrotron powder diffraction data measured on crystalline diamond based on a novel multipole model division of overlapping reflection intensities. The approach limits the spherical-atom bias in structure factors extracted from overlapping powder data...... parameter. This directly exposes a correlation between electron density and thermal parameters even for a light atom such as carbon, and it also underlines that in organic systems proper deconvolution of thermal motion is important for obtaining correct static electron densities....

  1. Critical point representations of electron density maps for the comparison of benzodiazepine-type ligands.

    Science.gov (United States)

    Leherte, L; Meurice, N; Vercauteren, D P

    2000-01-01

    A procedure for the comparison of three-dimensional electron density distributions is proposed for similarity searches between pharmacological ligands at various levels of crystallographic resolution. First, a graph representation of molecular electron density distributions is generated using a critical point analysis approach. Pairwise as well as multiple comparisons between the obtained graphs of critical points are then carried out using a Monte Carlo/simulated annealing technique, and results are compared with genetic algorithm solutions.

  2. Simulative Design of Pad Structure for High Density Electronic Interconnection

    Institute of Scientific and Technical Information of China (English)

    Mingyu LI; Chunqing WANG

    2005-01-01

    Solder bridge is a serious defect of solder joints in ultrafine pitch electronic device assemblies. Generation of the solder bridge is closely related to forming process of the solder joints. A three-dimensional model to simulate the formation of the solder bridge of QFP256 (quad flat packaging with 256 leads) is established and numerically calculated to predict the formation shape of the solder joints using surface evolver program. Based on the model, influence of structure of pads printed on circuit board on solder bridging is investigated. The results show that there is a critical solder volume Vc for solder joints to avoid solder bridging, and parameters of the pad size influence the critical solder volume.

  3. A novel three-dimensional variant of the watershed transform for segmentation of electron density maps.

    Science.gov (United States)

    Volkmann, Niels

    2002-01-01

    Electron density maps at moderate resolution are often difficult to interpret due to the lack of recognizable features. This is especially true for electron tomograms that suffer in addition to the resolution limitation from low signal-to-noise ratios. Reliable segmentation of such maps into smaller, manageable units can greatly facilitate interpretation. Here, we present a segmentation approach targeting three-dimensional electron density maps derived by electron microscopy. The approach consists of a novel three-dimensional variant of the immersion-based watershed algorithm. We tested the algorithm on calculated data and applied it to a wide variety of electron density maps ranging from reconstructions of single macromolecules to tomograms of subcellular structures. The results indicate that the algorithm is reliable, efficient, accurate, and applicable to a wide variety of biological problems.

  4. Preliminary Analysis of the Hysteresis Phenomenon in Electron Cyclotron Resonance Plasma

    Institute of Scientific and Technical Information of China (English)

    LIU Ming-Hai; HU Xi-Wei; YU Guo-Yang; WU Qin-Chong; PAN Yuan

    2001-01-01

    The hysteresis phenomenon in electron cyclotron resonance plasma has been investigated theoretically by solvingthe equations of the density and energy balance of electrons and by taking the effects of several collisions suchas ionization and recombination into account. The results show that multiple steady states in experimentalmeasurements can be characterized by considering the fact that the energy balance function has three differentreal roots in certain regions of parameters. One root represents a saddle point and other roots represent stablepoints, that is, the system is bistable. The effects of ionization and the energy transformation due to the collisionsbetween the electron and neutral gas are also discussed.

  5. Verification of EPA's " Preliminary remediation goals for radionuclides" (PRG) electronic calculator

    Energy Technology Data Exchange (ETDEWEB)

    Stagich, B. H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-03-29

    The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides information on establishing PRGs for radionuclides at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) sites with radioactive contamination (Verification Study Charge, Background). These risk-based PRGs set concentration limits using carcinogenic toxicity values under specific exposure conditions (PRG User’s Guide, Section 1). The purpose of this verification study is to ascertain that the computer codes has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly.

  6. A preliminary study of the electron cyclotron resonance ion source for the RAON injector

    Science.gov (United States)

    Hong, I. S.; Kim, Y.; Choi, S. J.; Heo, J. I.; Jin, H. C.; Park, B. S.

    2016-09-01

    We have built and tested an electron cyclotron resonance (ECR) ion source for the Rare Isotope Accelerator of Newness (RAON) injector. Fully superconducting magnets were developed for the ECR ion source. First, an oxygen plasma was ignited, and a preliminary highly-charged oxygen beam was extracted. Next, a 100 μA beam current of oxygen 5+ was extracted when a 1 kW microwave power was injected using a 28 GHz gyrotron. Finally, an off-site test facility was proposed to test the components of the injector by using heavy-ion beams generated by the ECR ion source.

  7. Generalization of the Kohn-Sham system enabling representing arbitary one electron density matrices

    CERN Document Server

    van Dam, Hubertus J J

    2015-01-01

    Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of the Kohn-Sham wavefunction admits only idem-potent one electron density matrices whereas wavefunctions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept, and introducing a suitable dot-product as well as a probability density a non-interacting system can be chosen that can represent the one-electron density matrix of any system, even one with fractional occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. Thi...

  8. On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation

    CERN Document Server

    Fromager, Emmanuel

    2014-01-01

    The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of Configuration Interaction methods with orbital occupation functionals is explored at the formal level through the separation of correlation effects in the orbital space. When applied to model Hamiltonians, this approach leads to an exact Site-Occupation Embedding Theory (SOET). An adiabatic connection expression is derived for the complementary bath functional and a comparison with Density Matrix Embedding Theory (DMET) is made. Illustrative results are given for the simple two-site Hubbard model. SOET is then applied to a quantum chemical Hamiltonian, thus leading to an exact Complete Active Space Site-Occupation Functional Theory (CASSOFT) where active electrons are correlated explicitly within the CAS and the remaining contributions to the correlation energy are described...

  9. Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz

    2009-11-01

    Full Text Available The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving many-electronic systems.

  10. Density Gradient Stabilization of Electron Temperature Gradient Driven Turbulence in a Spherical Tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Y; Mazzucato, E; Guttenfelder, W; Bell, R E; Domier, C W; LeBlanc, B P; Lee, K C; Luhmann Jr, N C; Smith, D R

    2011-03-21

    In this letter we report the first clear experimental observation of density gradient stabilization of electron temperature gradient driven turbulence in a fusion plasma. It is observed that longer wavelength modes, k⊥ρs ≤10, are most stabilized by density gradient, and the stabilization is accompanied by about a factor of two decrease in the plasma effective thermal diffusivity.

  11. Assessment studies on the inversion of satellite to satellite electron content to obtain electron density profiles in the ionosphere

    CERN Document Server

    Hochegger, G P

    2000-01-01

    The electron content data, obtained by satellite-to-satellite occultations of radio signals can lead to height profiles of electron density by discrete inversion. Since there is no possibility to verify such profiles by means of other measurements (practically never measurements at the same time and same location) it was necessary to simulate occultation scenarios by means of an ionosphere model to obtain a large number of comparisons sufficient for investigations on a statistical basis. The obtained electron contents were inverted and compared with electron density height profiles, obtained with the same ionospheric model for the occultation point. The differences between these profiles were investigated (difference between the F2-peak maxima, the height of the maxima, the shape of the topside and bottom side ionosphere). Since simulations were done for chosen locations (250 randomly spread on the globe) for every month and every second hour and for two solar activity levels (HSA and LSA), a whole year was '...

  12. Role of Density Gradient Driven Trapped Electron Modes in the H-Mode Inner Core with Electron Heating

    Science.gov (United States)

    Ernst, D.

    2015-11-01

    We present new experiments and nonlinear gyrokinetic simulations showing that density gradient driven TEM (DGTEM) turbulence dominates the inner core of H-Mode plasmas during strong electron heating. Thus α-heating may degrade inner core confinement in H-Mode plasmas with moderate density peaking. These DIII-D low torque quiescent H-mode experiments were designed to study DGTEM turbulence. Gyrokinetic simulations using GYRO (and GENE) closely match not only particle, energy, and momentum fluxes, but also density fluctuation spectra, with and without ECH. Adding 3.4 MW ECH doubles Te /Ti from 0.5 to 1.0, which halves the linear TEM critical density gradient, locally flattening the density profile. Density fluctuations from Doppler backscattering (DBS) intensify near ρ = 0.3 during ECH, displaying a band of coherent fluctuations with adjacent toroidal mode numbers. GYRO closely reproduces the DBS spectrum and its change in shape and intensity with ECH, identifying these as coherent TEMs. Prior to ECH, parallel flow shear lowers the effective nonlinear DGTEM critical density gradient 50%, but is negligible during ECH, when transport displays extreme stiffness in the density gradient. GS2 predictions show the DGTEM can be suppressed, to avoid degradation with electron heating, by broadening the current density profile to attain q0 >qmin > 1 . A related experiment in the same regime varied the electron temperature gradient in the outer half-radius (ρ ~ 0 . 65) using ECH, revealing spatially coherent 2D mode structures in the Te fluctuations measured by ECE imaging. Fourier analysis with modulated ECH finds a threshold in Te profile stiffness. Supported by the US DOE under DE-FC02-08ER54966 and DE-FC02-04ER54698.

  13. first-principle calculation of electrons charge density in the diamond ...

    African Journals Online (AJOL)

    DR. AMINU

    In a typical modern electronic structure calculation, the charge density is obtained from a certain ... normalized Slater atomic orbital for multi-electron atoms and ions. Since the spherical .... are used as a first approximation (John and Stefan, 2003). 124 ..... Dalton, and Thomas R. Kochler (Plenum Press, New. York) p. 183.

  14. Description of correlated densities for few-electron atoms by simple functional forms

    Energy Technology Data Exchange (ETDEWEB)

    Porras, I.; Arias de Saavedra, F. [Univ. de Granada (Spain). Dept. de Fisica Moderna

    1999-02-20

    Simple analytical functional forms for the electron density of two- and three-electron atoms which reproduce fairly the correlated (exact) values are presented. The procedure is based on the fitting of an auxiliary f(r) function which has adequate properties for this purpose and can be extended to more complex atoms.

  15. Influence of carrier density on the electronic cooling channels of bilayer graphene

    NARCIS (Netherlands)

    Limmer, T.; Houtepen, A.J.; Niggebaum, A.; Tautz, R.; Da Como, E.

    2011-01-01

    We study the electronic cooling dynamics in a single flake of bilayer graphene by femtosecond transient absorption probing the photon-energy range 0.25–1.3 eV. From the transients, we extract the carrier cooling curves for different initial temperatures and densities of the photoexcited electrons an

  16. On extending Kohn-Sham density functionals to systems with fractional number of electrons.

    Science.gov (United States)

    Li, Chen; Lu, Jianfeng; Yang, Weitao

    2017-06-07

    We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

  17. Effect of q-nonextensive parameter and saturation time on electron density steepening in electron-positron-ion plasmas

    Science.gov (United States)

    Hashemzadeh, M.

    2015-11-01

    The effect of q-nonextensive parameter and saturation time on the electron density steepening in electron-positron-ion plasmas is studied by particle in cell method. Phase space diagrams show that the size of the holes, and consequently, the number of trapped particles strongly depends on the q-parameter and saturation time. Furthermore, the mechanism of the instability and exchange of energy between electron-positron and electric field is explained by the profiles of the energy density. Moreover, it is found that the q-parameter, saturation time, and electron and positron velocities affect the nonlinear evolution of the electron density which leads to the steepening of its structure. The q-nonextensive parameter or degree of nonextensivity is the relation between temperature gradient and potential energy of the system. Therefore, the deviation of q-parameter from unity indicates the degree of inhomogeneity of temperature or deviation from equilibrium. Finally, using the kinetic theory, a generalized q-dispersion relation is presented for electron-positron-ion plasma systems. It is found that the simulation results in the linear regime are in good agreement with the growth rate results obtained by the kinetic theory.

  18. Validation of Ionosonde Electron Density Reconstruction Algorithms with IONOLAB-RAY in Central Europe

    Science.gov (United States)

    Gok, Gokhan; Mosna, Zbysek; Arikan, Feza; Arikan, Orhan; Erdem, Esra

    2016-07-01

    Ionospheric observation is essentially accomplished by specialized radar systems called ionosondes. The time delay between the transmitted and received signals versus frequency is measured by the ionosondes and the received signals are processed to generate ionogram plots, which show the time delay or reflection height of signals with respect to transmitted frequency. The critical frequencies of ionospheric layers and virtual heights, that provide useful information about ionospheric structurecan be extracted from ionograms . Ionograms also indicate the amount of variability or disturbances in the ionosphere. With special inversion algorithms and tomographical methods, electron density profiles can also be estimated from the ionograms. Although structural pictures of ionosphere in the vertical direction can be observed from ionosonde measurements, some errors may arise due to inaccuracies that arise from signal propagation, modeling, data processing and tomographic reconstruction algorithms. Recently IONOLAB group (www.ionolab.org) developed a new algorithm for effective and accurate extraction of ionospheric parameters and reconstruction of electron density profile from ionograms. The electron density reconstruction algorithm applies advanced optimization techniques to calculate parameters of any existing analytical function which defines electron density with respect to height using ionogram measurement data. The process of reconstructing electron density with respect to height is known as the ionogram scaling or true height analysis. IONOLAB-RAY algorithm is a tool to investigate the propagation path and parameters of HF wave in the ionosphere. The algorithm models the wave propagation using ray representation under geometrical optics approximation. In the algorithm , the structural ionospheric characteristics arerepresented as realistically as possible including anisotropicity, inhomogenity and time dependence in 3-D voxel structure. The algorithm is also used

  19. A unifying probabilistic Bayesian approach to derive electron density from MRI for radiation therapy treatment planning

    Science.gov (United States)

    Sudhan Reddy Gudur, Madhu; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang

    2014-11-01

    MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm’s accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2  ×  10-4), 283 for the intensity approach (p = 2  ×  10-6) and 282 without density

  20. A unifying probabilistic Bayesian approach to derive electron density from MRI for radiation therapy treatment planning.

    Science.gov (United States)

    Gudur, Madhu Sudhan Reddy; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang

    2014-11-07

    MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm's accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2  ×  10(-4)), 283 for the intensity approach (p = 2  ×  10(-6)) and 282 without density

  1. Investigation of the Electronic Structure of Solid Density Plasmas by X-Ray Scattering

    Energy Technology Data Exchange (ETDEWEB)

    Gregori, G; Glenzer, S H; Forest, F J; Kuhlbrodt, S; Redmer, R; Faussurier, G; Blancard, C; Renaudin, P; Landen, O L

    2003-05-19

    We present an improved analytical expression for the x-ray dynamic structure factor from a dense plasma which includes the effects of weakly bound electrons. This result can be applied to describe scattering from low to moderate Z plasmas, and it covers the entire range of plasma conditions that can be found in inertial confinement fusion experiments, from ideal to degenerate up to moderately coupled systems. We use our theory to interpret x-ray scattering experiments from solid density carbon plasma and to extract accurate measurements of electron temperature, electron density and charge state. We use our experimental results to validate various equation-of-state models for carbon plasmas.

  2. Electronic Structure Measurement of Solid Density Plasmas using X-Ray Scattering

    Energy Technology Data Exchange (ETDEWEB)

    Gregori, G; Glenzer, S H; Rogers, F J; Landen, O L; Blancard, C; Faussurier, G; Renaudin, P; Kuhlbrodt, S; Redmer, R

    2003-08-23

    We present an improved analytical expression for the x-ray dynamic structure factor from a dense plasma which includes the effects of weakly bound electrons. This result can be applied to describe scattering from low to moderate Z plasmas, and it covers the entire range of plasma conditions that can be found in inertial confinement fusion experiments, from ideal to degenerate up to moderately coupled systems. We use our theory to interpret x-ray scattering experiments from solid density carbon plasma and to extract accurate measurements of electron temperature, electron density and charge state. We use our experimental results to validate various equation-of-state models for carbon plasmas.

  3. Microsecond resolved electron density measurements with a hairpin resonator probe in a pulsed ICP discharge

    CERN Document Server

    Peterson, David; Larson, Lynda; Shannon, Steven

    2016-01-01

    Time resolved electron density measurements in pulsed RF discharges are shown using a hairpin resonance probe using low cost electronics, on par with normal Langmuir probe boxcar mode operation. Time resolution of less than one microsecond has been demonstrated. A signal generator produces the applied microwave frequency; the reflected waveform is passed through a directional coupler and filtered to remove the RF component. The signal is heterodyned with a frequency mixer and read by an oscilloscope. At certain points during the pulse, the plasma density is such that the applied frequency is the same as the resonance frequency of the probe/plasma system, creating a dip in the reflected signal. The applied microwave frequency is shifted in small increments in a frequency boxcar routine to determine the density as a function of time. The system uses a grounded probe to produce low cost, high fidelity, and highly reproducible electron density measurements that can work in harsh chemical environments. Measurement...

  4. A theoretical-electron-density databank using a model of real and virtual spherical atoms.

    Science.gov (United States)

    Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

    2017-08-01

    A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

  5. Quantum electronic stress: density-functional-theory formulation and physical manifestation.

    Science.gov (United States)

    Hu, Hao; Liu, Miao; Wang, Z F; Zhu, Junyi; Wu, Dangxin; Ding, Hepeng; Liu, Zheng; Liu, Feng

    2012-08-01

    The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σ(QE)) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σ(QE) = ΞΔn as a quantum analog of classical Hooke's law. Two distinct QES manifestations are demonstrated quantitatively by density functional theory calculations: (1) in the form of bulk stress induced by charge carriers and (2) in the form of surface stress induced by quantum confinement. Implications of QES in some physical phenomena are discussed to underlie its importance.

  6. Quantum Electronic Stress: Density-Functional-Theory Formulation and Physical Manifestation

    Science.gov (United States)

    Hu, Hao; Liu, Miao; Wang, Z. F.; Zhu, Junyi; Wu, Dangxin; Ding, Hepeng; Liu, Zheng; Liu, Feng

    2012-08-01

    The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σQE) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σQE=ΞΔn as a quantum analog of classical Hooke’s law. Two distinct QES manifestations are demonstrated quantitatively by density functional theory calculations: (1) in the form of bulk stress induced by charge carriers and (2) in the form of surface stress induced by quantum confinement. Implications of QES in some physical phenomena are discussed to underlie its importance.

  7. Photochemical response of the nighttime mesosphere to electric field heating—Onset of electron density enhancements

    Science.gov (United States)

    Kotovsky, D. A.; Moore, R. C.

    2016-05-01

    Onsets of electron density enhancements in the upper nighttime mesosphere produced by electric field heating of electrons are examined using a photochemical model that accounts for 29 dynamic species via a set of 156 reactions. Physical mechanisms are identified which result in electron density enhancements that continuously increase for up to several seconds after electric field heating, establishing the conditions under which early VLF scattering is either "fast" (20 ms, including "slow," ≥500 ms). During heating, O- ions are produced by heterolysis, e- + O2 → e- + O- + O+, and dissociative attachment, e-+ O2 → O- + O. Following heating, a significant proportion of O- ions associatively detach with molecular oxygen, O- + O2 → O3 + e-, and atomic oxygen, O- + O → O2 + e-. If enough O- ions are produced during heating such that O- detachment exceeds electron loss (predominantly attachment, e- + O3 → O2- + O, and/or electron-ion recombination), electron densities will continue to increase after heating has ended. Consequently, the total risetime of electron density enhancements produced by electric field heating is controlled by the duration of the electric field heating and (in some cases) the effects of O- detachment following heating.

  8. Bayesian electron density inference from JET lithium beam emission spectra using Gaussian processes

    Science.gov (United States)

    Kwak, Sehyun; Svensson, J.; Brix, M.; Ghim, Y.-C.; Contributors, JET

    2017-03-01

    A Bayesian model to infer edge electron density profiles is developed for the JET lithium beam emission spectroscopy (Li-BES) system, measuring Li I (2p-2s) line radiation using 26 channels with  ∼1 cm spatial resolution and 10∼ 20 ms temporal resolution. The density profile is modelled using a Gaussian process prior, and the uncertainty of the density profile is calculated by a Markov Chain Monte Carlo (MCMC) scheme. From the spectra measured by the transmission grating spectrometer, the Li I line intensities are extracted, and modelled as a function of the plasma density by a multi-state model which describes the relevant processes between neutral lithium beam atoms and plasma particles. The spectral model fully takes into account interference filter and instrument effects, that are separately estimated, again using Gaussian processes. The line intensities are inferred based on a spectral model consistent with the measured spectra within their uncertainties, which includes photon statistics and electronic noise. Our newly developed method to infer JET edge electron density profiles has the following advantages in comparison to the conventional method: (i) providing full posterior distributions of edge density profiles, including their associated uncertainties, (ii) the available radial range for density profiles is increased to the full observation range (∼26 cm), (iii) an assumption of monotonic electron density profile is not necessary, (iv) the absolute calibration factor of the diagnostic system is automatically estimated overcoming the limitation of the conventional technique and allowing us to infer the electron density profiles for all pulses without preprocessing the data or an additional boundary condition, and (v) since the full spectrum is modelled, the procedure of modulating the beam to measure the background signal is only necessary for the case of overlapping of the Li I line with impurity lines.

  9. Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project.

    Science.gov (United States)

    Pillet, S; Souhassou, M; Lecomte, C; Schwarz, K; Blaha, P; Rérat, M; Lichanot, A; Roversi, P

    2001-05-01

    This electron-density study on corundum (alpha-Al2O3) is part of the Multipole Refinement Project supported by the IUCr Commission on Charge, Spin and Momentum Densities. For this purpose, eight different data sets (two experimental and six theoretical) were chosen from which the electron density was derived by multipolar refinement (using the MOLLY program). The two experimental data sets were collected on a conventional CAD4 and at ESRF, ID11 with a CCD detector, respectively. The theoretical data sets consist of static, dynamic, static noisy and dynamic noisy moduli of structure factors calculated at the Hartree-Fock (HF) and density functional theory (DFT) levels. Comparisons of deformation and residual densities show that the multipolar analysis works satisfactorily but also indicate some drawbacks in the refinement. Some solutions and improvements during the refinements are proposed like contraction or expansion of the inner atomic shells or increasing the order of the spherical harmonic expansion.

  10. NATO Advanced Study Institute on Electron and Magnetization Densities in Molecules and Crystals

    CERN Document Server

    1980-01-01

    The interest of describing the ground state properties of a system in terms of one electron density (or its two spin components) is obvious, in particular due to the simple physical significance of this function. Recent experimental progress in diffraction made the measurement of charge and magnetization densities in crystalline solids possible, with an accuracy at least as good as theoretical accuracy. Theoretical developments of the many-body problem have proved the extreme importance of the one electron density function and presently, accurate methods of band structure determination become available. Parallel to the diffraction techniques, other domains of research (inelastic scattering, resonance, molecular spectroscopy) deal with quantities directly related to the one particle density. But the two types of studies do not interfere enough and one should obviously gain more information by interpreting all experiments that are related to the density together. It became necessary to have an International Sch...

  11. Density functional calculation of equilibrium geometry and electronic structure of pyrite

    Institute of Scientific and Technical Information of China (English)

    邱冠周; 肖奇; 胡岳华; 徐竞

    2001-01-01

    The equilibrium geometry and electronic structure of pyrite has been studied using self-consistent density-functional theory within the local density approximation (LDA). The optimum bulk geometry is in good agreement with crystallographic data. The calculated band structure and density of states in the region around the Fermi energy show that valence-band maximum (VBM) is at X (100), and the conduction-band minimum (CBM) is at G (000). The indirect and direct band gaps are 0.6eV and 0.74eV, respectively. The calculated contour map of difference of charge density shows excess charge in nonbonding d electron states on the Fe sites. The density increases between sulfur nuclei and between iron and sulfur nuclei qualitatively reveal that S-S bond and Fe-S bond are covalent binding.

  12. Effect of crosslink density on some properties of electron beam-irradiated styrene-butadiene rubber

    Energy Technology Data Exchange (ETDEWEB)

    Wang Qingguo [Key Laboratory of Rubber-plastics of Ministry of Education, Qingdao University of Science and Technology, Qingdao 266042 (China); School of Polymer Science and Engineering, Qingdao University of Science and Technology, Qingdao 266042 (China)], E-mail: qwang@qust.edu.cn; Wang Fenlan [School of Polymer Science and Engineering, Qingdao University of Science and Technology, Qingdao 266042 (China); Cheng Kuo [Jiangsu Dasheng Heat Shrinkable Material Co., Ltd. Wujiang city 215214 (China)

    2009-11-15

    Crosslink densities of electron beam (EB)-irradiated styrene-butadiene rubber (SBR) samples were measured by using a novel magnetic resonance crosslink density spectrometer (MRCDS). With 1,1,1-trimethylolpropane triacrylate (TMPTA) loading increasing, the crosslink density of EB-irradiated SBR increases up to a certain level, and then decreases in the irradiation dose range 50-200 kGy. Tensile strength, elongation at break, thermal stability and pyrolysis products of the EB-irradiated SBR samples with different crosslink densities were also studied in this paper.

  13. Effect of crosslink density on some properties of electron beam-irradiated styrene-butadiene rubber

    Science.gov (United States)

    Wang, Qingguo; Wang, Fenlan; Cheng, Kuo

    2009-11-01

    Crosslink densities of electron beam (EB)-irradiated styrene-butadiene rubber (SBR) samples were measured by using a novel magnetic resonance crosslink density spectrometer (MRCDS). With 1,1,1-trimethylolpropane triacrylate (TMPTA) loading increasing, the crosslink density of EB-irradiated SBR increases up to a certain level, and then decreases in the irradiation dose range 50-200 kGy. Tensile strength, elongation at break, thermal stability and pyrolysis products of the EB-irradiated SBR samples with different crosslink densities were also studied in this paper.

  14. The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Khan, Wilayat, E-mail: walayat76@gmail.com [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

    2014-04-01

    Highlights: • FP-LAPW technique is used for calculating the electronic structure. • The band structure shows that the calculated compound is semiconductor. • The complex dielectric function has been calculated. • Nonlinear optical properties has also been calculated. • This compound can be used for molecular engineering of the crystals. - Abstract: Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, electronic charge density, linear and non-linear optical properties of α-LiAlTe{sub 2} compound having tetragonal symmetry with space group I4{sup ¯}2d. The electronic structure are calculated using the Ceperley Alder local density approach (CA-LDA), Perdew Burke and Ernzerhof generalize gradient approach (PBE-GGA), Engel–Vosko generalize gradient approach (EVGGA) and modified Becke Johnson approach (mBJ). Band structure calculations of (α-LiAlTe{sub 2}) depict semiconducting nature with direct band gap of 2.35 eV (LDA), 2.48 eV (GGA), 3.05 eV (EVGGA) and 3.13 eV (mBJ), which is comparable to experimental value. The calculated electronic charge density show ionic interaction between Te and Li atoms and polar covalent interaction between Al and Te atoms. Some optical susceptibilities like dielectric constants, refractive index, extension co-efficient, reflectivity and energy loss function have been calculated and analyzed on the basis of electronic structure. The compound α-LiAlTe{sub 2} provides a considerable negative value of birefringence of −0.01. Any anisotropy observed in the linear optical properties which are in favor to enhance the nonlinear optical properties. The symbol χ{sub abc}{sup (2)}(ω) represents the second order nonlinear optical susceptibilities, possess six non-zero components in this symmetry (tetragonal), called: 1 2 3, 2 1 3, 2 3 1, 1 3 2, 3 1 2 and 3 2 1

  15. Measurements of electron cloud density in the CERN Super Proton Synchrotron with the microwave transmission method

    Directory of Open Access Journals (Sweden)

    S. Federmann

    2011-01-01

    Full Text Available The electron cloud effect can pose severe performance limitations in high-energy particle accelerators as the CERN Super Proton Synchrotron (SPS. Mitigation techniques such as vacuum chamber thin film coatings with low secondary electron yields (SEY<1.3 aim to reduce or even suppress this effect. The microwave transmission method, developed and first applied in 2003 at the SPS, measures the integrated electron cloud density over a long section of an accelerator. This paper summarizes the theory and measurement principle and describes the new SPS microwave transmission setup used to study the electron cloud mitigation of amorphous carbon coated SPS dipole vacuum chambers. Comparative results of carbon coated and bare stainless steel dipole vacuum chambers are given for the beam with nominal LHC 25 ns bunch-to-bunch spacing in the SPS and the electron cloud density is derived.

  16. Electron Cloud Density Measurements in Accelerator Beam-pipe Using Resonant Microwave Excitation

    CERN Document Server

    Sikora, John P

    2013-01-01

    An accelerator beam can generate low energy electrons in the beam-pipe, generally called electron cloud, that can produce instabilities in a positively charged beam. One method of measuring the electron cloud density is by coupling microwaves into and out of the beam-pipe and observing the response of the microwaves to the presence of the electron cloud. This paper describes a technique in which the beam-pipe is resonantly excited with microwaves and the electron cloud density calculated from the change that it produces in the resonant frequency of the beam-pipe. The resonant technique has the advantage that measurements can be localized to sections of beam-pipe that are a meter or less in length, as well as greatly improving the signal to noise ratio.

  17. [Research on electron density in DC needle-plate corona discharge at atmospheric pressure].

    Science.gov (United States)

    Liu, Zhi-Qiang; Guo, Wei; Liu, Tao-Tao; Wu, Wen-Shuo; Liu, Shu-Min

    2013-11-01

    Using needle-plate discharge device, corona discharge experiment was done in the atmosphere. Through photo of spot size of light-emitting area, the relationship between the voltage and thickness of corona layer was discussed. When the distance between tip and plate is fixed, the thickness of corona layer increases with the increase in voltage; when the voltage is fixed, the thickness of corona layer decreases with the increase in the distance between tip and plate. As spectral intensity of N2 (C3pi(u)) (337.1 nm)reflects high energy electron density, it was measured with emission spectrometry. The results show that high energy electron density is the biggest near the needle tip and the relationship between high energy electron density and voltage is basically linear increasing. Fixing voltage, high energy electron density decreases with the increase in the distance between tip and plate. When the voltage and the distance between tip and plate are fixed, the high energy electron density increases with the decrease in the curvature radius of needle tip. These results are of great importance for the study of plasma parameters of corona discharge.

  18. Two-Dimensional Electron Density Measurement of Positive Streamer Discharge in Atmospheric-Pressure Air

    Science.gov (United States)

    Inada, Yuki; Ono, Ryo; Kumada, Akiko; Hidaka, Kunihiko; Maeyama, Mitsuaki

    2016-09-01

    The electron density of streamer discharges propagating in atmospheric-pressure air is crucially important for systematic understanding of the production mechanisms of reactive species utilized in wide ranging applications such as medical treatment, plasma-assisted ignition and combustion, ozone production and environmental pollutant processing. However, electron density measurement during the propagation of the atmospheric-pressure streamers is extremely difficult by using the conventional localized type measurement systems due to the streamer initiation jitters and the irreproducibility in the discharge paths. In order to overcome the difficulties, single-shot two-dimensional electron density measurement was conducted by using a Shack-Hartmann type laser wavefront sensor. The Shack-Hartmann sensor with a temporal resolution of 2 ns was applied to pulsed positive streamer discharges generated in an air gap between pin-to-plate electrodes. The electron density a few ns after the streamer initiation was 7*1021m-3 and uniformly distributed along the streamer channel. The electron density and its distribution profile were compared with a previous study simulating similar streamers, demonstrating good agreement. This work was supported in part by JKA and its promotion funds from KEIRIN RACE. The authors like to thank Mr. Kazuaki Ogura and Mr. Kaiho Aono of The University of Tokyo for their support during this work.

  19. Laser and Pulsed Power Electron Density Imaging Through Talbot-Lau X-ray Deflectometry

    Science.gov (United States)

    Valdivia Leiva, Maria Pia; Stutman, Dan; Stoeckl, Christian; Mileham, Chad; Begischev, Ildar; Theobald, Wolfgang; Bromage, Jake; Regan, Sean; Klein, Salee; Muñoz-Cordovez, Gonzalo; Vescovi, Milenko; Valenzuela-Villaseca, Vicente; Veloso, Felipe

    2016-10-01

    A Talbot-Lau X-ray Deflectometer was deployed using laser driven and x-pinch x-ray backlighters. The Talbot-Lau X-ray Deflectometer is an ideal electron density diagnostic for High Energy Density plasmas with the potential to simultaneously deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single image with source limited resolution. Grating survival and electron density mapping was demonstrated for 10-29 J, 8-30 ps laser pulses using Cu foil targets at the Multi-TeraWatt facility. An areal electron density of 0.050 g/cm2 was obtained at the center of a fluoro-nylon fiber of 300 mm diameter with a source FWHM of 80 µm and resolution of 50 µm. Grating survival and Moiré pattern formation was demonstrated using a Cu x-pinch plasma of FWHM 27 µm, driven by the 350 kA, 350 ns Llampudken pulsed power generator. These results closely match simulations and laboratory results. It was demonstrated that the technique can detect both sharp and smooth density gradients in the range of 2x1023 to 2x1025 cm-3, thus allowing implementation of the electron density technique as a HED plasma diagnostic in both laser and pulsed power experiments U.S. DoE/NNSA and DE-NA0002955.

  20. Two-resonance probe for measuring electron density in low-pressure plasmas

    Science.gov (United States)

    Kim, D. W.; You, S. J.; Kim, S. J.; Kim, J. H.; Oh, W. Y.

    2017-04-01

    A technique for measuring double-checked electron density using two types of microwave resonance is presented. Simultaneous measurement of the resonances (plasma and quarter-wavelength resonator resonances), which were used for the cutoff probe (CP) and hairpin probe (HP), was achieved by the proposed microwave resonance probe. The developed two-resonance probe (TRP) consists of parallel separated coaxial cables exposing the radiation and detection tips. The structure resembles that of the CP, except the gapped coaxial cables operate not only as a microwave feeder for the CP but also as a U- shaped quarter-wavelength resonator for the HP. By virtue of this structure, the microwave resonances that have typically been used for measuring the electron density for the CP and HP were clearly identified on the microwave transmission spectrum of the TRP. The two types of resonances were measured experimentally under various power and pressure conditions for the plasma. A three-dimensional full-wave simulation model for the TRP is also presented and used to investigate and reproduce the resonances. The electron densities inferred from the resonances were compared and showed good agreement. Quantitative differences between the densities were attributed to the effects of the sheath width and spatial density gradient on the resonances. This accessible technique of using the TRP to obtain double-checked electron densities may be useful for comparative study and provides complementary uses for the CP and HP.

  1. A density-temperature description of the outer electron radiation belt during geomagnetic storms

    Energy Technology Data Exchange (ETDEWEB)

    Borovsky, Joseph E [Los Alamos National Laboratory; Cayton, Thomas E [Los Alamos National Laboratory; Denton, Michael H [LANCASTER UNIV

    2009-01-01

    Electron flux measurements from 7 satellites in geosynchronous orbit from 1990-2007 are fit with relativistic bi-Maxwellians, yielding a number density n and temperature T description of the outer electron radiation belt. For 54.5 spacecraft years of measurements the median value ofn is 3.7x10-4 cm-3 and the median value ofT is 142 keY. General statistical properties of n, T, and the 1.1-1.5 MeV flux J are investigated, including local-time and solar-cycle dependencies. Using superposed-epoch analysis triggered on storm onset, the evolution of the outer electron radiation belt through high-speed-steam-driven storms is investigated. The number density decay during the calm before the storm is seen, relativistic-electron dropouts and recoveries from dropout are investigated, and the heating of the outer electron radiation belt during storms is examined. Using four different triggers (SSCs, southward-IMF CME sheaths, southward-IMF magnetic clouds, and minimum Dst), CME-driven storms are analyzed with superposed-epoch techniques. For CME-driven storms an absence of a density decay prior to storm onset is found, the compression of the outer electron radiation belt at time of SSC is analyzed, the number-density increase and temperature decrease during storm main phase is seen, and the increase in density and temperature during storm recovery phase is observed. Differences are found between the density-temperature and the flux descriptions, with more information for analysis being available in the density-temperature description.

  2. A density-temperature description of the outer electron radiation belt during geomagnetic storms

    Energy Technology Data Exchange (ETDEWEB)

    Borovsky, Joseph E [Los Alamos National Laboratory; Cayton, Thomas E [Los Alamos National Laboratory; Denton, Michael H [LANCASTER UNIV

    2009-01-01

    Electron flux measurements from 7 satellites in geosynchronous orbit from 1990-2007 are fit with relativistic bi-Maxwellians, yielding a number density n and temperature T description of the outer electron radiation belt. For 54.5 spacecraft years of measurements the median value ofn is 3.7x10-4 cm-3 and the median value ofT is 142 keY. General statistical properties of n, T, and the 1.1-1.5 MeV flux J are investigated, including local-time and solar-cycle dependencies. Using superposed-epoch analysis triggered on storm onset, the evolution of the outer electron radiation belt through high-speed-steam-driven storms is investigated. The number density decay during the calm before the storm is seen, relativistic-electron dropouts and recoveries from dropout are investigated, and the heating of the outer electron radiation belt during storms is examined. Using four different triggers (SSCs, southward-IMF CME sheaths, southward-IMF magnetic clouds, and minimum Dst), CME-driven storms are analyzed with superposed-epoch techniques. For CME-driven storms an absence of a density decay prior to storm onset is found, the compression of the outer electron radiation belt at time of SSC is analyzed, the number-density increase and temperature decrease during storm main phase is seen, and the increase in density and temperature during storm recovery phase is observed. Differences are found between the density-temperature and the flux descriptions, with more information for analysis being available in the density-temperature description.

  3. An Examination of FORMOSAT-3/COSMIC Ionospheric Electron Density Profile: Data Quality Criteria and Comparisons with the IRI Model

    Directory of Open Access Journals (Sweden)

    Kuo-Feng Yang

    2009-01-01

    Full Text Available In this article, we analyze the properties of ionospheric electron density profiling retrieved from FORMOSAT-3/COSMIC radio occultation measurements. Two parameters, namely, the gradient and fluctuation of the topside electron density profile, serve as indicators to quantitatively describe the data quality of the retrieved electron density profile. On the basis of 8 month data (June 2006 - January 2007, we find that on average 93% of the electron density profiles have upper electron density gradients and electron density fluctuations smaller than -0.02 #/m3/m and 0.2, respectively, which can be treated as good data for further analysis. The same results are also achieved for the peak height of the electron density. After removing the questionable data, we compare the general behaviors of the electron density between FORMOSAT-3 and the IRI model. It is found that the global distributions of the peak height and the peak electron density for the FORMOSAT-3/COSMIC data are generally consistent with those for the IRI model. However, a significant difference between their scale heights of the topside electron density profiles is found. It suggests that the shape of the topside electron density profile in the IRI model should be revised accordingly such that it more closely resembles the real situation.

  4. Electron density measurement in gas discharge plasmas by optical and acoustic methods

    Science.gov (United States)

    Biagioni, A.; Anania, M. P.; Bellaveglia, M.; Chiadroni, E.; Cianchi, A.; Di Giovenale, D.; Di Pirro, G.; Ferrario, M.; Filippi, F.; Mostacci, A.; Pompili, R.; Shpakov, V.; Vaccarezza, C.; Villa, F.; Zigler, A.

    2016-08-01

    Plasma density represents a very important parameter for both laser wakefield and plasma wakefield acceleration, which use a gas-filled capillary plasma source. Several techniques can be used to measure the plasma density within a capillary discharge, which are mainly based on optical diagnostic methods, as for example the well-known spectroscopic method using the Stark broadening effect. In this work, we introduce a preliminary study on an alternative way to detect the plasma density, based on the shock waves produced by gas discharge in a capillary. Firstly, the measurements of the acoustic spectral content relative to the laser-induced plasmas by a solid target allowed us to understand the main properties of the acoustic waves produced during this kind of plasma generation; afterwards, we have extended such acoustic technique to the capillary plasma source in order to calibrate it by comparison with the stark broadening method.

  5. Results of Ionospheric Heating Experiments Involving an Enhancement in Electron Density in the High Latitude Ionosphere

    Science.gov (United States)

    Wu, Jun; Wu, Jian; Xu, Zhengwen

    2016-09-01

    Observations are presented of the phenomenon of the enhancement in electron density and temperature that is caused by a powerful pump wave at a frequency near the fifth gyrofrequency. The observations show that the apparent enhancement in electron density extending over a wide altitude range and the enhancement in electron temperature around the reflection altitude occur as a function of pump frequency. Additionally, the plasma line spectra show unusual behavior as a function of pump frequency. In conclusion, the upper hybrid wave resonance excited by the pump wave plays a dominating role and leads to the enhancement in electron temperature at the upper hybrid altitude. The phenomenon of apparent enhancement in electron density does not correspond to the true enhancement in electron density, this may be due to some mechanism that preferentially involves the plasma transport process and leads to the strong backscatter of radar wave along the magnetic line, which remains to be determined. supported by National Natural Science Foundation of China (No. 40831062)

  6. Density and localized states' impact on amorphous carbon electron transport mechanisms

    Science.gov (United States)

    Caicedo-Dávila, S.; Lopez-Acevedo, O.; Velasco-Medina, J.; Avila, A.

    2016-12-01

    This work discusses the electron transport mechanisms that we obtained as a function of the density of amorphous carbon (a-C) ultra-thin films. We calculated the density of states (total and projected), degree of electronic states' localization, and transmission function using the density functional theory and nonequilibrium Green's functions method. We generated 25 sample a-C structures using ab-initio molecular dynamics within the isothermal-isobaric ensemble. We identified three transport regimes as a function of the density, varying from semimetallic in low-density samples ( ≤2.4 g/cm3) to thermally activated in high-density ( ≥2.9 g/cm3) tetrahedral a-C. The middle-range densities (2.4 g/cm3 ≤ρ≤ 2.9 g/cm3) are characterized by resonant tunneling and hopping transport. Our findings offer a different perspective from the tight-binding model proposed by Katkov and Bhattacharyya [J. Appl. Phys. 113, 183712 (2013)], and agree with experimental observations in low-dimensional carbon systems [see S. Bhattacharyya, Appl. Phys. Lett. 91, 21 (2007)]. Identifying transport regimes is crucial to the process of understanding and applying a-C thin film in electronic devices and electrode coating in biosensors.

  7. Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surface.

    Science.gov (United States)

    Micha, David A

    2012-12-14

    Photoinduced electron transfer at a nanostructured surface leads to localized transitions and involves three different types of non-adiabatic couplings: vertical electronic transitions induced by light absorption emission, coupling of electronic states by the momentum of atomic motions, and their coupling due to interactions with electronic density fluctuations and vibrational motions in the substrate. These phenomena are described in a unified way by a reduced density matrix (RDM) satisfying an equation of motion that contains dissipative rates. The RDM treatment is used here to distinguish non-adiabatic phenomena that are localized from those due to interaction with a medium. The fast decay of localized state populations due to electronic density fluctuations in the medium has been treated within the Lindblad formulation of rates. The formulation is developed introducing vibronic states constructed from electron orbitals available from density functional calculations, and from vibrational states describing local atomic displacements. Related ab initio molecular dynamics calculations have provided diabatic momentum couplings between excited electronic states. This has been done in detail for an indirect photoexcitation mechanism of the surface Ag(3)Si(111):H, which leads to long lasting electronic charge separation. The resulting coupled density matrix equations are solved numerically to obtain the population of the final charge-separated state as it changes over time, for several values of the diabatic momentum coupling. New insight and unexpected results are presented here which can be understood in terms of photoinduced non-adiabatic transitions involving many vibronic states. It is found that the population of long lasting charge separation states is larger for smaller momentum coupling, and that their population grows faster for smaller coupling.

  8. Role of substituents on the reactivity and electron density profile of diimine ligands: A density functional theory based study

    Indian Academy of Sciences (India)

    Bhakti S Kulkarni; Deepti Mishra; Sourav Pal

    2013-09-01

    In this paper, we study the reactivity of diimines like 2, 2'-bipyridine, 1, l0-phenanthroline and 1, 2, 4-triazines using density-based reactivity descriptors. We discuss the enhancement or diminution in the reactivity of these ligands as a function of two substituent groups, namely methyl (-CH3) group and phenyl (-C6H5) group. The global reactivity descriptors explain the global affinity and philicity of these ligands, whereas the local softness depicts the particular site selectivity. The inter-molecular reactivity trends for the same systems are analysed through the philicity and group philicity indices. The -donor character of these ligands is quantified with the help of electron density profile. In addition, the possible strength of interaction of these ligands with metal ions is supported with actual reaction energies of Ru-L complexes.

  9. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.;

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio...

  10. Electron beam manipulation, injection and acceleration in plasma wakefield accelerators by optically generated plasma density spikes

    Energy Technology Data Exchange (ETDEWEB)

    Wittig, Georg; Karger, Oliver S.; Knetsch, Alexander [Institute of Experimental Physics, University of Hamburg, 22761 Hamburg (Germany); Xi, Yunfeng; Deng, Aihua; Rosenzweig, James B. [Particle Beam Physics Laboratory, UCLA, Los Angeles, CA 90095 (United States); Bruhwiler, David L. [RadiaSoft LLC, Boulder, CO 80304 (United States); RadiaBeam Technologies LLC (United States); Smith, Jonathan [Tech-X UK Ltd, Daresbury, Cheshire WA4 4FS (United Kingdom); Sheng, Zheng-Ming; Jaroszynski, Dino A.; Manahan, Grace G. [Physics Department, SUPA, University of Strathclyde, Glasgow G4 0NG (United Kingdom); Hidding, Bernhard [Institute of Experimental Physics, University of Hamburg, 22761 Hamburg (Germany); Physics Department, SUPA, University of Strathclyde, Glasgow G4 0NG (United Kingdom)

    2016-09-01

    We discuss considerations regarding a novel and robust scheme for optically triggered electron bunch generation in plasma wakefield accelerators [1]. In this technique, a transversely propagating focused laser pulse ignites a quasi-stationary plasma column before the arrival of the plasma wake. This localized plasma density enhancement or optical “plasma torch” distorts the blowout during the arrival of the electron drive bunch and modifies the electron trajectories, resulting in controlled injection. By changing the gas density, and the laser pulse parameters such as beam waist and intensity, and by moving the focal point of the laser pulse, the shape of the plasma torch, and therefore the generated trailing beam, can be tuned easily. The proposed method is much more flexible and faster in generating gas density transitions when compared to hydrodynamics-based methods, and it accommodates experimentalists needs as it is a purely optical process and straightforward to implement.

  11. Universal and robust electron-density assessment using dual-energy CT

    CERN Document Server

    Möhler, Christian; Richter, Christian; Greilich, Steffen

    2016-01-01

    Dual-energy computed tomography (DECT) can be used to acquire an electron-density and an effective-atomic-number image of the scanned object. We show that a simple one-parametric formula for the electron density follows from a basic assumption on the functional form of the cross section. This assumption is valid in the energy range relevant to a CT scanner and in the atomic number range relevant to human tissue. We propose a robust calibration for the electron-density equation, which is easily applicable using standard equipment, and provide parameters for two clinical DECT scanners. For the application in proton and ion radiation therapy, we suggest to use the relative cross section instead of the effective atomic number, as it enables a proper treatment of tissue mixtures, while providing the same contrast for diagnostic or delineation purposes.

  12. Electric field and electron density thresholds for coherent auroral echo onset

    Energy Technology Data Exchange (ETDEWEB)

    Kustov, A.V.; Uspensky, M.V.; Sofko, G.J.; Koehler, J.A. (Univ. of Saskatchewan, Saskatoon (Canada)); Jones, G.O.L.; Williams, P.J.S. (University College of Wales, Aberystwyth (United Kingdom))

    1993-05-01

    The authors study the threshold dependence of electron density and electric field for the observation of coherent auroral echo onset. They make use of Polar Geophysical Institute 83 MHz auroral radar and the EISCAT facility in Scandanavia, to simultaneously get plasma parameter information and coherent scatter observations. They observe an electron density threshold of roughly 2.5[times]10[sup 11] m[sup [minus]3] for electric fields of 15 - 20 mV/m (near the Farley-Buneman instability threshold). For electric fields of 5 - 10 mV/m echos are not observed for even twice the previous electron density. Echo strength is observed to have other parametric dependences.

  13. Time-dependent density functional theory for many-electron systems interacting with cavity photons.

    Science.gov (United States)

    Tokatly, I V

    2013-06-07

    Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

  14. Measuring the Density of a Molecular Cluster Injector via Visible Emission from an Electron Beam

    Energy Technology Data Exchange (ETDEWEB)

    Lundberg, D. P.; Kaita, R.; Majeski, R. M.; Stotler, D. P.

    2010-06-28

    A method to measure the density distribution of a dense hydrogen gas jet is pre- sented. A Mach 5.5 nozzle is cooled to 80K to form a flow capable of molecular cluster formation. A 250V, 10mA electron beam collides with the jet and produces Hα emission that is viewed by a fast camera. The high density of the jet, several 1016cm-3, results in substantial electron depletion, which attenuates the Hα emission. The attenuated emission measurement, combined with a simplified electron-molecule collision model, allows us to determine the molecular density profile via a simple iterative calculation.

  15. Temporal evolution of electron density and temperature in capillary discharge plasmas

    Science.gov (United States)

    Oh, Seong Y.; Uhm, Han S.; Kang, Hoonsoo; Lee, In W.; Suk, Hyyong

    2010-05-01

    Time-resolved spectroscopic measurements of a capillary discharge plasma of helium gas were carried out to obtain detailed information about dynamics of the discharge plasma column, where the fast plasma dynamics is determined by the electron density and temperature. Our measurements show that the electron density of the capillary plasma column increases sharply after gas breakdown and reaches its peak of the order of 1018 cm-3 within less than 100 ns, and then it decreases as time goes by. The result indicates that a peak electron density of 2.3×1018 cm-3 occurs about 65 ns after formation of the discharge current, which is ideal for laser wakefield acceleration experiments reported by Karsch et al. [New J. Phys. 9, 415 (2007)].

  16. Electron beam manipulation, injection and acceleration in plasma wakefield accelerators by optically generated plasma density spikes

    Science.gov (United States)

    Wittig, Georg; Karger, Oliver S.; Knetsch, Alexander; Xi, Yunfeng; Deng, Aihua; Rosenzweig, James B.; Bruhwiler, David L.; Smith, Jonathan; Sheng, Zheng-Ming; Jaroszynski, Dino A.; Manahan, Grace G.; Hidding, Bernhard

    2016-09-01

    We discuss considerations regarding a novel and robust scheme for optically triggered electron bunch generation in plasma wakefield accelerators [1]. In this technique, a transversely propagating focused laser pulse ignites a quasi-stationary plasma column before the arrival of the plasma wake. This localized plasma density enhancement or optical "plasma torch" distorts the blowout during the arrival of the electron drive bunch and modifies the electron trajectories, resulting in controlled injection. By changing the gas density, and the laser pulse parameters such as beam waist and intensity, and by moving the focal point of the laser pulse, the shape of the plasma torch, and therefore the generated trailing beam, can be tuned easily. The proposed method is much more flexible and faster in generating gas density transitions when compared to hydrodynamics-based methods, and it accommodates experimentalists needs as it is a purely optical process and straightforward to implement.

  17. A new proof of the analyticity of the electronic density of molecules

    CERN Document Server

    Jecko, Thierry

    2009-01-01

    We give a new, short proof of the regularity away from the nuclei of the electronic density of a molecule obtained in [1,2]. The new argument is based on the regularity properties of the Coulomb interactions underlined in [3] and on well-known elliptic technics. [1] S. Fournais, M. Hoffmann-Ostenhof, T. Hoffmann-Ostenhof, T. Oe stergaard Soerensen: The electron density is smooth away from the nuclei. Comm. Math. Phys. 228, no. 3 (2002), 401-415. [2] S. Fournais, M. Hoffmann-Ostenhof, T. Hoffmann-Ostenhof, T. Oestergaard Soerensen: Analyticity of the density of electronic wave functions. Ark. Mat. 42, no. 1 (2004), 87-106. [3] M. Klein, A. Martinez, R. Seiler, X.P. Wang: On the Born-Oppenheimer expansion for polyatomic molecules. Comm. Math. Phys. 143, no. 3, 607-639 (1992).

  18. Electron number density and temperature measurements in laser produced brass plasma

    Science.gov (United States)

    Shaltout, A. A.; Mostafa, N. Y.; Abdel-Aal, M. S.; Shaban, H. A.

    2010-04-01

    Laser-induced breakdown spectroscopy (LIBS) has been used for brass plasma diagnostic using a Nd:YAG laser at 1064 nm. Optimal experimental conditions were evaluated, including repetition rate, number of laser shots on sample, and laser energy. The plasma temperatures and the electron number densities were determined from the emission spectra of LIBS. Cu and Zn spectral lines were used for excitation temperature calculation using Saha-Boltzmann distribution as well as line pair ratio. It was found that, the excitation temperature calculated by using Saha-Boltzmann distribution and line pair ratio methods are not the same. The electron number density has been evaluated from the Stark broadening of Hα transition at 656.27 nm and the calculated electron number density is agreement with literature.

  19. An improved empirical formulation of an ionosphere bottomside electron density profile thickness parameter

    Science.gov (United States)

    Alazo-Cuartas, K.; Radicella, S. M.

    2017-10-01

    An improved empirical formulation for the characterization of the ;base point; of the bottomside ionospheric electron density profile is proposed. The ;base point; in an ionospheric layer is defined by the electron density profile height where the gradient dN/dh reaches a maximum. The difference between the height of the maximum electron density and the height of the ;base point; is proportional to the ionospheric F2 layer thickness parameter B2. The previous empirical formula links the maximum value of dN/dh to foF2 and M(3000)F2 scaled from the ionograms. The new formulation adds a dependence on the solar zenith angle. The use of the new equation improves substantially the calculation of the B2 thickness parameter used in the NeQuick model.

  20. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: application to the hydrogen molecule ion.

    Science.gov (United States)

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B

    2012-03-22

    This article presents the results of the first quantum simulations of the electronic flux density (j(e)) by the "coupled-channels" (CC) theory, the fundamentals of which are presented in the previous article [Diestler, D. J. J. Phys. Chem. A 2012, DOI: 10.1021/jp207843z]. The principal advantage of the CC scheme is that it employs exclusively standard methods of quantum chemistry and quantum dynamics within the framework of the Born-Oppenheimer approximation (BOA). The CC theory goes beyond the BOA in that it yields a nonzero j(e) for electronically adiabatic processes, in contradistinction to the BOA itself, which always gives j(e) = 0. The CC is applied to oriented H(2)(+) vibrating in the electronic ground state ((2)Σ(g)(+)), for which the nuclear and electronic flux densities evolve on a common time scale of about 22 fs per vibrational period. The system is chosen as a touchstone for the CC theory, because it is the only one for which highly accurate flux densities have been calculated numerically without invoking the BOA [Barth et al, Chem. Phys. Lett. 2009, 481, 118]. Good agreement between CC and accurate results supports the CC approach, another advantage of which is that it allows a transparent interpretation of the temporal and spatial properties of j(e).

  1. Bayesian electron density inference from JET lithium beam emission spectra using Gaussian processes

    CERN Document Server

    Kwak, Sehyun; Brix, M; Ghim, Y -c

    2016-01-01

    A Bayesian model to infer edge electron density profiles is developed for the JET lithium beam emission spectroscopy system, measuring Li I line radiation using 26 channels with ~1 cm spatial resolution and 10~20 ms temporal resolution. The density profile is modelled using a Gaussian process prior, and the uncertainty of the density profile is calculated by a Markov Chain Monte Carlo (MCMC) scheme. From the spectra measured by the transmission grating spectrometer, the Li line intensities are extracted, and modelled as a function of the plasma density by a multi-state model which describes the relevant processes between neutral lithium beam atoms and plasma particles. The spectral model fully takes into account interference filter and instrument effects, that are separately estimated, again using Gaussian processes. The line intensities are inferred based on a spectral model consistent with the measured spectra within their uncertainties, which includes photon statistics and electronic noise. Our newly devel...

  2. Far-infrared Michelson interferometer for tokamak electron density measurements using computer-generated reference fringes

    Energy Technology Data Exchange (ETDEWEB)

    Krug, P.A.; Stimson, P.A.; Falconer, I.S.

    1986-11-01

    A simple far-infrared interferometer which uses the 394 ..mu..m laser line from optically-pumped formic acid vapour to measure tokamak electron density is described. This interferometer is unusual in requiring only one detector and a single probing beam since reference fringes during the plasma shot are obtained by computer interpolation between the fringes observed immediately before and after the shot. Electron density has been measured with a phase resolution corresponding to + - 1/20 wavelength fringe shift, which is equivalent to a central density resolution of + - 0.1 x 10/sup 19/ m/sup -3/ for an assumed parabolic density distribution in a plasma of diameter of 0.2 m, and with a time resolution of 0.2 ms.

  3. Estimation of dislocation density from precession electron diffraction data using the Nye tensor.

    Science.gov (United States)

    Leff, A C; Weinberger, C R; Taheri, M L

    2015-06-01

    The Nye tensor offers a means to estimate the geometrically necessary dislocation density of a crystalline sample based on measurements of the orientation changes within individual crystal grains. In this paper, the Nye tensor theory is applied to precession electron diffraction automated crystallographic orientation mapping (PED-ACOM) data acquired using a transmission electron microscope (TEM). The resulting dislocation density values are mapped in order to visualize the dislocation structures present in a quantitative manner. These density maps are compared with other related methods of approximating local strain dependencies in dislocation-based microstructural transitions from orientation data. The effect of acquisition parameters on density measurements is examined. By decreasing the step size and spot size during data acquisition, an increasing fraction of the dislocation content becomes accessible. Finally, the method described herein is applied to the measurement of dislocation emission during in situ annealing of Cu in TEM in order to demonstrate the utility of the technique for characterizing microstructural dynamics.

  4. Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities

    Science.gov (United States)

    Chachiyo, Teepanis

    2016-07-01

    A simple correlation energy functional for the uniform electron gas is derived based on the second-order Moller-Plesset perturbation theory. It can reproduce the known correlation functional in the high-density limit, while in the mid-density range maintaining a good agreement with the near-exact correlation energy of the uniform electron gas to within 2 × 10-3 hartree. The correlation energy is a function of a density parameter rs and is of the form a * ln ( 1 + /b r s + /b rs 2 ) . The constants "a" and "b" are derived from the known correlation functional in the high-density limit. Comparisons to the Ceperley-Alder's near-exact Quantum Monte Carlo results and the Vosko-Wilk-Nusair correlation functional are also reported.

  5. Determination of Kohn-Sham effective potentials from electron densities using the differential virial theorem.

    Science.gov (United States)

    Ryabinkin, Ilya G; Staroverov, Viktor N

    2012-10-28

    We present an accurate method for constructing the Kohn-Sham effective potential corresponding to a given electron density in one-dimensional and spherically symmetric systems. The method is based on the differential virial theorem--an exact relation between the effective potential, the electron density, and the kinetic energy density. A distinctive feature of the proposed technique is that it employs a size-consistent bosonic reference potential to ensure the correct asymptotic behavior of the resulting Kohn-Sham potential. We describe a practical implementation of our method and use it to obtain high-quality exchange-correlation and correlation potentials of the neon and argon atoms from ab initio densities generated in large Slater- and Gaussian-type basis sets.

  6. PRELIMINARY STRUCTURAL OPTIMIZATION OF SOME FUMONISIN METABOLITES BY DENSITY FUNCTIONAL THEORY CALCULATION

    Directory of Open Access Journals (Sweden)

    István Bors

    2015-09-01

    Full Text Available Maize (Zea mays L. is often contaminated with Fusarium verticillioides. This harmful fungus produces fumonisins as secondary metabolites. These fumonisins can appear both free and hidden form in planta. The hidden form is usually bound covalently to cereal starch. From the hidden fumonisins, during enzymatic degradation, glycosides are formed, and the fumonisin is further decomposed during a de-esterification step. In this short communication some preliminary DFT calculated structural results which could be useful in the future to help to understand the van der Waals force controlled molecular interactions between these kinds of mycotoxin molecules and enzymes are demonstrated.

  7. Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.

    Science.gov (United States)

    Ernsting, D; Billington, D; Haynes, T D; Millichamp, T E; Taylor, J W; Duffy, J A; Giblin, S R; Dewhurst, J K; Dugdale, S B

    2014-12-10

    A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

  8. Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges.

    Science.gov (United States)

    Macchi, Piero; Gillet, Jean-Michel; Taulelle, Francis; Campo, Javier; Claiser, Nicolas; Lecomte, Claude

    2015-07-01

    Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal.

  9. Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges

    Directory of Open Access Journals (Sweden)

    Piero Macchi

    2015-07-01

    Full Text Available Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space or Compton (for the momentum space diffraction experiments, using X-rays (charge density or polarized neutrons (spin density. In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal.

  10. Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study.

    Science.gov (United States)

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

    2014-04-01

    Isoniazid (isonicotinohydrazide) is an important first-line antitubercular drug that targets the InhA enzyme which synthesizes the critical component of the mycobacterial cell wall. An experimental charge-density analysis of isoniazid has been performed to understand its structural and electronic properties in the solid state. A high-resolution single-crystal X-ray intensity data has been collected at 90 K. An aspherical multipole refinement was carried out to explore the topological and electrostatic properties of the isoniazid molecule. The experimental results were compared with the theoretical charge-density calculations performed using CRYSTAL09 with the B3LYP/6-31G** method. A topological analysis of the electron density reveals that the Laplacian of electron density of the N-N bond is significantly less negative, which indicates that the charges at the b.c.p. (bond-critical point) of the bond are least accumulated, and so the bond is considered to be weak. As expected, a strong negative electrostatic potential region is present in the vicinity of the O1, N1 and N3 atoms, which are the reactive locations of the molecule. The C-H···N, C-H···O and N-H···N types of intermolecular hydrogen-bonding interactions stabilize the crystal structure. The topological analysis of the electron density on hydrogen bonding shows the strength of intermolecular interactions.

  11. Simultaneous measurement of electron temperature and density by a line pair method in the RFP plasma

    Science.gov (United States)

    Watanabe, Masayuki; Shimizu, S.; Ogawa, H.; Shinohara, T.

    2009-11-01

    A line-pair-method has been applied for a simultaneous measurement of the electron temperature and density in ATRAS RFP plasma. Three helium spectrum lines (668nm, 706nm, 728nm) were measured during the discharge at the same time and the electron temperature and density is estimated by using a Collision-Radiation model. To get the signal of the helium impunity line from the RFP discharge, the RFP plasma in the hydrogen gas with a few mixed helium gas was formed. In the typical ATRAS RFP discharge of the plasma current of 60kA, the electron temperature was approximately 50-150 eV and the electron density is the order of 10^18 m-3. During the discharge, the change of the temperature and density are mutually related and this correlation was the almost reverse phase. The periodically change of the temperature and density were also observed. This change synchronizes with a periodically increase of the averaged toroidal magnetic field, which is caused by the toroidal rotation of the increase of the toroidal magnetic field. This rotation, which is deeply related with dynamo effect, makes the plasma energy lose and particles also diffuse toward the plasma edge. As a result, the recycling of the particle and energy are occurred at the same time.

  12. Identifying 'Hidden' Communities of Practice within Electronic Networks: Some Preliminary Premises

    CERN Document Server

    Ribeiro, Richard

    2008-01-01

    This paper examines the possibility of discovering 'hidden' (potential) Communities of Practice (CoPs) inside electronic networks, and then using this knowledge to nurture them into a fully developed Virtual Community of Practice (VCoP). Starting from the standpoint of the need to manage knowledge, it discusses several questions related to this subject: the characteristics of 'hidden' communities; the relation between CoPs, Virtual Communities (VCs), Distributed Communities of Practice (DCoPs) and Virtual Communities of Practice (VCoPs); the methods used to search for 'hidden' CoPs; and the possible ways of changing 'hidden' CoPs into fully developed VCoPs. The paper also presents some preliminary findings from a semi-structured interview conducted in The Higher Education Academy Psychology Network (UK). These findings are contrasted against the theory discussed and some additional proposals are suggested at the end.

  13. Determination of global plasmaspheric electron density profile by tomographic approach using omega signals and ray tracing

    Science.gov (United States)

    Kimura, I.; Kasahara, Y.; Oya, H.

    2001-07-01

    It has been necessary requirements to determine the global electron density distribution in the plasmasphere with time resolutions, of less than a day. We have provided solutions to this requirement using the wave normal directions, delay time of Omega signals and the in situ electron density observed on-board the Japanese satellite Akebono (Sawada et al., Journal of Geophysical Research 98(11) (1993) 267, Kimura et al., Advance Space Research 15(2) (1995) 103, Advance Space Research 18(6) (1996) 279, Journal of Atmospheric and Solar-Terrestrial Physics 59 (1997) 1569). The present paper is intended to review our earlier studies.

  14. Three-dimensional structure of the seismo-electromagnetic ionospheric electron density disturbances

    CERN Document Server

    Karpov, M I; Zolotov, O V

    2012-01-01

    The paper presents the three-dimensional structure of the ionospheric electron density disturbances triggered by the vertical electric currents flowing between the Earth and ionosphere over the faults before the strong earthquakes. The results were obtained using the global numerical Earth's Upper Atmosphere Model (UAM). The vertical electric currents flowing between the Earth and ionosphere over the faults were used as lower boundary conditions for the UAM electric potential equation. The UAM calculated 3D structure of the ionospheric electron density disturbances demonstrates an importance of all three ionospheric plasma drift directions (movements) - vertical, meridional and zonal but not only vertical one.

  15. Spaced-Resolved Electron Density of Aluminum Plasma Produced by Frequency-Tripled Laser

    Institute of Scientific and Technical Information of China (English)

    Yang Boqian; Han Shensheng; Zhang Jiyan; Zheng Zhijian; Yang Guohong; Yang Jiaming; Li Jun; Wang Yan

    2005-01-01

    By using the space-resolved spectrograph, the K-shell emission from laser-produced plasma was investigated. Electron density profiles along the normal direction of the target surface in aluminum laser-plasmas were obtained by two different diagnostic methods and compared with the profiles from the theoretical simulation of hydrodynamics code MULTI1D. The results corroborate the feasibility to obtain the electron density above the critical surface by the diagnostic method based on the Stark-broadened wings in the intermediately coupled plasmas.

  16. Diffuse Surface Scattering in the Plasmonic Resonances of Ultra-Low Electron Density Nanospheres

    CERN Document Server

    Monreal, R Carmina; Apell, S Peter

    2015-01-01

    Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here we investigate the role that different surface effects, namely electronic spill-out and diffuse surface scattering, play in the optical properties of these ultra-low electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior both in position and width for large particles and a strong blueshift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultra-low electron density ...

  17. A density-functional theory study of tip electronic structures in scanning tunneling microscopy.

    Science.gov (United States)

    Choi, Heesung; Longo, Roberto C; Huang, Min; Randall, John N; Wallace, Robert M; Cho, Kyeongjae

    2013-03-15

    In this work, we report a detailed analysis of the atomic and electronic structures of transition metal scanning tunneling microscopy tips: Rh, Pd, W, Ir, and Pt pyramidal models, and transition metal (TM) atom tips supported on the W surface, by means of ab initio density-functional theory methods. The d electrons of the apex atoms of the TM tips (Rh, Pd, W, Ir, and Pt tetrahedral structures) show different behaviors near the Fermi level and, especially for the W tip, dz(2) states are shown to be predominant near the Fermi level. The electronic structures of larger pyramidal TM tip structures with a single apex atom are also reported. Their obtained density of states are thoroughly discussed in terms of the different d-electron occupations of the TM tips.

  18. Exploring the electron density in plasmas induced by extreme ultraviolet radiation in argon

    CERN Document Server

    van der Horst, R M; Osorio, E A; Banine, V Y

    2015-01-01

    The new generation of lithography tools use high energy EUV radiation which ionizes the present background gas due to photoionization. To predict and understand the long term impact on the highly delicate mirrors It is essential to characterize these kinds of EUV-induced plasmas. We measured the electron density evolution in argon gas during and just after irradiation by a short pulse of EUV light at 13.5 nm by applying microwave cavity resonance spectroscopy. Dependencies on EUV pulse energy and gas pressure have been explored over a range relevant for industrial applications. Our experimental results show that the maximum reached electron density depends linearly on pulse energy. A quadratic dependence - caused by photoionization and subsequent electron impact ionization by free electrons - is found from experiments where the gas pressure is varied. This is demonstrated by our theoretical estimates presented in this manuscript as well.

  19. Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

    Science.gov (United States)

    Guido, Ciro A.; Cortona, Pietro; Adamo, Carlo

    2014-03-01

    We extend our previous definition of the metric Δr for electronic excitations in the framework of the time-dependent density functional theory [C. A. Guido, P. Cortona, B. Mennucci, and C. Adamo, J. Chem. Theory Comput. 9, 3118 (2013)], by including a measure of the difference of electronic position variances in passing from occupied to virtual orbitals. This new definition, called Γ, permits applications in those situations where the Δr-index is not helpful: transitions in centrosymmetric systems and Rydberg excitations. The Γ-metric is then extended by using the Natural Transition Orbitals, thus providing an intuitive picture of how locally the electron density changes during the electronic transitions. Furthermore, the Γ values give insight about the functional performances in reproducing different type of transitions, and allow one to define a "confidence radius" for GGA and hybrid functionals.

  20. New Microwave Diagnostic Theory for Measurement of Electron Density in Atmospheric Plasmas

    Institute of Scientific and Technical Information of China (English)

    ZHANG Shu; HU Xi-Wei

    2005-01-01

    @@ We present the phase shift of an electromagnetic wave passing through an atmospheric plasma layer. In this kind of plasma, the phase shift depends not only on the line average electron density and layer width, but also on the electron-neutral collision frequency. Since the collision frequency is close to or even larger than the incident microwave frequency, a one-dimensional code for the numerical solution of the wave equation with full time and space variables is established to give the phase shift. When the width and the pressure (hence the electron-neutral collision frequency) are known, the measurement of phase shift will uniquely determine the line average electrons density in an atmospheric plasma.

  1. Monte Carlo modeling of electron density in hypersonic rarefied gas flows

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Jin; Zhang, Yuhuai; Jiang, Jianzheng [State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China)

    2014-12-09

    The electron density distribution around a vehicle employed in the RAM-C II flight test is calculated with the DSMC method. To resolve the mole fraction of electrons which is several orders lower than those of the primary species in the free stream, an algorithm named as trace species separation (TSS) is utilized. The TSS algorithm solves the primary and trace species separately, which is similar to the DSMC overlay techniques; however it generates new simulated molecules of trace species, such as ions and electrons in each cell, basing on the ionization and recombination rates directly, which differs from the DSMC overlay techniques based on probabilistic models. The electron density distributions computed by TSS agree well with the flight data measured in the RAM-C II test along a decent trajectory at three altitudes 81km, 76km, and 71km.

  2. Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

    CERN Document Server

    Byrd, J; Sonnad, K; Caspers, Friedhelm; Kroyer, T; Krasnykh, A; Pivi, M

    2009-01-01

    Clouds of low energy electrons in the vacuum beam pipes of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energy electron clouds over substantial lengths of the beam pipe. We have developed a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave that is independently excited and transmitted over a section of the accelerator. We infer the absolute phase shift with relatively high accuracy from the phase modulation of the transmission due to the modulation of the electron cloud density from a gap in the positively charged beam. We have used this technique for the first time to measure the average electron cloud density over a 50 m straight section in the positron ring of the PEP-II collider at the Stanford Linear Accelerator Center. We have also measured the variation of the density by using low field solen...

  3. Dynamics of the spatial electron density distribution of EUV-induced plasmas

    Science.gov (United States)

    van der Horst, R. M.; Beckers, J.; Osorio, E. A.; Banine, V. Y.

    2015-11-01

    We studied the temporal evolution of the electron density distribution in a low pressure pulsed plasma induced by high energy extreme ultraviolet (EUV) photons using microwave cavity resonance spectroscopy (MCRS). In principle, MCRS only provides space averaged information about the electron density. However, we demonstrate here the possibility to obtain spatial information by combining multiple resonant modes. It is shown that EUV-induced plasmas, albeit being a rather exotic plasma, can be explained by known plasma physical laws and processes. Two stages of plasma behaviour are observed: first the electron density distribution contracts, after which it expands. It is shown that the contraction is due to cooling of the electrons. The moment when the density distribution starts to expand is related to the inertia of the ions. After tens of microseconds, the electrons reached the wall of the cavity. The speed of this expansion is dependent on the gas pressure and can be divided into two regimes. It is shown that the acoustic dominated regime the expansion speed is independent of the gas pressure and that in the diffusion dominated regime the expansion depends reciprocal on the gas pressure.

  4. Determination of the vertical electron-density profile in ionospheric tomography: experimental results

    Directory of Open Access Journals (Sweden)

    C. N. Mitchell

    Full Text Available The reconstruction of the vertical electron-density profile is a fundamental problem in ionospheric tomography. Lack of near-horizontal ray paths limits the information available on the vertical profile, so that the resultant image of electron density is biased in a horizontal sense. The vertical profile is of great importance as it affects the authenticity of the entire tomographic image. A new method is described whereby the vertical profile is selected using relative total-electron-content measurements. The new reconstruction process has been developed from modelling studies. A range of background ionospheres, representing many possible peak heights, scale heights and electron densities are formed from a Chapman profile on the bottomside with a range of topside profiles. The iterative reconstruction process is performed on all of these background ionospheres and a numerical selection criterion employed to select the final image. The resulting tomographic images show excellent agreement in electron density when compared with independent verification provided by the EISCAT radar.

  5. Advanced High Energy Density Secondary Batteries with Multi-Electron Reaction Materials.

    Science.gov (United States)

    Chen, Renjie; Luo, Rui; Huang, Yongxin; Wu, Feng; Li, Li

    2016-10-01

    Secondary batteries have become important for smart grid and electric vehicle applications, and massive effort has been dedicated to optimizing the current generation and improving their energy density. Multi-electron chemistry has paved a new path for the breaking of the barriers that exist in traditional battery research and applications, and provided new ideas for developing new battery systems that meet energy density requirements. An in-depth understanding of multi-electron chemistries in terms of the charge transfer mechanisms occuring during their electrochemical processes is necessary and urgent for the modification of secondary battery materials and development of secondary battery systems. In this Review, multi-electron chemistry for high energy density electrode materials and the corresponding secondary battery systems are discussed. Specifically, four battery systems based on multi-electron reactions are classified in this review: lithium- and sodium-ion batteries based on monovalent cations; rechargeable batteries based on the insertion of polyvalent cations beyond those of alkali metals; metal-air batteries, and Li-S batteries. It is noted that challenges still exist in the development of multi-electron chemistries that must be overcome to meet the energy density requirements of different battery systems, and much effort has more effort to be devoted to this.

  6. Dynamics of electron injection and acceleration driven by laser wakefield in tailored density profiles

    Science.gov (United States)

    Lee, P.; Maynard, G.; Audet, T. L.; Cros, B.; Lehe, R.; Vay, J.-L.

    2016-11-01

    The dynamics of electron acceleration driven by laser wakefield is studied in detail using the particle-in-cell code WARP with the objective to generate high-quality electron bunches with narrow energy spread and small emittance, relevant for the electron injector of a multistage accelerator. Simulation results, using experimentally achievable parameters, show that electron bunches with an energy spread of ˜11 % can be obtained by using an ionization-induced injection mechanism in a mm-scale length plasma. By controlling the focusing of a moderate laser power and tailoring the longitudinal plasma density profile, the electron injection beginning and end positions can be adjusted, while the electron energy can be finely tuned in the last acceleration section.

  7. Transfer and reconstruction of the density matrix in off-axis electron holography.

    Science.gov (United States)

    Röder, Falk; Lubk, Axel

    2014-11-01

    The reduced density matrix completely describes the quantum state of an electron scattered by an object in transmission electron microscopy. However, the detection process restricts access to the diagonal elements only. The off-diagonal elements, determining the coherence of the scattered electron, may be obtained from electron holography. In order to extract the influence of the object from the off-diagonals, however, a rigorous consideration of the electron microscope influences like aberrations of the objective lens and the Möllenstedt biprism in the presence of partial coherence is required. Here, we derive a holographic transfer theory based on the generalization of the transmission cross-coefficient including all known holographic phenomena. We furthermore apply a particular simplification of the theory to the experimental analysis of aloof beam electrons scattered by plane silicon surfaces.

  8. Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

    Science.gov (United States)

    Iwahara, Naoya; Chibotaru, Liviu F.

    2016-10-01

    Alkali-doped fullerides show a wide range of electronic phases in function of alkali atoms and the degree of doping. Although the presence of strong electron correlations is well established, recent investigations also give evidence for dynamical Jahn-Teller instability in the insulating and the metallic trivalent fullerides. In this work, to reveal the interplay of these interactions in fullerides with even electrons, we address the electronic phase of tetravalent fulleride with accurate many-body calculations within a realistic electronic model including all basic interactions extracted from first principles. We find that the Jahn-Teller instability is always realized in these materials too. In sharp contrast to the correlated metals, tetravalent system displays uncorrelated band-insulating state despite similar interactions present in both fullerides. Our results show that the Jahn-Teller instability and the accompanying orbital disproportionation of electronic density in the degenerate lowest unoccupied molecular orbital band is a universal feature of fullerides.

  9. Performance of one-body reduced density-matrix functionals for the homogeneous electron gas

    Science.gov (United States)

    Lathiotakis, N. N.; Helbig, N.; Gross, E. K. U.

    2007-05-01

    The subject of this study is the exchange-correlation-energy functional of reduced density-matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko , [J. Chem. Phys. 122, 204102 (2005)] yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals, which, by construction, reproduce the exact correlation energy of the homogeneous electron gas.

  10. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas;

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....

  11. Electron number density profiles derived from radio occultation on the CASSIOPE spacecraft

    DEFF Research Database (Denmark)

    Shume, E. B.; Vergados, P.; Komjathy, A.

    2017-01-01

    good agreement with density profiles estimated from ionosonde data, measured over nearby stations to the latitude and longitude of the RO tangent points, (2) in good agreement with density profiles inferred from GPS RO measured by the Constellation Observing System for Meteorology, Ionosphere......, and Climate (COSMIC), and (3) in general agreement with density profiles estimated using the International Reference Ionosphere (IRI) climatological model. Using both CASSIOPE and COSMIC RO observations, we identify, for the first time, that there exist differences in the characteristics of the electron...

  12. Development and application of diagnostic instrumentation for measurement of electron density and conductivity

    Energy Technology Data Exchange (ETDEWEB)

    Bauman, L.E.

    1990-05-01

    The purpose of this contract was to assemble and demonstrate in the laboratory a Faraday rotation system for measurement of electron density and conductivity, with the intent to produce a system suitable for diagnostic support of the development of pulsed, space-based magnetohydrodynamic (MHD) power systems. Two system configurations were tested: (1) a rotating polarizer and (2) a beam splitting polarizer. Due to the short path length plasma produced in the laboratory flame, the long wavelength 496 {mu}m methyl fluoride laser line was used and only the more sensitive rotating polarizer configuration was used for the demonstration experiments. Electron number densities from 2 {times} 10{sup 19} to 9 {times} 10{sup 19} were measured with good agreement to statistical equilibrium (Saha) calculations using emission absorption-measured flame temperatures and neutral seed atom number seed atom nuclear densities. The electron collision frequencies were measured by transmission measurements. Combining these two measurements gave measured electron conductivities of between 4 and 12 mohs/m. These results compared reasonably well with those found with an electron collision frequency model combined with chemical equilibrium calculations and the emission absorption measurements. Ellipticity measurements of electron collision frequency were not possible due to the short path length of the laboratory plasma. 46 refs., 25 figs., 9 tabs.

  13. Microwave Transmission Measurement of the Electron Cloud Density in the Positron Ring of PEP-II

    CERN Document Server

    Pivi, M T F; Byrd, J; De Santis, S; Sonnad, K G; Caspers, Friedhelm; Kroyer, T; Roncarolo, F

    2008-01-01

    Clouds of electrons in the vacuum chambers of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energy electron clouds over substantial lengths of the beam pipe. We applied a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave which is independently excited and transmitted over a straight section of the accelerator. The modulation in the wave transmission which appear to increase in depth when the clearing solenoids are switched off, seem to be directly correlated to the electron cloud density in the section. Furthermore, we expect a larger phase shift of a wave transmitted through magnetic dipole field regions if the transmitted wave couples with the gyration motion of the electrons. We have used this technique to measure the average electron cloud density (ECD) specifically for the first time in magnetic...

  14. Low Density Wood-Based Particleboards Bonded with Foamable Sour Cassava Starch: Preliminary Studies

    Directory of Open Access Journals (Sweden)

    Sandra Monteiro

    2016-10-01

    Full Text Available This work investigates the feasibility of producing low density particleboards using an adhesive system based on sour cassava starch, taking advantage of its adhesive and self-expansion properties. Relevant properties of the produced particleboards were evaluated according to European Standards including: density, internal bond, moisture content and thickness swelling. Low density particleboards were produced with densities between 207 kg/m3 and 407 kg/m3. The best performance corresponded to particleboard with a density of 318 kg/m3, an internal bond strength of 0.67 N/mm2, and a thickness swelling of 8.7%. These values meet the standard requirements of general purpose lightweight boards for use in dry conditions. Heat post-treatment (24 h at 80 °C led to lower internal bond strength, due to retrogradation (recrystallization of amylose and amylopectin chains upon cooling causing higher rigidity of the starch binder. However, it showed to have a significant effect on decreasing the thickness swelling.

  15. The influence of the edge density fluctuations on electron cyclotron wave beam propagation in tokamaks

    DEFF Research Database (Denmark)

    Bertelli, N.; Balakin, A.A.; Westerhof, E.

    2010-01-01

    A numerical analysis of the electron cyclotron (EC) wave beam propagation in the presence of edge density fluctuations by means of a quasi-optical code [Balakin A. A. et al, Nucl. Fusion 48 (2008) 065003] is presented. The effects of the density fluctuations on the wave beam propagation...... are estimated in a vacuum beam propagation between the edge density layer and the EC resonance absorption layer. Consequences on the EC beam propagation are investigated by using a simplified model in which the density fluctuations are described by a single harmonic oscillation. In addition, quasi......-optical calculations are shown by using edge density fluctuations as calculated by two-dimensional interchange turbulence simulations and validated with the experimental data [O. E. Garcia et al, Nucl. Fusion 47 (2007) 667]...

  16. Probabilistic electron density distribution in CdTe at RT and 200K

    Energy Technology Data Exchange (ETDEWEB)

    Saravanan, R. [Department of Physics, The Madura College, Madurai - 625 011, Tamil Nadu (India); Israel, S. [Department of Physics, American College, Madurai - 625 002, Tamil Nadu (India); Ono, Y.; Kajitani, T. [Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai 980-8579 (Japan); Ohno, K. [Institute for Materials Research, Tohoku University, Sendai, 980-8577 (Japan); Isshiki, M. [Institute for Advanced Materials Processing, Tohoku University, Sendai, 980-8577 (Japan); Rajaram, R.K. [School of Physics, Madurai Kamaraj University, Madurai - 625 021, Tamil Nadu (India)

    2006-03-15

    The bonding between the atoms in the II-VI compound semiconductors has always been a subject of rigorous research because of their tremendous applications in a variety of fields. The bonding and ionic character in CdTe at 300 and 200 K have been determined quantitatively as well as qualitatively using single crystal X-ray data sets and MEM (Maximum Entropy Method) as the tool for the reconstruction of the electron densities distributed within the unit cell. The ab-initio band calculation of the total and valence charge densities have been carried out theoretically by means of the local density approximation (LDA) method in support of the experimentally derived MEM maps. The difference density maps show fewer errors between the theoretical and experimental charge density and thus gives credence to the results accordingly. Along the bonding direction [111], the mid-bond electron densities are found to be 0.233 e/Aa{sup 3} and 0.284 e/Aa{sup 3} at 300 K and 200 K at distances 1.4026 Aa and 1.4036 Aa respectively. The densities along [100] and [110] show an increase in the charge concentration at the bond at lower temperatures. copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim. (orig.)

  17. Bilateral mammographic density asymmetry and breast cancer risk: A preliminary assessment

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Bin, E-mail: zhengb@upmc.edu [Department of Radiology, University of Pittsburgh, 3362 Fifth Ave, Pittsburgh, PA 15213 (United States); Sumkin, Jules H., E-mail: jsumkin@mail.magee.edu [Department of Radiology, Magee Womens Hospital, 300 Halket Street, Pittsburgh, PA 15213 (United States); Zuley, Margarita L., E-mail: zuleyml@upmc.edu [Department of Radiology, Magee Womens Hospital, 300 Halket Street, Pittsburgh, PA 15213 (United States); Wang, Xingwei, E-mail: wangx6@upmc.edu [Department of Radiology, University of Pittsburgh, 3362 Fifth Ave, Pittsburgh, PA 15213 (United States); Klym, Amy H., E-mail: klymah@upmc.edu [Department of Radiology, University of Pittsburgh, 3362 Fifth Ave, Pittsburgh, PA 15213 (United States); Gur, David, E-mail: gurd@upmc.edu [Department of Radiology, University of Pittsburgh, 3362 Fifth Ave, Pittsburgh, PA 15213 (United States)

    2012-11-15

    To improve efficacy of breast cancer screening and prevention programs, it requires a risk assessment model with high discriminatory power. This study aimed to assess classification performance of using computed bilateral mammographic density asymmetry to predict risk of individual women developing breast cancer in near-term. The database includes 451 cases with multiple screening mammography examinations. The first (baseline) examinations of all case were interpreted negative. In the next sequential examinations, 187 cases developed cancer or surgically excised high-risk lesions, 155 remained negative (not-recalled), and 109 were recalled benign cases. From each of two bilateral cranio-caudal view images acquired from the baseline examination, we computed two features of average pixel value and local pixel value fluctuation. We then computed mean and difference of each feature computed from two images. When applying the computed features and other two risk factors (woman's age and subjectively rated mammographic density) to predict risk of cancer development, areas under receiver operating characteristic curves (AUC) were computed to evaluate the discriminatory/classification performance. The AUCs are 0.633 {+-} 0.030, 0.535 {+-} 0.036, 0.567 {+-} 0.031, and 0.719 {+-} 0.027 when using woman's age, subjectively rated, computed mean and asymmetry of mammographic density, to classify between two groups of cancer-verified and negative cases, respectively. When using an equal-weighted fusion method to combine woman's age and computed density asymmetry, AUC increased to 0.761 {+-} 0.025 (p < 0.05). The study demonstrated that bilateral mammographic density asymmetry could be a significantly stronger risk factor associated to the risk of women developing breast cancer in near-term than woman's age and assessed mean mammographic density.

  18. Influence of microwave driver coupling design on plasma density at Testbench for Ion sources Plasma Studies, a 2.45 GHz Electron Cyclotron Resonance Plasma Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Megía-Macías, A.; Vizcaíno-de-Julián, A. [E.S.S. Bilbao, Edificio Cosimet, Landabarri 2, 48940-Leioa, Vizcaya (Spain); Cortázar, O. D., E-mail: dcortazar@essbilbao.org [E.S.S. Bilbao, Edificio Cosimet, Landabarri 2, 48940-Leioa, Vizcaya (Spain); Universidad de Castilla-La Mancha, ETSII, C.J. Cela s/n, 13170 Ciudad Real (Spain)

    2014-03-15

    A comparative study of two microwave driver systems (preliminary and optimized) for a 2.45 GHz hydrogen Electron Cyclotron Resonance plasma generator has been conducted. The influence on plasma behavior and parameters of stationary electric field distribution in vacuum, i.e., just before breakdown, along all the microwave excitation system is analyzed. 3D simulations of resonant stationary electric field distributions, 2D simulations of external magnetic field mapping, experimental measurements of incoming and reflected power, and electron temperature and density along the plasma chamber axis have been carried out. By using these tools, an optimized set of plasma chamber and microwave coupler has been designed paying special attention to the optimization of stationary electric field value in the center of the plasma chamber. This system shows a strong stability on plasma behavior allowing a wider range of operational parameters and even sustaining low density plasma formation without external magnetic field. In addition, the optimized system shows the capability to produce values of plasma density four times higher than the preliminary as a consequence of a deeper penetration of the magnetic resonance surface in relative high electric field zone by keeping plasma stability. The increment of the amount of resonance surface embedded in the plasma under high electric field is suggested as a key factor.

  19. Preliminary measurements of velocity, density and total temperature fluctuations in compressible subsonic flow

    Science.gov (United States)

    Stainback, P. C.; Johnson, C. B.; Basnett, C. B.

    1983-01-01

    The heat transfer characteristics of a three-wire hot-wire probe operated with a constant temperature anemometer were investigated in the subsonic compressible flow regime. The sensitivity coefficients, with respect to velocity, density and total temperature, were measured and the results were used to calculate the velocity, density, and total temperature fluctuations in the test section of the Langley 0.3-m Transonic Cryogenic Tunnel (TCT). These results were extended to give estimates for fluctuations due to vorticity, sound, and entropy. In addition, attempts were made to determine the major source of disturbances in the 0.3-m TCT.

  20. Preliminary Electric Field Results From A Multiple Balloon Campaign to Study Relativistic Electron Loss

    Science.gov (United States)

    Bering, E. A.; Kokorowski, M.; Holzworth, R. H.; Sample, J. G.; McCarthy, M. P.; Smith, D. M.; Parks, G. K.; Millan, R. M.; Woodger, L.; Reddell, B. D.; Lay, E.; Bale, S. D.; Pulupa, M.; O'Brien, T. P.; Blake, J. B.; Lin, R. P.; Moraal, H.; Stoker, P.; Hughes, A. R.; Collier, A. B.

    2005-05-01

    The MINIS balloon campaign was successfully conducted in January 2005 to investigate relativistic electron loss mechanisms. Quantifying and understanding losses is an integral part of understanding the variability of relativistic electrons in the radiation belts. Balloon-based experiments directly measure precipitation and thus provide a method for quantifying losses, while the nearly stationary platform allows for the separation of temporal and spatial variations. A new class of precipitation event, characterized by extremely hard spectra, short durations, and complex temporal structure, occurring in the evening to midnight sector, was discovered by the INTERBOA balloon in 1996 and studied further by the MAXIS balloon in 2000. The MINIS campaign provided the first opportunities for multi-point measurements of electron precipitation up to MeV energies, including simultaneous measurements at different longitudes and at near-conjugate locations. Two balloons, each carrying an X-ray spectrometer for measuring the bremsstrahlung produced as electrons precipitate into the atmosphere, were launched from Churchill, Manitoba at 0850 UT on 21 January 2005 and 0140 UT on 25 January 2005. Four balloons, each carrying an X-ray spectrometer, a Z-axis search coil magnetometer, and a 3-axis electric field instrument providing DC electric field and VLF measurements in 3 frequency bands, were launched from the South African Antarctic Station (SANAE IV). The Southern launches took place at 1400 UT on 17 January, 1309 UT on 19 January, 2115 UT on 20 January, and 0950 UT on 24 January 2005. In this paper, we present the preliminary results from the MINIS South electric field instrumentation. We have good DC and VLF electric field data from all payloads, and the payload rotation mechanism worked in all four as well. The campaign began with two large solar flares. In the post-flare environment, some very magnetospherically active periods are included in our data, with strong and

  1. Preliminary X-ray Results From A Multiple Balloon Campaign to Study Relativistic Electron Loss

    Science.gov (United States)

    Sample, J. G.; Kokorowski, M.; Millan, R. M.; McCarthy, M.; Holzworth, R. H.; Bering, E. A.; Parks, G. K.; Woodger, L.; Reddell, B. D.; Lay, E.; Pulupa, M.; Bale, S.; O'Brien, T. P.; Blake, J. B.; Lin, R. P.; Moraal, H.; Stoker, P.; Hughes, A. R.; Collier Cameron, A.; Smith, D. M.

    2005-05-01

    The MINIS balloon campaign was successfully conducted in January 2005 to investigate relativistic electron loss mechanisms. Quantifying and understanding losses is an integral part of understanding the variability of relativistic electrons in the radiation belts. Balloon-based experiments directly measure precipitation and thus provide a method for quantifying losses, while the nearly stationary platform allows for the separation of temporal and spatial variations. A new class of precipitation event, characterized by extremely hard spectra, short durations, and complex temporal structure, occurring in the evening to midnight sector, was discovered by the INTERBOA balloon in 1996 and studied further by the MAXIS balloon in 2000. The MINIS campaign provided the first opportunities for multi-point measurements of electron precipitation up to MeV energies, including simultaneous measurements at different longitudes and at near-conjugate locations. Two balloons, each carrying an X-ray spectrometer for measuring the bremsstrahlung produced as electrons precipitate into the atmosphere, were launched from Churchill, Manitoba at 0850 UT on 21 January 2005 and 0140 UT on 25 January 2005. Four balloons, each carrying an X-ray spectrometer, a Z-axis search coil magnetometer, and a 3-axis electric field instrument providing DC electric field and VLF measurements in 3 frequency bands, were launched from the South African Antarctic Station (SANAE IV). The Southern launches took place at 1400 UT on 17 January, 1309 UT on 19 January, 2115 UT on 20 January, and 0950 UT on 24 January 24 2005. In this paper, we present the preliminary results from the MINIS North and South X-ray data. The first and second Southern payloads observed a rarely-seen phenomenon: gamma-ray line emission from nuclear interactions of solar protons in the Earth's atmosphere. When the solar particles abated, there were numerous opportunities for simultaneous observations of MeV precipitation from multiple

  2. Electronic and structural investigation of buckled antimonene using density functional theory calculation

    Science.gov (United States)

    Khan, Md Shahzad; Ratn, Rahul; Srivastava, Anurag

    2017-07-01

    Electronic and structural analysis of buckled antimonene has been performed using density functional theory-based ab-initio approach. Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon dispersion along the high symmetry point of the Brillouin zone does not signify any soft mode. Electronic indirect band gap of 1.61 eV is observed for the single-layer antimonene. However, the occurrence of bilayered quasi-2D sheet consequent to metallic behaviour is due to significant electronic charge dispersion between interlayer region.

  3. Electronic and structural investigation of buckled antimonene using density functional theory calculation

    Indian Academy of Sciences (India)

    MD SHAHZAD KHAN; RAHUL RATN; ANURAG SRIVASTAVA

    2017-07-01

    Electronic and structural analysis of buckled antimonene has been performed using density functional theory-based $\\it{ab-initio}$ approach. Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon dispersion along the high symmetry point of the Brillouin zone does not signify any soft mode. Electronic indirect band gap of 1.61 eV is observed for the single-layer antimonene. However, the occurrence of bilayered quasi-2D sheet consequent to metallic behaviour is due to significant electronic charge dispersion between interlayer region.

  4. Depletion of density of states near Fermi energy induced by disorder and electron correlation in alloys

    Science.gov (United States)

    Noh, Han-Jin; Nahm, Tschang-Uh; Kim, Jae-Young; Park, W.-G.; Oh, S.-J.; Hong, J.-P.; Kim, C.-O.

    2000-03-01

    We have performed high resolution photoemission study of substitutionally disordered alloys Cu-Pt, Cu-Pd, Cu-Ni, and Pd-Pt. The ratios between alloy spectra and pure metal spectra are found to have dips at the Fermi level when the residual resistivity is high and when rather strong repulsive electron-electron interaction is expected. This is in accordance with Altshuler and Aronov's model which predicts depletion of density of states at the Fermi level when both disorder and electron correlation are present.

  5. Density functional study for structure and electronic properties of FeS2 (100)

    Institute of Scientific and Technical Information of China (English)

    邱冠周; 肖奇; 胡岳华; 覃文庆

    2003-01-01

    The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very stable (100) surface does not give any significant geometric relaxation and can be regarded as a simple termination of the bulk structure along a plane of cleaved Fe-S bonds. The electronic structure of FeS2 (100) surface is characterized by surface states in its forbidden zone. The highest occupied and the lowest unoccupied states localize at surface Fe sites. Fe sites are energetically favored over S2 sites for redox interaction with electron donor or acceptor species on (100) surface.

  6. Amplification of current density modulation in a FEL with an infinite electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Wang, G.; Litvinenko, V.N.; Webb, S.D.

    2011-03-28

    We show that the paraxial field equation for a free electron laser (FEL) in an infinitely wide electron beam with {kappa}-2 energy distribution can be reduced to a fourth ordinary differential equation (ODE). Its solution for arbitrary initial phase space density modulation has been derived in the wave-vector domain. For initial current modulation with Gaussian profile, close form solutions are obtained in space-time domain. In developing an analytical model for a FEL-based coherent electron cooling system, an infinite electron beam has been assumed for the modulation and correction processes. While the assumption has its limitation, it allows for an analytical close form solution to be obtained, which is essential for investigating the underlying scaling law, benchmarking the simulation codes and understanding the fundamental physics. 1D theory was previously applied to model a CeC FEL amplifier. However, the theory ignores diffraction effects and does not provide the transverse profile of the amplified electron density modulation. On the other hand, 3D theories developed for a finite electron beam usually have solutions expanded over infinite number of modes determined by the specific transverse boundary conditions. Unless the mode with the largest growth rate substantially dominates other modes, both evaluation and extracting scaling laws can be complicated. Furthermore, it is also preferable to have an analytical FEL model with assumptions consistent with the other two sections of a CeC system. Recently, we developed the FEL theory in an infinitely wide electron beam with {kappa}-1 (Lorentzian) energy distribution. Close form solutions have been obtained for the amplified current modulation initiated by an external electric field with various spatial-profiles. In this work, we extend the theory into {kappa}-2 energy distribution and study the evolution of current density induced by an initial density modulation.

  7. A Method to Improve Electron Density Measurement of Cone-Beam CT Using Dual Energy Technique

    Directory of Open Access Journals (Sweden)

    Kuo Men

    2015-01-01

    Full Text Available Purpose. To develop a dual energy imaging method to improve the accuracy of electron density measurement with a cone-beam CT (CBCT device. Materials and Methods. The imaging system is the XVI CBCT system on Elekta Synergy linac. Projection data were acquired with the high and low energy X-ray, respectively, to set up a basis material decomposition model. Virtual phantom simulation and phantoms experiments were carried out for quantitative evaluation of the method. Phantoms were also scanned twice with the high and low energy X-ray, respectively. The data were decomposed into projections of the two basis material coefficients according to the model set up earlier. The two sets of decomposed projections were used to reconstruct CBCT images of the basis material coefficients. Then, the images of electron densities were calculated with these CBCT images. Results. The difference between the calculated and theoretical values was within 2% and the correlation coefficient of them was about 1.0. The dual energy imaging method obtained more accurate electron density values and reduced the beam hardening artifacts obviously. Conclusion. A novel dual energy CBCT imaging method to calculate the electron densities was developed. It can acquire more accurate values and provide a platform potentially for dose calculation.

  8. Density-dependent electron scattering in photoexcited GaAs in strongly diffusive regime

    DEFF Research Database (Denmark)

    Mics, Zoltán; D’Angio, Andrea; Jensen, Søren A.;

    2013-01-01

    In a series of systematic optical pump–terahertz probe experiments, we study the density-dependent electron scattering rate in photoexcited GaAs in the regime of strong carrier diffusion. The terahertz frequency-resolved transient sheet conductivity spectra are perfectly described by the Drude...

  9. The electron density distribution in the hydrogen bond. A quantum chemical and crystallographic study

    NARCIS (Netherlands)

    Feil, Dirk

    1990-01-01

    With the help of Hartree—Fock—Slater calculations in which very large basis sets are employed, the polarisation of the water molecule by an electric field is explored. The various features in the electron density distribution are encountered again in the long hydrogen bond in the water dimer, showin

  10. Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

    Science.gov (United States)

    Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

    2015-03-01

    We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

  11. Partial-reflection studies of D-region winter variability. [electron density measurements

    Science.gov (United States)

    Denny, B. W.; Bowhill, S. A.

    1973-01-01

    D-region electron densities were measured from December, 1972, to July, 1973, at Urbana, Illinois (latitude 40.2N) using the partial-reflection technique. During the winter, electron densities at altitudes of 72, 76.5, and 81 km show cyclical changes with a period of about 5 days that are highly correlated between these altitudes, suggesting that the mechanism responsible for the winter anomaly in D-region ionization applies throughout this height region. From January 13 to February 3, a pronounced wave-like variation occurred in the partial-reflection measurements, apparently associated with a major stratospheric warming that developed in that period. During the same time period, a traveling periodic variation is observed in the 10-mb height; it is highly correlated with the partial-reflection measurements. Electron density enhancements occur approximately at the same time as increases in the 10-mb height. Comparison of AL and A3 absorption measurements with electron density measurements below 82 km indicates that the winter anomaly in D-region ionization is divided into two types. Type 1, above about 82 km, extends horizontally for about 200 km while type 2, below about 82 km, extends for a horizontal scale of at least 1000 km.

  12. Performance of a local electron density trigger to select extensive air showers at sea level

    Science.gov (United States)

    Abbas, T.; Madani, J.; Ashton, F.

    1985-01-01

    Time coincident voltage pulses in the two closely space (1.6m) plastic scintillators were recorded. Most of the recorded events are expeted to be due to electrons in cosmic ray showers whose core fall at some distance from the detectors. This result is confirmed from a measurement of the frequency distribution of the recorded density ratios of the two scintillators.

  13. High-order ionospheric effects on electron density estimation from Fengyun-3C GPS radio occultation

    Science.gov (United States)

    Li, Junhai; Jin, Shuanggen

    2017-03-01

    GPS radio occultation can estimate ionospheric electron density and total electron content (TEC) with high spatial resolution, e.g., China's recent Fengyun-3C GPS radio occultation. However, high-order ionospheric delays are normally ignored. In this paper, the high-order ionospheric effects on electron density estimation from the Fengyun-3C GPS radio occultation data are estimated and investigated using the NeQuick2 ionosphere model and the IGRF12 (International Geomagnetic Reference Field, 12th generation) geomagnetic model. Results show that the high-order ionospheric delays have large effects on electron density estimation with up to 800 el cm-3, which should be corrected in high-precision ionospheric density estimation and applications. The second-order ionospheric effects are more significant, particularly at 250-300 km, while third-order ionospheric effects are much smaller. Furthermore, the high-order ionospheric effects are related to the location, the local time, the radio occultation azimuth and the solar activity. The large high-order ionospheric effects are found in the low-latitude area and in the daytime as well as during strong solar activities. The second-order ionospheric effects have a maximum positive value when the radio occultation azimuth is around 0-20°, and a maximum negative value when the radio occultation azimuth is around -180 to -160°. Moreover, the geomagnetic storm also affects the high-order ionospheric delay, which should be carefully corrected.

  14. Interaction effects on galaxy pairs with Gemini/GMOS- I: Electron density

    CERN Document Server

    Krabbe, A C; Dors, O L; Pastoriza, M G; Winge, C; Hagele, G F; Cardaci, M V; Rodrigues, I

    2013-01-01

    We present an observational study about the impacts of the interactions in the electron density of \\ion{H}{ii} regions located in 7 systems of interacting galaxies. The data consist of long-slit spectra in the range 4400-7300 A, obtained with the Gemini Multi-Object Spectrograph at Gemini South (GMOS). The electron density was determined using the ratio of emission lines [SII]6716/6731. Our results indicate that the electron density estimates obtained of HII regions from our sample of interacting galaxies are systematically higher than those derived for isolated galaxies. The mean electron density values of interacting galaxies are in the range of $N_{\\rm e}=24-532$\\,$ \\rm cm^{-3}$, while those obtained for isolated galaxies are in the range of $N_{\\rm e}=40-137\\: \\rm cm^{-3}$. Comparing the observed emission lines with predictions of photoionization models, we verified that almost all the \\ion{H}{ii} regions of the galaxies AM\\,1054A, AM\\,2058B, and AM\\,2306B, have emission lines excited by shock gas. For th...

  15. Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

    Energy Technology Data Exchange (ETDEWEB)

    Byrd, John; De Santis, Stefano; Sonnad, Kiran; Caspers, Fritz; Kroyer, Tom; Krasnykh, Anatoly; Pivi, Mauro

    2008-06-01

    Clouds of low energy electronsin the vacuum beam pipes of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energyelectron clouds over substantial lengths of the beam pipe. We have developed a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave that is independently excited and transmitted over a section of the accelerator. We infer the absolute phase shift with relatively high accuracy from the phase modulation of the transmission due to the modulation of the electron cloud density from a gap in the positively charged beam. We have used this technique for the first time to measure the average electron cloud density over a 50 m straight section in the positron ring of the PEP-II collider at the Stanford Linear Accelerator Center. We have also measured the variation of the density by using low field solenoid magnets to control the electrons.

  16. Density of states in a two-dimensional electron gas: Impurity bands and band tails

    Science.gov (United States)

    Gold, A.; Serre, J.; Ghazali, A.

    1988-03-01

    We calculate the density of states of a two-dimensional electron gas in the presence of charged impurities within Klauder's best multiple-scattering approach. The silicon metal-oxide-semiconductor (MOS) system with impurities at the interface is studied in detail. The finite extension of the electron wave function into the bulk is included as well as various dependences of the density of states on the electron, the depletion, and the impurity densities. The transition from an impurity band at low impurity concentration to a band tail at high impurity concentration is found to take place at a certain impurity concentration. If the screening parameter of the electron gas is decreased, the impurity band shifts to lower energy. For low impurity density we find excited impurity bands. Our theory at least qualitatively explains conductivity and infrared-absorption experiments on impurity bands in sodium-doped MOS systems and deep band tails in the gap observed for high doping levels in these systems.

  17. Corrections to the density-functional theory electronic spectrum: Copper phthalocyanine

    DEFF Research Database (Denmark)

    Vazquez, Hector; Jelinek, P.; Brandbyge, Mads;

    2009-01-01

    A method for improving the electronic spectrum of standard Density-Functional Theory (DFT) calculations (i.e., LDA or GGA approximations) is presented, and its application is discussed for the case of the copper phthalocyanine (CuPc) molecule. The method is based on a treatment of exchange and co...

  18. Applications of electron density studies in molecular and solid state science

    DEFF Research Database (Denmark)

    Overgaard, Jacob

    2015-01-01

    The present dissertation contains the distillate of my scientific output in the field of experimental and theoretical electron density studies roughly over the last decade and a little more, since earning my PhD-degree in 2001. There are several reasons that I have chosen to write my dissertation...

  19. Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains

    Science.gov (United States)

    Tanveer, M.; Ruiz-Díaz, P.; Pastor, G. M.

    2016-09-01

    The electronic and magnetic properties of one-dimensional (1D) 3 d transition-metal nanowires are investigated in the framework of density functional theory. The relative stability of collinear and noncollinear (NC) ground-state magnetic orders in V, Mn, and Fe monoatomic chains is quantified by computing the frozen-magnon dispersion relation Δ E (q ⃗) as a function of the spin-density-wave vector q ⃗. The dependence on the local environment of the atoms is analyzed by varying systematically the lattice parameter a of the chains. Electron correlation effects are explored by comparing local spin-density and generalized-gradient approximations to the exchange and correlation functional. Results are given for Δ E (q ⃗) , the local magnetic moments μ⃗i at atom i , the magnetization-vector density m ⃗(r ⃗) , and the local electronic density of states ρi σ(ɛ ) . The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions Ji j between the local magnetic moments μ⃗i and μ⃗j are derived by fitting the ab initio Δ E (q ⃗) to a classical 1D Heisenberg model. The dominant competing interactions Ji j at the origin of the NC magnetic order are identified. The interplay between the various Ji j is revealed as a function of a in the framework of the corresponding magnetic phase diagrams.

  20. The Electron Density Structure of Mars Magnetosphere by MAVEN/LPW

    Science.gov (United States)

    Morooka, M.; Andersson, L.; Ergun, R. E.; Fowler, C. M.; Delory, G. T.; Weber, T. D.; Woodson, A. K.; Andrews, D. J.; Eriksson, A. I.; Mitchell, D. L.; Connerney, J. E. P.; Gruesbeck, J.; Halekas, J. S.; Edberg, N. J. T.; McFadden, J. P.

    2015-12-01

    The Langmuir probe (LP) is primarily designed to characterize the plasma by direct analysis of the collected plasma particle current in a dense and cold plasma regime. On the other hand in the tenuous plasma the floating potential of the spacecraft is anti-correlated with the flux of the ambient electrons, and therefore provides a qualitative and sensitive indication of variations in the ambient plasma. The advantage of this measurement is that the obtained density yields the overall ambient plasma density irrespective of the particle energy range and sensitive to low-density plasma. Langmuir Probe sensors onboard two spacecraft (Phobos-2 and Rosetta) have identified the plasma regions around Mars magnetosphere using the LP measured spacecraft potentials. However, the examples of such observation are few. A set of Langmuir Probe onboard MAVEN makes possible to monitor the spacecraft potentials around Martian magnetosphere statistically. In most of the cases MAVEN/LPW identifies sharp density jumps near the location previously reported as the magnetic pile-up boundary. We will show the electron density characteristics and its comparison to the characteristics of thermal electron/ion as well as the magnetic field activities and discuss their relation to the Solar wind conditions and Martian magnetic field.

  1. A new interferometry-based electron density fluctuation diagnostic on Alcator C-Moda)

    Science.gov (United States)

    Kasten, C. P.; Irby, J. H.; Murray, R.; White, A. E.; Pace, D. C.

    2012-10-01

    The two-color interferometry diagnostic on the Alcator C-Mod tokamak has been upgraded to measure fluctuations in the electron density and density gradient for turbulence and transport studies. Diagnostic features and capabilities are described. In differential mode, fast phase demodulation electronics detect the relative phase change between ten adjacent, radially-separated (ΔR = 1.2 cm, adjustable), vertical-viewing chords, which allows for measurement of the line-integrated electron density gradient. The system can be configured to detect the absolute phase shift of each chord by comparison to a local oscillator, measuring the line-integrated density. Each chord is sensitive to density fluctuations with kR < 20.3 cm-1 and is digitized at up to 10 MS/s, resolving aspects of ion temperature gradient-driven modes and other long-wavelength turbulence. Data from C-Mod discharges is presented, including observations of the quasi-coherent mode in enhanced D-alpha H-mode plasmas and the weakly coherent mode in I-mode.

  2. Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory

    Science.gov (United States)

    Nomura, Yusuke; Arita, Ryotaro

    2015-12-01

    We formulate an ab initio downfolding scheme for electron-phonon-coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy electrons, to construct a realistic Hamiltonian consisting of low-energy electron and phonon degrees of freedom. We show that our scheme can be implemented by slightly modifying the density functional-perturbation theory (DFPT), which is one of the standard methods for calculating phonon properties from first principles. Our scheme, which we call the constrained DFPT, can be applied to various phonon-related problems, such as superconductivity, electron and thermal transport, thermoelectricity, piezoelectricity, dielectricity, and multiferroicity. We believe that the constrained DFPT provides a firm basis for the understanding of the role of phonons in strongly correlated materials. Here, we apply the scheme to fullerene superconductors and discuss how the realistic low-energy Hamiltonian is constructed.

  3. Density-transition based electron injector for laser driven wakefield accelerators

    Science.gov (United States)

    Schmid, K.; Buck, A.; Sears, C. M. S.; Mikhailova, J. M.; Tautz, R.; Herrmann, D.; Geissler, M.; Krausz, F.; Veisz, L.

    2010-09-01

    We demonstrate a laser wakefield accelerator with a novel electron injection scheme resulting in enhanced stability, reproducibility, and ease of use. In order to inject electrons into the accelerating phase of the plasma wave, a sharp downward density transition is employed. Prior to ionization by the laser pulse this transition is formed by a shock front induced by a knife edge inserted into a supersonic gas jet. With laser pulses of 8 fs duration and with only 65 mJ energy on target, the accelerator produces a monoenergetic electron beam with tunable energy between 15 and 25 MeV and on average 3.3 pC charge per electron bunch. The shock-front injector is a simple and powerful new tool to enhance the reproducibility of laser-driven electron accelerators, is easily adapted to different laser parameters, and should therefore allow scaling to the energy range of several hundred MeV.

  4. International Workshop on Electronic Density Functional Theory : Recent Progress and New Directions

    CERN Document Server

    Vignale, Giovanni; Das, Mukunda

    1998-01-01

    This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on r...

  5. Density functional study of AgScO_2: Electronic and optical properties

    Science.gov (United States)

    Bhamu, K. C.; Sahariya, Jagrati; Vyas, Rishi; Priolkar, K. R.

    2017-07-01

    This paper focusses on the electronic and optical properties of scandium-based silver delafossite (AgScO_2) semiconductor. The density functional theory (DFT) in the framework of full potential linearized augmented plane wave (FP-LAPW) scheme has been used for the present calculations with local density approximation (LDA) and generalized gradient approximation (GGA). Electronic properties deal with energy bands and density of states (DOSs), while optical properties describe refractive index and absorption coefficient. The energy bands are interpreted in terms of DOSs. The computed value of band gap is in agreement with that reported in the literature. Our results predict AgScO_2 as indirect band-gap semiconductor. Our calculated value of the refractive index in zero frequency limits is 2.42. The absorption coefficient predicts the applicability of AgScO_2 in solar cells and flat panel liquid crystal display as a transparent top window layer.

  6. Polar observations of electron density distribution in the Earth’s magnetosphere. 1. Statistical results

    Directory of Open Access Journals (Sweden)

    H. Laakso

    Full Text Available Forty-five months of continuous spacecraft potential measurements from the Polar satellite are used to study the average electron density in the magnetosphere and its dependence on geomagnetic activity and season. These measurements offer a straightforward, passive method for monitoring the total electron density in the magnetosphere, with high time resolution and a density range that covers many orders of magnitude. Within its polar orbit with geocentric perigee and apogee of 1.8 and 9.0 RE, respectively, Polar encounters a number of key plasma regions of the magnetosphere, such as the polar cap, cusp, plasmapause, and auroral zone that are clearly identified in the statistical averages presented here. The polar cap density behaves quite systematically with season. At low distance (~2 RE, the density is an order of magnitude higher in summer than in winter; at high distance (>4 RE, the variation is somewhat smaller. Along a magnetic field line the density declines between these two altitudes by a factor of 10–20 in winter and by a factor of 200–1000 in summer. A likely explanation for the large gradient in the summer is a high density of heavy ions that are gravitationally bound in the low-altitude polar cap. The geomagnetic effects are also significant in the polar cap, with the average density being an order of magnitude larger for high Kp; for an individual case, the polar cap density may increase even more dramatically. The plasma density in the cusp is controlled primarily by the solar wind variables, but nevertheless, they can be characterized to some extent in terms of the Kp index. We also investigate the local time variation of the average density at the geosynchronous distance that appears to be in accordance with previous geostationary observations. The average density decreases with increasing Kp at all MLT sectors

  7. Characteristics of temporal evolution of particle density and electron temperature in helicon discharge

    Science.gov (United States)

    Yang, Xiong; Cheng, Mousen; Guo, Dawei; Wang, Moge; Li, Xiaokang

    2017-10-01

    On the basis of considering electrochemical reactions and collision relations in detail, a direct numerical simulation model of a helicon plasma discharge with three-dimensional two-fluid equations was employed to study the characteristics of the temporal evolution of particle density and electron temperature. With the assumption of weak ionization, the Maxwell equations coupled with the plasma parameters were directly solved in the whole computational domain. All of the partial differential equations were solved by the finite element solver in COMSOL MultiphysicsTM with a fully coupled method. In this work, the numerical cases were calculated with an Ar working medium and a Shoji-type antenna. The numerical results indicate that there exist two distinct modes of temporal evolution of the electron and ground atom density, which can be explained by the ion pumping effect. The evolution of the electron temperature is controlled by two schemes: electromagnetic wave heating and particle collision cooling. The high RF power results in a high peak electron temperature while the high gas pressure leads to a low steady temperature. In addition, an OES experiment using nine Ar I lines was conducted using a modified CR model to verify the validity of the results by simulation, showing that the trends of temporal evolution of electron density and temperature are well consistent with the numerically simulated ones.

  8. Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory.

    Science.gov (United States)

    Gori-Giorgi, Paola; Vignale, Giovanni; Seidl, Michael

    2009-04-14

    The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit λ→∞, turns out to be like the opposite noninteracting Kohn-Sham limit (λ→0) mathematically simpler than the physical (λ = 1) case and can be used to build an approximate interpolation formula between λ→0 and λ→∞ for the exchange-correlation energy. Here we extend the systematic treatment of the λ→∞ limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.

  9. Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

    CERN Document Server

    Nagesh, Jayashree; Brumer, Paul; Izmaylov, Artur F

    2016-01-01

    We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic energies of excited states in a rigorous manner. A molecular fragment is defined as a collection of atoms using Stratman-Scuseria-Frisch atomic partitioning. A numerically efficient scheme for evaluating the fragment excitation energy is derived employing a resolution of the identity to preserve standard one- and two-electron integrals in the final expressions. The utility of this partitioning approach is demonstrated by examining several excited states of two bichromophoric compounds: 9-((1-naphthyl)-methyl)-anthracene and 4-((2-naphthyl)-methyl)-benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of electronic energy localization that are not accessible using simple density difference analysis.

  10. Thomson scattering from near-solid density plasmas using soft x-ray free electron lasers

    CERN Document Server

    Höll, A

    2006-01-01

    We propose a collective Thomson scattering experiment at the VUV free electron laser facility at DESY (FLASH) which aims to diagnose warm dense matter at near-solid density. The plasma region of interest marks the transition from an ideal plasma to a correlated and degenerate many-particle system and is of current interest, e.g. in ICF experiments or laboratory astrophysics. Plasma diagnostic of such plasmas is a longstanding issue. The collective electron plasma mode (plasmon) is revealed in a pump-probe scattering experiment using the high-brilliant radiation to probe the plasma. The distinctive scattering features allow to infer basic plasma properties. For plasmas in thermal equilibrium the electron density and temperature is determined from scattering off the plasmon mode.

  11. Thomson scattering from near-solid density plasmas using soft x-ray free electron lasers

    Energy Technology Data Exchange (ETDEWEB)

    Holl, A; Bornath, T; Cao, L; Doppner, T; Dusterer, S; Forster, E; Fortmann, C; Glenzer, S H; Gregori, G; Laarmann, T; Meiwes-Broer, K H; Przystawik, A; Radcliffe, P; Redmer, R; Reinholz, H; Ropke, G; Thiele, R; Tiggesbaumker, J; Toleikis, S; Truong, N X; Tschentscher, T; Uschmann, I; Zastrau, U

    2006-11-21

    We propose a collective Thomson scattering experiment at the VUV free electron laser facility at DESY (FLASH) which aims to diagnose warm dense matter at near-solid density. The plasma region of interest marks the transition from an ideal plasma to a correlated and degenerate many-particle system and is of current interest, e.g. in ICF experiments or laboratory astrophysics. Plasma diagnostic of such plasmas is a longstanding issue. The collective electron plasma mode (plasmon) is revealed in a pump-probe scattering experiment using the high-brilliant radiation to probe the plasma. The distinctive scattering features allow to infer basic plasma properties. For plasmas in thermal equilibrium the electron density and temperature is determined from scattering off the plasmon mode.

  12. Controlling Electron-Phonon Interactions in Graphene at Ultrahigh Carrier Densities

    Science.gov (United States)

    Efetov, Dmitri K.; Kim, Philip

    2010-12-01

    We report on the temperature dependent electron transport in graphene at different carrier densities n. Employing an electrolytic gate, we demonstrate that n can be adjusted up to 4×1014cm-2 for both electrons and holes. The measured sample resistivity ρ increases linearly with temperature T in the high temperature limit, indicating that a quasiclassical phonon distribution is responsible for the electron scattering. As T decreases, the resistivity decreases more rapidly following ρ(T)˜T4. This low temperature behavior can be described by a Bloch-Grüneisen model taking into account the quantum distribution of the two-dimensional acoustic phonons in graphene. We map out the density dependence of the characteristic temperature ΘBG defining the crossover between the two distinct regimes, and show that, for all n, ρ(T) scales as a universal function of the normalized temperature T/ΘBG.

  13. Preliminary study of high energy density Zn/Ni flow batteries

    Science.gov (United States)

    Liu, Jin; Wang, Yan

    2015-10-01

    The escalation of power system promotes the development of energy storage technologies (ESTs). Among all of ESTs, battery technologies develop quickly and diversely because of its huge application market. Aqueous redox flow batteries (RFBs) are very attractive to customers in the energy grid system, and their noticeable technological innovations in past decades are driving them to gradually replace the conventional ESTs under certain circumstance. Here, the first fully-flow-able zinc-nickel flow battery (ZNFB) is preliminary reported in this paper, and its superior performance is supposed to be suitable for both large-scale storage need and carry-on powertrain in cars. Through using semi-solid fuel cell (SSFC) technology, we incorporates the beneficial features of Zn/Ni chemistry (essentially sustainable, eco-friendly and deposit-abundant) into RFB structure to make a ;hybrid; flow battery system, which can take the advantage of both. The relationship between carbon loading and suspension conductivity is determined. Electrochemical properties of ZNFB as static test, cycling test, and fully flowing test are studied to demonstrate our design.

  14. Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

    Science.gov (United States)

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

    2016-02-04

    A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. 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 and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

  15. Effect of electron-irradiation on cross-link density and crystalline structure of low- and high-density polyethylene

    Science.gov (United States)

    Khonakdar, H. A.; Jafari, S. H.; Wagenknecht, U.; Jehnichen, D.

    2006-01-01

    Low- and high-density polyethylenes (LDPE and HDPE) were cross-linked in solid state by electron beam irradiation. Molar mass between cross-link joints, Mc, and cross-link density, ν, were calculated using rubber elasticity theory and hot set data. The results showed that the ν and creep modulus increased and creep strain and Mc decreased with increasing irradiation dose. As compared to HDPE, the LDPE had higher ν and lower Mc values at a similar irradiation dose. X-ray analysis and differential scanning calorimetry investigation of first heating cycle revealed no changes in crystalline structure of the irradiated samples. This was attributed to immobilization of radicals frozen in the crystalline phase. As a result of hindered mobility of the polymeric chains, these radicals were not able to cross-link the chains in the crystalline region. However, after melting of the crystals and during subsequent re-solidification process, different levels of crystallinity were developed depending on the applied irradiation dose. The irradiated samples with higher dose had lower crystallization and melting temperatures with reduced crystallinities. These confined crystallization behaviors, observed after a series of cooling and heating cycles, could be attributed to the decrease in the Mc values. The length of chain segment needed for usual crystallization by chain folding is decreased due to formation of cross-link joints and hence the crystallization process was hindered.

  16. Vertical and longitudinal electron density structures of equatorial E- and F-regions

    Directory of Open Access Journals (Sweden)

    P. S. Brahmanandam

    2011-01-01

    Full Text Available From global soundings of ionospheric electron density made with FORMOSAT 3/COSMIC satellites for September 2006–August 2009, day-night variations in vertical and longitudinal structures of the electron densities in equatorial E- and F-regions for different seasons are investigated for the first time. The results reveal that the wavenumber-3 and wavenumber-4 patterns dominated the nighttime (22:00–04:00 LT F-region longitudinal structures in solstice and in equinox seasons, respectively. In daytime (08:00–18:00 LT F-region, the wavenumber-4 patterns governed the longitudinal structures in the September equinox and December solstice, and wavenumber-3 in March equinox and June solstice respectively. A comparison of the daytime and nighttime longitudinal electron density structures indicates that they are approximately 180° out of phase with each other. It is believed that this out of phase relation is very likely the result of the opposite phase relation between daytime and nighttime nonmigrating diurnal tidal winds that modulate background E-region dynamo electric field at different places, leading to the day-night change in the locations of the equatorial plasma fountains that are responsible for the formation of the F-region longitudinal structures. Further, a good consistency between the locations of the density structures in the same seasons of the different years for both daytime and nighttime epochs has been noticed indicating that the source mechanism for these structures could be the same.

  17. An estimate of the electron density in filaments of galaxies at z~0.1

    CERN Document Server

    Fraser-McKelvie, Amelia; Lazendic, Jasmina S

    2011-01-01

    Most of the baryons in the Universe are thought to be contained within filaments of galaxies, but as yet, no single study has published the observed properties of a large sample of known filaments to determine typical physical characteristics such as temperature and electron density. This paper presents a comprehensive large-scale search conducted for X-ray emission from a population of 41 bona fide filaments of galaxies to determine their X-ray flux and electron density. The sample is generated from Pimbblet et al.'s (2004) filament catalogue, which is in turn sourced from the 2 degree Field Galaxy Redshift Survey (2dFGRS). Since the filaments are expected to be very faint and of very low density, we used stacked ROSAT All-Sky Survey data. We detect a net surface brightness from our sample of filaments of (1.6 +/- 0.1) x 10^{-14} erg cm^{-2} s^{-1} arcmin^{-1} in the 0.9-1.3 keV energy band for 1 keV plasma, which implies an electron density of n_{e} = (4.7 +/- 0.2) x 10^{-4} h_{100}^{1/2} cm^{-3}. Finally, ...

  18. Fuzzy electron density fragments in macromolecular quantum chemistry, combinatorial quantum chemistry, functional group analysis, and shape-activity relations.

    Science.gov (United States)

    Mezey, Paul G

    2014-09-16

    Conspectus Just as complete molecules have no boundaries and have "fuzzy" electron density clouds approaching zero density exponentially at large distances from the nearest nucleus, a physically justified choice for electron density fragments exhibits similar behavior. Whereas fuzzy electron densities, just as any fuzzy object, such as a thicker cloud on a foggy day, do not lend themselves to easy visualization, one may partially overcome this by using isocontours. Whereas a faithful representation of the complete fuzzy density would need infinitely many such isocontours, nevertheless, by choosing a selected few, one can still obtain a limited pictorial representation. Clearly, such images are of limited value, and one better relies on more complete mathematical representations, using, for example, density matrices of fuzzy fragment densities. A fuzzy density fragmentation can be obtained in an exactly additive way, using the output from any of the common quantum chemical computational techniques, such as Hartree-Fock, MP2, and various density functional approaches. Such "fuzzy" electron density fragments properly represented have proven to be useful in a rather wide range of applications, for example, (a) using them as additive building blocks leading to efficient linear scaling macromolecular quantum chemistry computational techniques, (b) the study of quantum chemical functional groups, (c) using approximate fuzzy fragment information as allowed by the holographic electron density theorem, (d) the study of correlations between local shape and activity, including through-bond and through-space components of interactions between parts of molecules and relations between local molecular shape and substituent effects, (e) using them as tools of density matrix extrapolation in conformational changes, (f) physically valid averaging and statistical distribution of several local electron densities of common stoichiometry, useful in electron density databank mining, for

  19. Laser-induced plasma electron number density: Stark broadening method versus the Saha-Boltzmann equation

    Science.gov (United States)

    Arnab, Sarkar; Manjeet, Singh

    2017-02-01

    We report spectroscopic studies on plasma electron number density of laser-induced plasma produced by ns-Nd:YAG laser light pulses on an aluminum sample in air at atmospheric pressure. The effect of different laser energy and the effect of different laser wavelengths were compared. The experimentally observed line profiles of neutral aluminum have been used to extract the excitation temperature using the Boltzmann plot method, whereas the electron number density has been determined from the Stark broadened as well as using the Saha-Boltzmann equation (SBE). Each approach was also carried out by using the Al emission line and Mg emission lines. It was observed that the SBE method generated a little higher electron number density value than the Stark broadening method, but within the experimental uncertainty range. Comparisons of N e determined by the two methods show the presence of a linear relation which is independent of laser energy or laser wavelength. These results show the applicability of the SBE method for N e determination, especially when the system does not have any pure emission lines whose electron impact factor is known. Also use of Mg lines gives superior results than Al lines.

  20. Two color interferometric electron density measurement in an axially blown arc

    Science.gov (United States)

    Stoller, Patrick; Carstensen, Jan; Galletti, Bernardo; Doiron, Charles; Sokolov, Alexey; Salzmann, René; Simon, Sandor; Jabs, Philipp

    2016-09-01

    High voltage circuit breakers protect the power grid by interrupting the current in case of a short circuit. To do so an arc is ignited between two contacts as they separate; transonic gas flow is used to cool and ultimately extinguish the arc at a current-zero crossing of the alternating current. A detailed understanding of the arc interruption process is needed to improve circuit breaker design. The conductivity of the partially ionized gas remaining after the current-zero crossing, a key parameter in determining whether the arc will be interrupted or not, is a function of the electron density. The electron density, in turn, is a function of the detailed dynamics of the arc cooling process, which does not necessarily occur under local thermodynamic equilibrium (LTE) conditions. In this work, we measure the spatially resolved line-integrated index of refraction in a near-current-zero arc stabilized in an axial flow of synthetic air with two nanosecond pulsed lasers at wavelengths of 532 nm and 671 nm. Generating a stable, cylindrically symmetric arc enables us to determine the three-dimensional index of refraction distribution using Abel inversion. Due to the wavelength dependence of the component of the index of refraction related to the free electrons, the information at two different wavelengths can be used to determine the electron density. This information allows us to determine how important it is to take into account non-equilibrium effects for accurate modeling of the physics of decaying arcs.

  1. Electron density and collision frequency of microwave resonant cavity produced discharges. [Progress report

    Energy Technology Data Exchange (ETDEWEB)

    McColl, W.; Brooks, C.; Brake, M.L.

    1992-12-31

    This progress report consists of an article, the abstract of which follows, and apparently the references and vita from a proposal. A review of perturbation diagnostics applied to microwave resonant cavity discharges is presented. The classical microwave perturbation technique examines the shift in the resonant frequency and cavity quality factor of the resonant cavity caused by low electron density discharges. However, modifications presented here allow the analysis to be applied to discharges with electron densities beyond the limit predicted by perturbation theory. An {open_quote}exact{close_quote} perturbation analysis is presented which models the discharge as a separate dielectric, thereby removing the restrictions on electron density imposed by the classical technique. The {open_quote}exact{close_quote} method also uses measurements of the shifts in the resonant conditions of the cavity. Thirdly, an electromagnetic analysis is presented which uses a characteristic equation, based upon Maxwell`s laws, and predicts the discharge conductivity based upon measurements of a complex axial wave number. By allowing the axial wave number of the electromagnetic fields to be complex, the fields are experimentally and theoretically shown to be spatially attenuated. The diagnostics are applied to continuous-wave microwave (2.45 GHz) discharges produced in an Asmussen resonant cavity. Double Langmuir probes, placed directly in the discharge at the point where the radial electric field is zero, act as a comparison with the analytic diagnostics. Microwave powers ranging from 30 to 100 watts produce helium and nitrogen discharges with pressures ranging from 0.5 to 6 torr. Analysis of the data predicts electron temperatures from 5 to 20 eV, electron densities from 10{sup 11} to 3 {times} 10{sup 12} cm{sup {minus}3}, and collision frequencies from 10{sup 9} to 10{sup 11} sec{sup {minus}1}.

  2. Nonlocal Wigner-like correlation energy density functional: parametrization and tests on two-electron systems.

    Science.gov (United States)

    Katriel, Jacob; Bauer, Michael; Springborg, Michael; McCarthy, Shane P; Thakkar, Ajit J

    2007-07-14

    Reparametrization of Wigner's correlation energy density functional yields a very close fit to the correlation energies of the helium isoelectronic sequence. However, a quite different reparametrization is required to obtain an equally close fit to the isoelectronic sequence of Hooke's atom. In an attempt to avoid having to reparametrize the functional for different choices of the one-body potential, we propose a parametrization that depends on global characteristics of the ground-state electron density as quantified by scale-invariant combinations of expectation values of local one-body operators. This should be viewed as an alternative to the density-gradient paradigm, allowing one to introduce the nonlocal dependence of the density functional on the density in a possibly more effective way. Encouraging results are obtained for two-electron systems with one-body potentials of the form r(zeta) with zeta=-12,+12,1, which span the range between the Coulomb potential (zeta=-1) and the Hooke potential (zeta=2).

  3. The effect of longitudinal density gradient on electron plasma wake field acceleration

    CERN Document Server

    Tsiklauri, David

    2016-01-01

    3-, 2- and 1-dimensional, particle-in-cell, fully electromagnetic simulations of electron plasma wake field acceleration in the blow out regime are presented. Earlier results are extended by (i) studying the effect of longitudinal density gradient; (ii) avoiding use of co-moving simulation box; (iii) inclusion of ion motion; and (iv) studying fully electromagnetic plasma wake fields. It is established that injecting driving and trailing electron bunches into a positive density gradient of ten-fold increasing density over 10 cm long Lithium vapor plasma, results in spatially more compact and three times larger, compared to the uniform density case, electric fields (-6.4 x 10^{10} V/m), leading to acceleration of the trailing bunch up to 24.4 GeV (starting from initial 20.4 GeV), with an energy transfer efficiencies from leading to trailing bunch of 75 percent. In the uniform density case -2.5 x 10^{10} V/m wake is created leading to acceleration of the trailing bunch up to 22.4 GeV, with an energy transfer eff...

  4. Estimation of dislocation density from precession electron diffraction data using the Nye tensor

    Energy Technology Data Exchange (ETDEWEB)

    Leff, A.C. [Department of Materials Science & Engineering, Drexel University, Philadelphia, PA (United States); Weinberger, C.R. [Department of Mechanical Engineering and Mechanics, Drexel University, Philadelphia, PA (United States); Taheri, M.L., E-mail: mtaheri@coe.drexel.edu [Department of Materials Science & Engineering, Drexel University, Philadelphia, PA (United States)

    2015-06-15

    The Nye tensor offers a means to estimate the geometrically necessary dislocation density of a crystalline sample based on measurements of the orientation changes within individual crystal grains. In this paper, the Nye tensor theory is applied to precession electron diffraction automated crystallographic orientation mapping (PED-ACOM) data acquired using a transmission electron microscope (TEM). The resulting dislocation density values are mapped in order to visualize the dislocation structures present in a quantitative manner. These density maps are compared with other related methods of approximating local strain dependencies in dislocation-based microstructural transitions from orientation data. The effect of acquisition parameters on density measurements is examined. By decreasing the step size and spot size during data acquisition, an increasing fraction of the dislocation content becomes accessible. Finally, the method described herein is applied to the measurement of dislocation emission during in situ annealing of Cu in TEM in order to demonstrate the utility of the technique for characterizing microstructural dynamics. - Highlights: • Developed a method of mapping GND density using orientation mapping data from TEM. • As acquisition length-scale is decreased, all dislocations are considered GNDs. • Dislocation emission and corresponding grain rotation quantified.

  5. Unequal density effect on static structure factor of coupled electron layers

    Energy Technology Data Exchange (ETDEWEB)

    Saini, L. K., E-mail: lks@ashd.svnit.ac.in; Nayak, Mukesh G., E-mail: lks@ashd.svnit.ac.in [Department of Applied Physics, S. V. National Institute of Technology, Surat - 395007, Gujarat (India)

    2014-04-24

    In order to understand the ordered phase, if any, in a real coupled electron layers (CEL), there is a need to take into account the effect of unequal layer density. Such phase is confirmed by a strong peak in a static structure factor. With the aid of quantum/dynamical version of Singwi, Tosi, Land and Sjölander (so-called qSTLS) approximation, we have calculated the intra- and interlayer static structure factors, S{sub ll}(q) and S{sub 12}(q), over a wide range of density parameter r{sub sl} and interlayer spacing d. In our present study, the sharp peak in S{sub 22}(q) has been found at critical density with sufficiently lower interlayer spacing. Further, to find the resultant effect of unequal density on intra- and interlayer static structure factors, we have compared our results with that of the recent CEL system with equal layer density and isolated single electron layer.

  6. Energies and densities of electrons confined in elliptical and ellipsoidal quantum dots

    Science.gov (United States)

    Halder, Avik; Kresin, Vitaly V.

    2016-10-01

    We consider a droplet of electrons confined within an external harmonic potential well of elliptical or ellipsoidal shape, a geometry commonly encountered in work with semiconductor quantum dots and other nanoscale or mesoscale structures. For droplet sizes exceeding the effective Bohr radius, the dominant contribution to average system parameters in the Thomas-Fermi approximation comes from the potential energy terms, which allows us to derive expressions describing the electron droplet’s shape and dimensions, its density, total and capacitive energy, and chemical potential. The analytical results are in very good agreement with experimental data and numerical calculations, and make it possible to follow the dependence of the properties of the system on its parameters (the total number of electrons, the axial ratios and curvatures of the confinement potential, and the dielectric constant of the material). An interesting feature is that the eccentricity of the electron droplet is not the same as that of its confining potential well.

  7. A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide.

    Science.gov (United States)

    Yamamoto, Takenori; Ohno, Takahisa

    2012-01-14

    We present a theoretical study on electron and hole trap states in the bulk and (001) surface of anatase titanium dioxide using screened hybrid density functional calculations. In both the bulk and surface, calculations suggest that the neutral and ionized oxygen vacancies are possible electron traps. The doubly ionized oxygen vacancy is the most stable in the bulk, and is a candidate for a shallow donor in colorless anatase crystals. The hole trap states are localized at oxygen anions in both the bulk and surface. The self-trapped electron centered at a titanium cation cannot be produced in the bulk, but can be formed at the surface. The electron trap level at the surface oxygen vacancy is consistent with observations by photoelectron spectroscopy. The optical absorptions and luminescence in UV-irradiated anatase nanoparticles are found to come from the surface self-trapped hole and the surface oxygen vacancy.

  8. Electron-pair densities with time-dependent quantum Monte-Carlo

    CERN Document Server

    Christov, Ivan P

    2013-01-01

    In this paper we use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb potential is used to modify the repulsion between the same spin electrons in physical space in order to comply with the Pauli's exclusion principle. By calculating the electron-pair density for ortho-helium we found that the shape of the exchange hole can be controlled uniquely by a simple screening parameter. For para-helium the inter-electronic distance, and hence the Coulomb hole, results from the combined action of the Coulomb repulsion and the non-local quantum correlations. In this way a robust and self-interaction-free approach is present to find both the ground state and the time evolution of non-relativistic quantum systems.

  9. Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs

    Science.gov (United States)

    Filatov, Michael; Liu, Fang; Kim, Kwang S.; Martínez, Todd J.

    2016-12-01

    The spin-restricted ensemble-referenced Kohn-Sham (REKS) method is based on an ensemble representation of the density and is capable of correctly describing the non-dynamic electron correlation stemming from (near-)degeneracy of several electronic configurations. The existing REKS methodology describes systems with two electrons in two fractionally occupied orbitals. In this work, the REKS methodology is extended to treat systems with four fractionally occupied orbitals accommodating four electrons and self-consistent implementation of the REKS(4,4) method with simultaneous optimization of the orbitals and their fractional occupation numbers is reported. The new method is applied to a number of molecular systems where simultaneous dissociation of several chemical bonds takes place, as well as to the singlet ground states of organic tetraradicals 2,4-didehydrometaxylylene and 1,4,6,9-spiro[4.4]nonatetrayl.

  10. Validation of COSMIC radio occultation electron density profiles by incoherent scatter radar data

    Science.gov (United States)

    Cherniak, Iurii; Zakharenkova, Irina

    The COSMIC/FORMOSAT-3 is a joint US/Taiwan radio occultation mission consisting of six identical micro-satellites. Each microsatellite has a GPS Occultation Experiment payload to operate the ionospheric RO measurements. FS3/COSMIC data can make a positive impact on global ionosphere study providing essential information about height electron density distribu-tion. For correct using of the RO electron density profiles for geophysical analysis, modeling and other applications it is necessary to make validation of these data with electron density distributions obtained by another measurement techniques such as proven ground based facili-ties -ionosondes and IS radars. In fact as the ionosondes provide no direct information on the profile above the maximum electron density and the topside ionosonde profile is obtained by fitting a model to the peak electron density value, the COSMIC RO measurements can make an important contribution to the investigation of the topside part of the ionosphere. IS radars provide information about the whole electron density profile, so we can estimate the agreement of topside parts between two independent measurements. To validate the reliability of COS-MIC data we have used the ionospheric electron density profiles derived from IS radar located near Kharkiv, Ukraine (geographic coordinates: 49.6N, 36.3E, geomagnetic coordinates: 45.7N, 117.8E). The Kharkiv radar is a sole incoherent scatter facility on the middle latitudes of Eu-ropean region. The radar operates with 100-m zenith parabolic antenna at 158 MHz with peak transmitted power 2.0 MW. The Kharkiv IS radar is able to determine the heights-temporal distribution of ionosphere parameters in height range of 70-1500 km. At the ionosphere in-vestigation by incoherent scatter method there are directly measured the power spectrum (or autocorrelation function) of scattered signal. With using of rather complex procedure of the received signal processing it is possible to estimate the

  11. Line Shape Modeling for the Diagnostic of the Electron Density in a Corona Discharge

    Directory of Open Access Journals (Sweden)

    Joël Rosato

    2017-09-01

    Full Text Available We present an analysis of spectra observed in a corona discharge designed for the study of dielectrics in electrical engineering. The medium is a gas of helium and the discharge was performed at the vicinity of a tip electrode under high voltage. The shape of helium lines is dominated by the Stark broadening due to the plasma microfield. Using a computer simulation method, we examine the sensitivity of the He 492 nm line shape to the electron density. Our results indicate the possibility of a density diagnostic based on passive spectroscopy. The influence of collisional broadening due to interactions between the emitters and neutrals is discussed.

  12. Homomorphic partial differential equation filtering method for electronic speckle pattern interferometry fringes based on fringe density

    Institute of Scientific and Technical Information of China (English)

    Fang Zhang; Wenyao Liu; Lin Xia; Jinjiang Wang; Yue Zhu

    2009-01-01

    Noise reduction is one of the most exciting problems in electronic speckle pattern interferometry. We present a homomorphic partial differential equation filtering method for interferometry fringe patterns. The diffusion speed of the equation is determined based on the fringe density. We test the new method on the computer-simulated fringe pattern and experimentally obtain the fringe pattern, and evaluate its filtering performance. The qualitative and quantitative analysis shows that this technique can filter off the additive and multiplicative noise of the fringe patterns effectively, and avoid blurring high-density fringe. It is more capable of improving the quality of fringe patterns than the classical filtering methods.

  13. The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

    CERN Document Server

    Yao, Kun

    2015-01-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from electron density. The output of the network is used as a non-local correction to the conventional local and semi-local kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. Numerical noise inherited from the non-linearity of the neural network is identified as the major challenge for the model. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  14. Thermodynamic magnetization of two-dimensional electron gas measured over wide range of densities

    OpenAIRE

    Reznikov, M.; Kuntsevich, A. Yu.; Teneh, N.; Pudalov, V. M.

    2011-01-01

    We report measurements of dm/dn in Si MOSFET, where m is the magnetization of the two-dimensional electron gas and n is its density. We extended the density range of measurements from well in the metallic to deep in the insulating region. The paper discusses in detail the conditions under which this extension is justified, as well as the corrections one should make to extract dm/dn properly. At low temperatures, dm/dn was found to be strongly nonlinear already in weak magnetic fields, on a sc...

  15. Structural and electronic properties of poly(vinyl alcohol) using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Dabhi, Shweta, E-mail: shwetadabhi1190@gmail.com; Jha, Prafulla K., E-mail: shwetadabhi1190@gmail.com [Department of Physics, Maharaja Krishnakumasinhji Bhavnagar University, Bhavnagar-364001 (India)

    2014-04-24

    The first principles calculations have been carried out to investigate the structural, electronic band structure density of states along with the projected density of states for poly(vinyl alcohol). Our structural calculation suggests that the poly(vinyl alcohol) exhibits monoclinic structure. The calculated structural lattice parameters are in excellent agreement with available experimental values. The band structure calculations reveal that the direct and indirect band gaps are 5.55 eV and 5.363 eV respectively in accordance with experimental values.

  16. Molecular structural formulas as one-electron density and hamiltonian operators: the VIF method extended.

    Science.gov (United States)

    Alia, Joseph D

    2007-03-29

    The valency interaction formula (VIF) method is given a broader and more general interpretation in which these simple molecular structural formulas implicitly include all overlaps between valence atomic orbitals even for interactions not drawn in the VIF picture. This applies for VIF pictures as one-electron Hamiltonian operators as well as VIF pictures as one-electron density operators that constitute a new implementation of the VIF method simpler in its application and more accurate in its results than previous approaches. A procedure for estimating elements of the effective charge density-bond order matrix, Pmunu, from electron configurations in atoms is presented, and it is shown how these lead to loop and line constants in the VIF picture. From these structural formulas, one finds the number of singly, doubly, and unoccupied molecular orbitals, as well as the number of molecular orbitals with energy lower, equal, and higher than -1/2Eh, the negative of the hydrogen atom's ionization energy. The VIF results for water are in qualitative agreement with MP2/6311++G3df3pd, MO energy levels where the simple VIF for water presented in the earlier literature does not agree with computed energy levels. The method presented here gives the simplest accurate VIF pictures for hydrocarbons. It is shown how VIF can be used to predict thermal barriers to chemical reactions. Insertion of singlet carbene into H2 is given as an example. VIF pictures as one-electron density operators describe the ground-state multiplicities of B2, N2, and O2 molecules and as one-electron Hamiltonian operators give the correct electronegativity trend across period two. Previous implementations of VIF do not indicate singly occupied molecular orbitals directly from the pictorial VIF rules for these examples. The direct comparison between structural formulas that represent electron density and those that represent energy is supported by comparison of a simple electronegativity scale, chiD=N/n2, with

  17. Preliminary report: effect of adrenal androgen and estrogen on bone maturation and bone mineral density.

    Science.gov (United States)

    Arisaka, O; Hoshi, M; Kanazawa, S; Numata, M; Nakajima, D; Kanno, S; Negishi, M; Nishikura, K; Nitta, A; Imataka, M; Kuribayashi, T; Kano, K

    2001-04-01

    To clarify the independent physiological roles of adrenal androgen and estrogen on bone growth, we compared the lumbar spine bone mineral density (BMD) in prepubertal girls with virilizing congenital adrenal hyperplasia (CAH) (n = 17) and girls with central precocious puberty (CPP) (n = 18). When BMD was analyzed according to chronologic age, no significant differences were found between CPP and CAH patients. However, when adjusted to bone age, BMD was statistically higher in CAH than in CPP subjects. This finding suggests that adrenal androgen, as well as estrogen, plays an important role in increasing BMD. Adrenal androgen may act on bone not only as androgen, but as estrogen after having been metabolized into an aromatized bone-active compound in peripheral tissues, such as bone and fat. Therefore, adrenal androgen may have a more important role in increasing BMD than previously realized.

  18. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  19. Computation of the electronic flux density in the Born-Oppenheimer approximation.

    Science.gov (United States)

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B; Pérez-Torres, J F; Pohl, V

    2013-09-12

    A molecule in the electronic ground state described in the Born–Oppenheimer approximation (BOA) by the wave function ΨBO = Φ0χ0 (where Φ0 is the time-independent electronic energy eigenfunction and χ0 is a time-dependent nuclear wave packet) exhibits a nonzero nuclear flux density, whereas it always displays zero electronic flux density (EFD), because the electrons are in a stationary state. A hierarchical approach to the computation of the EFD within the context of the BOA, which utilizes only standard techniques of quantum chemistry (to obtain Φ0) and quantum dynamics (to describe the evolution of χ0 on the ground-state potential energy surface), provides a resolution of this puzzling, nonintuitive result. The procedure is applied to H2(+) oriented parallel with the z-axis and vibrating in the ground state (2)Σg(+). First, Φ0 and χ0 are combined by the coupled-channels technique to give the normally dominant z-component of the EFD. Imposition of the constraints of electronic continuity, cylindrical symmetry of Φ0 and two boundary conditions on the EFD through a scaling procedure yields an improved z-component, which is then used to compute the complementary orthogonal ρ-component. The resulting EFD agrees with its highly accurate counterpart furnished by a non-BOA treatment of the system.

  20. Fast electron current density profile and diffusion studies during LHCD in PBX-M

    Energy Technology Data Exchange (ETDEWEB)

    Jones, S.E.; Kesner, J.; Luckhardt, S.; Paoletti, F. [Massachusetts Inst. of Tech., Cambridge, MA (United States). Plasma Fusion Center; von Goeler, S.; Bernabei, S.; Kaita, R. [Princeton Univ., NJ (United States). Plasma Physics Lab.; Rimini, F. [JET Joint Undertaking, Abingdon (United Kingdom)

    1993-08-01

    Successful current profile control experiments using lower hybrid current drive (LCHD) clearly require knowledge of (1) the location of the driven fast electrons and (2) the ability to maintain that location from spreading due to radial diffusion. These issues can be addressed by examining the data from the hard x-ray camera on PBX-M, a unique diagnostic producing two-dimensional, time resolved tangential images of fast electron bremsstrahlung. Using modeling, these line-of-sight images are inverted to extract a radial fast electron current density profile. We note that ``hollow`` profiles have been observed, indicative of off-axis current drive. These profiles can then be used to calculate an upper bound for an effective fast electron diffusion constant: assuming an extremely radially narrow lower hybrid absorption profile and a transport model based on Rax and Moreau, a model fast electron current density profile is calculated and compared to the experimentally derived profile. The model diffusion constant is adjusted until a good match is found. Applied to steady-state quiescent modes on PBX-M, we obtain an upper limit for an effective diffusion constant of about D*=1.1 m{sup 2}/sec.

  1. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; Haynes, P. D.; Hine, N. D. M.

    2016-04-20

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.

  2. Fourier-Legendre expansion of the one-electron density-matrix of ground-state two-electron atoms

    OpenAIRE

    Ragot, Sebastien; Ruiz, Maria Belen

    2009-01-01

    The density-matrix rho(r, r') of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials Pl(cos(theta) = r.r'/rr'). Application is here made to harmonically trapped electron pairs (i.e. Moshinsky's and Hooke's atoms), for which exact wavefunctions are known, and to the helium atom, using a near-exact wavefunction. In the present approach, generic closed form expressions are derived for the series coefficients of rho(r, r'). The series expansions are...

  3. Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

    Energy Technology Data Exchange (ETDEWEB)

    Bochicchio, Roberto C., E-mail: rboc@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Miranda-Quintana, Ramón A. [Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Zapata e G y Mazón, 10400 Havana (Cuba); Rial, Diego [Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IMAS, CONICET, Ciudad Universitaria, 1428 Buenos Aires (Argentina)

    2013-11-21

    Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.

  4. Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo

    CERN Document Server

    Rasch, Kevin

    2011-01-01

    We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electron system done with a Hartree-Fock based trial wave function to calculations by the same method on the same system using a Configuration Interaction based trial wave function. We do this for several different values of nuclear charge, Z. The Fixed Node Error of a Hartree-Fock trial wave function for a 4 electron system increases linearly with increasing nuclear charge.

  5. Generation of a neutral, high-density electron-positron plasma in the laboratory

    CERN Document Server

    Sarri, G; Cole, J; Schumaker, W; Di Piazza, A; Reville, B; Doria, D; Dromey, B; Gizzi, L; Green, A; Grittani, G; Kar, S; Keitel, C H; Krushelnick, K; Kushel, S; Mangles, S; Najmudin, Z; Thomas, A G R; Vargas, M; Zepf, M

    2013-01-01

    We report on the laser-driven generation of purely neutral, relativistic electron-positron pair plasmas. The overall charge neutrality, high average Lorentz factor ($\\gamma_{e/p} \\approx 15$), small divergence ($\\theta_{e/p} \\approx 10 - 20$ mrad), and high density ($n_{e/p}\\simeq 10^{15}$cm$^{-3}$) of these plasmas open the pathway for the experimental study of the dynamics of this exotic state of matter, in regimes that are of relevance to electron-positron astrophysical plasmas.

  6. Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering

    Science.gov (United States)

    Desjarlais, Michael P.; Scullard, Christian R.; Benedict, Lorin X.; Whitley, Heather D.; Redmer, Ronald

    2017-03-01

    We compute electrical and thermal conductivities of hydrogen plasmas in the nondegenerate regime using Kohn-Sham density functional theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the weak-coupling limit obtained by plasma kinetic theories. An explicit e-e scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum Lenard-Balescu (QLB) equation. Further motivation of our correction is provided by an argument arising from the Zubarev quantum kinetic theory approach. Significant emphasis is placed on our efforts to produce properly converged results for plasma transport using Kohn-Sham DFT, so that an accurate assessment of the importance and efficacy of our e-e scattering corrections to the thermal conductivity can be made.

  7. Generation of attosecond electron bunches in a laser-plasma accelerator using a plasma density upramp

    Energy Technology Data Exchange (ETDEWEB)

    Weikum, M.K., E-mail: maria.weikum@desy.de [Deutsches Elektronensynchrotron (DESY), Bdg. 30b, Notkestr. 85, 22607 Hamburg (Germany); Department of Physics, University of Strathclyde, G4 0NG Glasgow (United Kingdom); Li, F.Y. [Department of Physics, University of Strathclyde, G4 0NG Glasgow (United Kingdom); Assmann, R.W. [Deutsches Elektronensynchrotron (DESY), Bdg. 30b, Notkestr. 85, 22607 Hamburg (Germany); Sheng, Z.M. [Department of Physics, University of Strathclyde, G4 0NG Glasgow (United Kingdom); Laboratory for Laser Plasmas and Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Jaroszynski, D. [Department of Physics, University of Strathclyde, G4 0NG Glasgow (United Kingdom)

    2016-09-01

    Attosecond electron bunches and attosecond radiation pulses enable the study of ultrafast dynamics of matter in an unprecedented regime. In this paper, the suitability for the experimental realization of a novel scheme producing sub-femtosecond duration electron bunches from laser-wakefield acceleration in plasma with self-injection in a plasma upramp profile has been investigated. While it has previously been predicted that this requires laser power above a few hundred terawatts typically, here we show that the scheme can be extended with reduced driving laser powers down to tens of terawatts, generating accelerated electron pulses with minimum length of around 166 attoseconds and picocoulombs charge. Using particle-in-cell simulations and theoretical models, the evolution of the accelerated electron bunch within the plasma as well as simple scalings of the bunch properties with initial laser and plasma parameters are presented. - Highlights: • LWFA with an upramp density profile can trap and accelerate sub-fs electron beams. • A reduction of the necessary threshold laser intensity by a factor 4 is presented. • Electron properties are tuned by varying initial laser and plasma parameters. • Simulations predict electron bunch lengths below 200 attoseconds with pC charge. • Strong bunch evolution effects and a large energy spread still need to be improved.

  8. Radial gradients of phase space density in the inner electron radiation

    Science.gov (United States)

    Kim, Kyung-Chan; Shprits, Yuri

    2012-12-01

    While the outer radiation belt (3.5 inner radiation belt (1.2 inner electron belt in recent years. It has been generally accepted that the equilibrium structure of radiation belt electrons is explained by the slow inward radial diffusion from a source in the outer belt and losses by Coulomb collision and wave-particle interaction. In this study, we examine this well accepted theory using the radial profiles of the phase space density (PSD), inferred from in situ measurements made by three different satellites: S3-3, CRRES, and POLAR. Our results show that electron PSD in the inner electron belt has a clear prominent local peak and negative radial gradient in the outer portion of the inner zone, i.e., decreasing PSD with increasingL-value. A likely explanation for the peaks in PSD is acceleration due to energy diffusion produced by lightning-generated and anthropogenic whistlers. These results indicate that either additional local acceleration mechanism is responsible for the formation of the inner electron belt or inner electron belt is formed by sporadic injections of electrons into the inner zone. The currently well accepted model of slow diffusion and losses will be further examined by the upcoming Radiation Belt Storm Probes (RBSP) mission.

  9. Existence of a virtual cathode close to a strongly electron emissive wall in low density plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Tierno, S. P., E-mail: sp.tierno@upm.es; Donoso, J. M.; Domenech-Garret, J. L.; Conde, L. [Department of Applied Physics, E.T.S.I. Aeronáutica y del Espacio. Universidad Politécnica de Madrid, 28040 Madrid (Spain)

    2016-01-15

    The interaction between an electron emissive wall, electrically biased in a plasma, is revisited through a simple fluid model. We search for realistic conditions of the existence of a non-monotonic plasma potential profile with a virtual cathode as it is observed in several experiments. We mainly focus our attention on thermionic emission related to the operation of emissive probes for plasma diagnostics, although most conclusions also apply to other electron emission processes. An extended Bohm criterion is derived involving the ratio between the two different electron densities at the potential minimum and at the background plasma. The model allows a phase-diagram analysis, which confirms the existence of the non-monotonic potential profiles with a virtual cathode. This analysis shows that the formation of the potential well critically depends on the emitted electron current and on the velocity at the sheath edge of cold ions flowing from the bulk plasma. As a consequence, a threshold value of the governing parameter is required, in accordance to the physical nature of the electron emission process. The latter is a threshold wall temperature in the case of thermionic electrons. Experimental evidence supports our numerical calculations of this threshold temperature. Besides this, the potential well becomes deeper with increasing electron emission, retaining a fraction of the released current which limits the extent of the bulk plasma perturbation. This noninvasive property would explain the reliable measurements of plasma potential by using the floating potential method of emissive probes operating in the so-called strong emission regime.

  10. Beyond the Born-Oppenheimer approximation: a treatment of electronic flux density in electronically adiabatic molecular processes.

    Science.gov (United States)

    Diestler, D J

    2013-06-01

    Intuition suggests that a molecular system in the electronic ground state Φ0 should exhibit an electronic flux density (EFD) in response to the motion of its nuclei. If that state is described by the Born-Oppenheimer approximation (BOA), however, a straightforward calculation of the EFD yields zero, since the electrons are in a stationary state, regardless of the state of the nuclear motion. Here an alternative pathway to a nonzero EFD from a knowledge of only the BOA ground-state wave function is proposed. Via perturbation theory a complete set of approximate vibronic eigenfunctions of the whole Hamiltonian is generated. If the complete non-BOA wave function is expressed in the basis of these vibronic eigenfunctions, the ground-state contribution to the EFD is found to involve a summation over excited states. Evaluation of this sum through the so-called "average excitation energy approximation" produces a nonzero EFD. An explicit formula for the EFD for the prototypical system, namely, oriented H2+ vibrating in the electronic ground state, is derived.

  11. Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions.

    Science.gov (United States)

    Keith, Todd A; Frisch, Michael J

    2011-11-17

    Scalar-relativistic, all-electron density functional theory (DFT) calculations were done for free, neutral atoms of all elements of the periodic table using the universal Gaussian basis set. Each core, closed-subshell contribution to a total atomic electron density distribution was separately fitted to a spherical electron density function: a linear combination of s-type Gaussian functions. The resulting core subshell electron densities are useful for systematically and compactly approximating total core electron densities of atoms in molecules, for any atomic core defined in terms of closed subshells. When used to augment the electron density from a wave function based on a calculation using effective core potentials (ECPs) in the Hamiltonian, the atomic core electron densities are sufficient to restore the otherwise-absent electron density maxima at the nuclear positions and eliminate spurious critical points in the neighborhood of the atom, thus enabling quantum theory of atoms in molecules (QTAIM) analyses to be done in the neighborhoods of atoms for which ECPs were used. Comparison of results from QTAIM analyses with all-electron, relativistic and nonrelativistic molecular wave functions validates the use of the atomic core electron densities for augmenting electron densities from ECP-based wave functions. For an atom in a molecule for which a small-core or medium-core ECPs is used, simply representing the core using a simplistic, tightly localized electron density function is actually sufficient to obtain a correct electron density topology and perform QTAIM analyses to obtain at least semiquantitatively meaningful results, but this is often not true when a large-core ECP is used. Comparison of QTAIM results from augmenting ECP-based molecular wave functions with the realistic atomic core electron densities presented here versus augmenting with the limiting case of tight core densities may be useful for diagnosing the reliability of large-core ECP models in

  12. Phonon structures in the electronic density of states of graphene in magnetic field

    Science.gov (United States)

    Pound, Adam; Carbotte, J. P.; Nicol, E. J.

    2011-06-01

    Unlike in ordinary metals, in graphene, phonon structure can be seen in the quasiparticle electronic density of states, because the latter varies on the scale of the phonon energy. In a magnetic field, quantization into Landau levels creates even more significant variations. We calculate the density of states incorporating electron-phonon coupling in this case and find that the coupling has pronounced new effects: shifting and broadening of Landau levels, creation of new peaks, and splitting of any Landau levels falling near one of the new peaks. Comparing our calculations with a recent experiment, we find evidence for a phonon with energy similar to but somewhat greater than the optical E2g mode and a coupling corresponding to a mass enhancement parameter λsime0.07.

  13. Deducing fast electron density changes in randomly orientated uncrystallized biomolecules in a pump–probe experiment

    Science.gov (United States)

    Pande, K.; Schwander, P.; Schmidt, M.; Saldin, D. K.

    2014-01-01

    We propose a method for deducing time-resolved structural changes in uncrystallized biomolecules in solution. The method relies on measuring the angular correlations of the intensities, when averaged over a large number of diffraction patterns from randomly oriented biomolecules in solution in a liquid solvent. The experiment is somewhat like a pump–probe version of an experiment on small angle X-ray scattering, except that the data expected by the algorithm are not just the radial variation of the averaged intensities. The differences of these correlation functions as measured from a photoexcited and dark structure enable the direct calculation of the difference electron density with a knowledge of only the dark structure. We exploit a linear relation we derive between the difference in these correlation functions and the difference electron density, applicable for small structural changes. PMID:24914159

  14. Deducing fast electron density changes in randomly orientated uncrystallized biomolecules in a pump-probe experiment.

    Science.gov (United States)

    Pande, K; Schwander, P; Schmidt, M; Saldin, D K

    2014-07-17

    We propose a method for deducing time-resolved structural changes in uncrystallized biomolecules in solution. The method relies on measuring the angular correlations of the intensities, when averaged over a large number of diffraction patterns from randomly oriented biomolecules in solution in a liquid solvent. The experiment is somewhat like a pump-probe version of an experiment on small angle X-ray scattering, except that the data expected by the algorithm are not just the radial variation of the averaged intensities. The differences of these correlation functions as measured from a photoexcited and dark structure enable the direct calculation of the difference electron density with a knowledge of only the dark structure. We exploit a linear relation we derive between the difference in these correlation functions and the difference electron density, applicable for small structural changes.

  15. Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

    CERN Document Server

    Vanfleteren, Diederik; Bultinck, Patrick; Ayers, Paul W; Waroquier, Michel; 10.1063/1.3521493

    2011-01-01

    A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

  16. Electron density profile measurements from hydrogen line intensity ratio method in Versatile Experiment Spherical Torus

    Science.gov (United States)

    Kim, YooSung; Shi, Yue-Jiang; Yang, Jeong-hun; Kim, SeongCheol; Kim, Young-Gi; Dang, Jeong-Jeung; Yang, Seongmoo; Jo, Jungmin; Oh, Soo-Ghee; Chung, Kyoung-Jae; Hwang, Y. S.

    2016-11-01

    Electron density profiles of versatile experiment spherical torus plasmas are measured by using a hydrogen line intensity ratio method. A fast-frame visible camera with appropriate bandpass filters is used to detect images of Balmer line intensities. The unique optical system makes it possible to take images of Hα and Hβ radiation simultaneously, with only one camera. The frame rate is 1000 fps and the spatial resolution of the system is about 0.5 cm. One-dimensional local emissivity profiles have been obtained from the toroidal line of sight with viewing dumps. An initial result for the electron density profile is presented and is in reasonable agreement with values measured by a triple Langmuir probe.

  17. Electronic properties and charge density of BeZn1−Te alloys

    Indian Academy of Sciences (India)

    C B Swarnkar; U Paliwal; N N Patel; K B Joshi

    2011-06-01

    Electronic band structure calculations are performed for the BeZn1−Te (0 ≤ ≤ 1 in steps of 0.2) alloys following the empirical pseudopotential method. The alloying effects are modelled through the modified virtual crystal approximation. Throughout the composition, valence band maximum resides at the point. The conduction band minimum, however, shifts from to point of symmetry when = 0.27. The observed crossover from direct to indirect bandgap is well in accordance with the experimental observations. Effect of alloying on the density of states is also discussed. The charge density distribution along a few major planes is computed and discussed. The electronic band structure related parameters like bandwidths, bandgaps and ionicity are reported and compared with experimental data wherever available. We also give estimates of cohesive energy and bulk modulus for the alloys.

  18. Density functional study of $\\rm{AgScO_2}$: Electronic and optical properties

    Indian Academy of Sciences (India)

    K C BHAMU; JAGRATI SAHARIYA; RISHI VYAS; K R PRIOLKAR

    2017-07-01

    This paper focusses on the electronic and optical properties of scandium-based silver delafossite $\\rm{(AgScO_2)}$ semiconductor. The density functional theory (DFT) in the framework of full potential linearized augmented plane wave (FP-LAPW) scheme has been used for the present calculations with local densityapproximation (LDA) and generalized gradient approximation (GGA). Electronic properties deal with energy bands and density of states (DOSs), while optical properties describe refractive index and absorption coefficient.The energy bands are interpreted in terms of DOSs. The computed value of band gap is in agreement with that reported in the literature. Our results predict $\\rm{AgScO_2}$ as indirect band-gap semiconductor. Our calculated value of the refractive index in zero frequency limits is 2.42. The absorption coefficient predicts the applicability of $\\rm{AgScO_2}$ in solar cells and flat panel liquid crystal display as a transparent top window layer.

  19. Density functional Studies of structural, electronic and vibrational properties of palladium oxide

    Science.gov (United States)

    Kansara, Shivam; Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh

    2016-11-01

    In the present paper, structural properties, electronic properties, phonon dispersion curve and Raman spectra at different pressure of the tetragonal palladium oxide (PdO) using density functional theory are discussed. The electronic band structure and density of states (DOS) show the poor metallic behavior of the system but through the hybrid potential calculation show 0.71 eV band gap. The phonon dispersion curve and Raman spectra confirm the stability of the structure while Raman peaks are slightly shifted toward higher frequency due to the applied pressure. Phonon calculations indicate that the PdO structure is stable up to 10 GPa and slightly unstable at 15 GPa pressure. There is no change of the crystallinity with applied pressure which is observed from the intensities of Raman active mode. Palladium oxides are mainly used as a catalysts for catalytic hydrogenation in organic synthesis.

  20. MeV femtosecond electron pulses from direct-field acceleration in low density atomic gases

    CERN Document Server

    Varin, Charles; Hogan-Lamarre, Pascal; Fennel, Thomas; Piché, Michel; Brabec, Thomas

    2015-01-01

    Using three-dimensional particle-in-cell simulations, we show that few-MeV electrons can be produced by focusing tightly few-cycle radially-polarized laser pulses in a low-density atomic gas. In particular, it is observed that for the few-TW laser power needed to reach relativistic electron energies, longitudinal attosecond microbunching occurs naturally, resulting in femtosecond structures with high-contrast attosecond density modulations. The three-dimensional particle-in-cell simulations show that in the relativistic regime the leading pulse of these attosecond substructures survives to propagation over extended distances, suggesting that it could be delivered to a distant target, with the help of a properly designed transport beamline.

  1. Simultaneous streak and frame interferometry for electron density measurements of laser produced plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Quevedo, H. J., E-mail: hjquevedo@utexas.edu; McCormick, M.; Wisher, M.; Bengtson, Roger D.; Ditmire, T. [Center for High Energy Density Science, Department of Physics, University of Texas at Austin, Austin, Texas 78712 (United States)

    2016-01-15

    A system of two collinear probe beams with different wavelengths and pulse durations was used to capture simultaneously snapshot interferograms and streaked interferograms of laser produced plasmas. The snapshots measured the two dimensional, path-integrated, electron density on a charge-coupled device while the radial temporal evolution of a one dimensional plasma slice was recorded by a streak camera. This dual-probe combination allowed us to select plasmas that were uniform and axisymmetric along the laser direction suitable for retrieving the continuous evolution of the radial electron density of homogeneous plasmas. Demonstration of this double probe system was done by measuring rapidly evolving plasmas on time scales less than 1 ns produced by the interaction of femtosecond, high intensity, laser pulses with argon gas clusters. Experiments aimed at studying homogeneous plasmas from high intensity laser-gas or laser-cluster interaction could benefit from the use of this probing scheme.

  2. Simultaneous streak and frame interferometry for electron density measurements of laser produced plasmas

    Science.gov (United States)

    Quevedo, H. J.; McCormick, M.; Wisher, M.; Bengtson, Roger D.; Ditmire, T.

    2016-01-01

    A system of two collinear probe beams with different wavelengths and pulse durations was used to capture simultaneously snapshot interferograms and streaked interferograms of laser produced plasmas. The snapshots measured the two dimensional, path-integrated, electron density on a charge-coupled device while the radial temporal evolution of a one dimensional plasma slice was recorded by a streak camera. This dual-probe combination allowed us to select plasmas that were uniform and axisymmetric along the laser direction suitable for retrieving the continuous evolution of the radial electron density of homogeneous plasmas. Demonstration of this double probe system was done by measuring rapidly evolving plasmas on time scales less than 1 ns produced by the interaction of femtosecond, high intensity, laser pulses with argon gas clusters. Experiments aimed at studying homogeneous plasmas from high intensity laser-gas or laser-cluster interaction could benefit from the use of this probing scheme.

  3. Assessment of the effect of oral corticosteroids on bone mineral density in systemic lupus erythematosus: a preliminary study with dual energy x ray absorptiometry.

    OpenAIRE

    1990-01-01

    Dual energy x ray absorptiometry and a wide range of blood and urine tests were used to assess the propensity of patients with systemic lupus erythematosus to develop an impairment of bone mineral density. Surprisingly, in this preliminary study no significant differences in bone mineral density were found when patients taking 10 mg or more of prednisolone for six months or longer were compared with those who had never taken prednisolone.

  4. Assessment of the effect of oral corticosteroids on bone mineral density in systemic lupus erythematosus: a preliminary study with dual energy x ray absorptiometry.

    Science.gov (United States)

    Dhillon, V B; Davies, M C; Hall, M L; Round, J M; Ell, P J; Jacobs, H S; Snaith, M L; Isenberg, D A

    1990-08-01

    Dual energy x ray absorptiometry and a wide range of blood and urine tests were used to assess the propensity of patients with systemic lupus erythematosus to develop an impairment of bone mineral density. Surprisingly, in this preliminary study no significant differences in bone mineral density were found when patients taking 10 mg or more of prednisolone for six months or longer were compared with those who had never taken prednisolone.

  5. Boundary location of Mars nightside ionospheric plasma in term of the electron density

    Science.gov (United States)

    Morooka, Michiko W.; Andersson, Laila; Ergun, Bob; Fowler, Christopher; Woodson, Adam; Weber, Tristan; Delory, Greg; Andrews, David; Edberg, Niklas; Eriksson, Anders; Michell, David; Connerney, Jack; Gruesbeck, Jacob; Halekas, Jasper

    2015-11-01

    Photo-ionized Mars atmosphere is forming an ionosphere and shielding the solar wind with creating barriers of bow shock. Inside the bow shock ionospheric plasma interact with solar wind plasma and result different boundaries. A question is how far the ionospheric plasma can stand off the solar wind.On the dayside, in-situ data set from Mars magnetosphere missions often observed the sharp gradient of the thermal plasma flux and ion composition change as well as the drop off of the magnetic fluctuation simultaneously as a outer boundary of the ionospheric plasma and an obstacle to the solar wind. Several models have constructed the shape of the boundary based on the statistical observations [e.g., Trotignon et al., 2006; Edberg et al., 2008].On the nightside, plasma instrument onboard Phobos 2 observed the particles and magnetic field characteristics similar to the dayside. However, the number of data is still too few to understand the general location of boundaries. We will present the characteristics of the nightside magnetospheric boundary region in term of the electron density. MAVEN Langmuir probe measurement (LPW) can estimate the electron density using the spacecraft environment. As MAVEN pass from the bow shock and sheath region into the magnetosphere the electron density often show a sharp gradient (the density jumps two orders of magnitudes in a few seconds). Comparing this to the data from particle instrument, the sharp electron density gradient was often associated with the transition of the characteristic energy of ions.Several hundreds of boundaries crossing by MAVEN allow us to investigate the statistical view of the boundary. We searched for a large electron density gradient as an indicator of the plasma boundary to identify the location of the ionospheric/solar wind plasma boundary. The results show that the many of the nightside boundaries locates close to the tail region of Mars forming elliptical shape of boundary. We will provide the empirical

  6. Geometrically necessary dislocation densities in olivine obtained using high-angular resolution electron backscatter diffraction.

    Science.gov (United States)

    Wallis, David; Hansen, Lars N; Ben Britton, T; Wilkinson, Angus J

    2016-09-01

    Dislocations in geological minerals are fundamental to the creep processes that control large-scale geodynamic phenomena. However, techniques to quantify their densities, distributions, and types over critical subgrain to polycrystal length scales are limited. The recent advent of high-angular resolution electron backscatter diffraction (HR-EBSD), based on diffraction pattern cross-correlation, offers a powerful new approach that has been utilised to analyse dislocation densities in the materials sciences. In particular, HR-EBSD yields significantly better angular resolution (olivine, the dominant mineral in Earth's upper mantle by testing (1) different inversion methods for estimating geometrically necessary dislocation (GND) densities, (2) the sensitivity of the method under a range of data acquisition settings, and (3) the ability of the technique to resolve a variety of olivine dislocation structures. The relatively low crystal symmetry (orthorhombic) and few slip systems in olivine result in well constrained GND density estimates. The GND density noise floor is inversely proportional to map step size, such that datasets can be optimised for analysing either short wavelength, high density structures (e.g. subgrain boundaries) or long wavelength, low amplitude orientation gradients. Comparison to conventional images of decorated dislocations demonstrates that HR-EBSD can characterise the dislocation distribution and reveal additional structure not captured by the decoration technique. HR-EBSD therefore provides a highly effective method for analysing dislocations in olivine and determining their role in accommodating macroscopic deformation.

  7. Density changes in shear bands of a metallic glass determined by correlative analytical transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Rösner, Harald, E-mail: rosner@uni-muenster.de [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Peterlechner, Martin [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Kübel, Christian [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology (INT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), D-76344 Eggenstein-Leopoldshafen (Germany); Schmidt, Vitalij [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Wilde, Gerhard [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Institute of Nanochemistry and Nanobiology, School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China)

    2014-07-01

    Density changes between sheared zones and their surrounding amorphous matrix as a result of plastic deformation in a cold-rolled metallic glass (melt-spun Al{sub 88}Y{sub 7}Fe{sub 5}) were determined using high-angle annular dark-field (HAADF) detector intensities supplemented by electron-energy loss spectroscopy (EELS), energy-dispersive X-ray (EDX) and nano-beam diffraction analyses. Sheared zones or shear bands were observed as regions of bright or dark contrast arising from a higher or lower density relative to the matrix. Moreover, abrupt contrast changes from bright to dark and vice versa were found within individual shear bands. We associate the decrease in density mainly with an enhanced free volume in the shear bands and the increase in density with concomitant changes of the mass. This interpretation is further supported by changes in the zero loss and Plasmon signal originating from such sites. The limits of this new approach are discussed. - Highlights: • We describe a novel approach for measuring densities in shear bands of metallic glasses. • The linear relation of the dark-field intensity I/I{sub 0} and the mass thickness ρt was used. • Individual shear bands showed abrupt contrast changes from bright to dark and vice versa. • Density changes ranging from about −10% to +6% were found for such shear bands. • Mixtures of amorphous/medium range ordered domains were found within the shear bands.

  8. Plasmaspheric electron densities: the importance in modelling radiation belts and in SSA operation

    Science.gov (United States)

    Lichtenberger, János; Jorgensen, Anders; Koronczay, Dávid; Ferencz, Csaba; Hamar, Dániel; Steinbach, Péter; Clilverd, Mark; Rodger, Craig; Juhász, Lilla; Sannikov, Dmitry; Cherneva, Nina

    2016-04-01

    The Automatic Whistler Detector and Analyzer Network (AWDANet, Lichtenberger et al., J. Geophys. Res., 113, 2008, A12201, doi:10.1029/2008JA013467) is able to detect and analyze whistlers in quasi-realtime and can provide equatorial electron density data. The plasmaspheric electron densities are key parameters for plasmasphere models in Space Weather related investigations, particularly in modeling charged particle accelerations and losses in Radiation Belts. The global AWDANet detects millions of whistlers in a year. The network operates since early 2002 with automatic whistler detector capability and it has been recently completed with automatic analyzer capability in PLASMON (http://plasmon.elte.hu, Lichtenberger et al., Space Weather Space Clim. 3 2013, A23 DOI: 10.1051/swsc/2013045.) Eu FP7-Space project. It is based on a recently developed whistler inversion model (Lichtenberger, J. J. Geophys. Res., 114, 2009, A07222, doi:10.1029/2008JA013799), that opened the way for an automated process of whistler analysis, not only for single whistler events but for complex analysis of multiple-path propagation whistler groups. The network operates in quasi real-time mode since mid-2014, fifteen stations provide equatorial electron densities that are used as inputs for a data assimilative plasmasphere model but they can also be used directly in space weather research and models. We have started to process the archive data collected by AWDANet stations since 2002 and in this paper we present the results of quasi-real-time and off-line runs processing whistlers from quiet and disturb periods. The equatorial electron densities obtained by whistler inversion are fed into the assimilative model of the plasmasphere providing a global view of the region for processed the periods

  9. Classical Electron Model with Negative Energy Density in Einstein-Cartan Theory of Gravitation

    CERN Document Server

    Ray, S; Ray, Saibal; Bhadra, Sumana

    2002-01-01

    Experimental result regarding the maximum limit of the radius of the electron \\sim 10^{-16} cm and a few of the theoretical works suggest that the gravitational mass which is a priori a positive quantity in Newtonian mechanics may become negative in general theory of relativity. It is argued that such a negative gravitational mass and hence negative energy density also can be obtained with a better physical interpretation in the framework of Einstein-Cartan theory.

  10. An Improved Model for Operational Specification of the Electron Density Structure up to Geosynchronous Heights

    Science.gov (United States)

    2010-07-01

    tracking of spacecraft as part of space surveillance programmes; the use of space-based synthetic aperture radars (SAR) to carry out remote sensing of...Profiler (TSMP) and the TSMP-assisted Digisonde (TaD) model b) To validate the results using ISR and topside electron density profiles, GNSS TEC and...derived from ground-based GNSS receivers ............................ 20  2.3 Comparison with data from Malvern ISR

  11. On valence electron density, energy dissipation and plasticity of bulk metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Pang, J.J.; Tan, M.J. [School of Mechanical and Aerospace Engineering, Nanyang Technological University, 639798 Singapore (Singapore); Liew, K.M., E-mail: kmliew@cityu.edu.hk [Department of Civil and Architectural Engineering, City University of Hong Kong, Kowloon (Hong Kong)

    2013-11-15

    Highlights: ► Relationship between valence electron density and plasticity of metallic glasses. ► Poisson's ratio increases as electron density decreases. ► Energy dissipation proposed to understand plasticity. ► Low electron density indicates small activation energy. -- Abstract: In conventional crystalline alloys, valence electron density (VED) is one of the most significant factors in determining their phase stability and mechanical properties. Extending the concept to metallic glasses (MGs), it is found, not totally surprisingly, that their mechanical properties are VED-dependent as in crystalline alloys. Interestingly, the whole VED region can be separated into two zones: Zone 1 consists of Mg-, Ca-, and RE-based (RE for rare earth) alloys; Zone 2 consists of the rest of MGs. In either zone, for each type of MGs, Poisson's ratio generally decreases as VED increases. From the energy dissipation viewpoint proposed recently, the amorphous plasticity is closely related to the activation energy for the operation of shear-transformation-zones (STZs). Smaller STZ activation energy suggests higher ductility because STZs with lower activation energy are able to convert deformation work more efficiently into configurational energy rather than heat, which yields mechanical softening and advances the growth of shear bands (SBs). Following this model, it is revealed that the activation energies for STZ operation and crystallization are certainly proportional to VED. Thus, it is understood that, in Zone 2, MGs have a smaller VED and hence lower activation energies which are favorable for ductility and Poisson's ratio. In Zone 1, MGs have the lowest VED but apparent brittleness because either of low glass transition temperature and poor resistance to oxidation or of a large fraction of covalent bonds.

  12. Local and global properties of eigenfunctions and one-electron densities of Coulombic Schrödinger operators

    DEFF Research Database (Denmark)

    Fournais, Søren; Hoffmann-Ostenhof, Maria; Hoffmann-Ostenhof, Thomas

    2008-01-01

    We review recent results by the authors on the regularity of molecular eigenfunctions ψ and their corresponding one-electron densities ρ, as well as of the spherically averaged one-electron atomic density ρ. Furthermore, we prove an exponentially decreasing lower bound for ρ in the case when the ...

  13. Exploring the electron density in plasma induced by EUV radiation: II. Numerical studies in argon and hydrogen

    NARCIS (Netherlands)

    Astakhov, D. I.; Goedheer, W. J.; Lee, C. J.; Ivanov, V. V.; Krivtsun, V. M.; Koshelev, K. N.; Lopaev, D. V.; van der Horst, R. M.; Beckers, J.; Osorio, E. A.; Bijkerk, F.

    2016-01-01

    We used numerical modeling to study the evolution of EUV-induced plasmas in argon and hydrogen. The results of simulations were compared to the electron densities measured by microwave cavity resonance spectroscopy. It was found that the measured electron densities can be used to derive the integral

  14. Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.

    Science.gov (United States)

    Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

    2016-10-18

    The equivalence of the molecular graphs emerging from the comparative analysis of the optimized and the promolecule electron densities in two hundred and twenty five unsubstituted hydrocarbons was recently demonstrated [Keyvani et al. Chem. Eur. J. 2016, 22, 5003]. Thus, the molecular graph of an optimized molecular electron density is not shaped by the formation of the C-H and C-C bonds. In the present study, to trace the fingerprint of the C-H and C-C bonds in the electron densities of the same set of hydrocarbons, the amount of electron density and its Laplacian at the (3, -1) critical points associated with these bonds are derived from both optimized and promolecule densities, and compared in a newly proposed comparative analysis. The analysis not only conforms to the qualitative picture of the electron density build up between two atoms upon formation of a bond in between, but also quantifies the resulting accumulation of the electron density at the (3, -1) critical points. The comparative analysis also reveals a unified mode of density accumulation in the case of 2318 studied C-H bonds, but various modes of density accumulation are observed in the case of 1509 studied C-C bonds and they are classified into four groups. The four emerging groups do not always conform to the traditional classification based on the bond orders. Furthermore, four C-C bonds described as exotic bonds in previous studies, for example the inverted C-C bond in 1,1,1-propellane, are naturally distinguished from the analysis.

  15. Pathways of F region thermospheric mass density enhancement via soft electron precipitation

    Science.gov (United States)

    Zhang, B.; Varney, R. H.; Lotko, W.; Brambles, O. J.; Wang, W.; Lei, J.; Wiltberger, M.; Lyon, J. G.

    2015-07-01

    The efficiencies of pathways of thermospheric heating via soft electron precipitation in the dayside cusp region are investigated using the coupled magnetosphere-ionosphere-thermosphere model (CMIT). Event-based data-model comparisons show that the CMIT model is capable of reproducing the thermospheric mass density variations measured by the CHAMP satellite during both quite and active periods. During the 24 August 2005 storm event (Kp = 6-) while intense Joule heating rate occurs in the polar cusp region, including soft electron precipitation is important for accurately modeling the F region thermospheric mass density distribution near the cusp region. During the 27 July 2007 event (Kp = 2-) while little Joule heating rate occurs in the polar cusp region, the controlled CMIT simulations suggest that the direct pathway through the energy exchange between soft electrons and thermospheric neutrals is the dominant process during this event, which only has a small effect on the neutral temperature and mass density at 400 km altitude. Comparisons between the two case studies show that the indirect pathway via increasing the F region Joule heating rate is a dominant process during the 24 August 2005 storm event, which is much more efficient than the direct heating process.

  16. Quantitative imaging of electron density and effective atomic number using phase contrast CT

    Energy Technology Data Exchange (ETDEWEB)

    Qi Zhihua; Zambelli, Joseph; Bevins, Nicholas; Chen Guanghong, E-mail: gchen7@wisc.ed [Department of Medical Physics, University of Wisconsin-Madison, WI 53705 (United States)

    2010-05-07

    Compared to single energy CT, which only provides information for x-ray linear attenuation coefficients, dual-energy CT is able to obtain both the electron density and effective atomic number for different materials in a quantitative way. In this study, as an alternative to dual-energy CT, a novel quantitative imaging method based on phase contrast CT is presented. Rather than requiring two projection data sets with different x-ray energy spectra, diffraction-grating-based phase contrast CT is capable of reconstructing images of both linear attenuation and refractive index decrement from the same projection data using a single x-ray energy spectra. From the two images, quantitative information of both the electron density and effective atomic number can be extracted. Two physical phantoms were constructed and used to validate the presented method. Experimental results demonstrate that (1) electron density can be accurately determined from refractive index decrement through a linear relationship, and (2) the effective atomic number can be explicitly derived from the ratio of the linear attenuation to refractive index decrement using a power function plus a constant. The presented method will provide insight into the technique of material separation and find its use in medical and industrial applications.

  17. Quantitative imaging of electron density and effective atomic number using phase contrast CT

    Science.gov (United States)

    Qi, Zhihua; Zambelli, Joseph; Bevins, Nicholas; Chen, Guang-Hong

    2010-05-01

    Compared to single energy CT, which only provides information for x-ray linear attenuation coefficients, dual-energy CT is able to obtain both the electron density and effective atomic number for different materials in a quantitative way. In this study, as an alternative to dual-energy CT, a novel quantitative imaging method based on phase contrast CT is presented. Rather than requiring two projection data sets with different x-ray energy spectra, diffraction-grating-based phase contrast CT is capable of reconstructing images of both linear attenuation and refractive index decrement from the same projection data using a single x-ray energy spectra. From the two images, quantitative information of both the electron density and effective atomic number can be extracted. Two physical phantoms were constructed and used to validate the presented method. Experimental results demonstrate that (1) electron density can be accurately determined from refractive index decrement through a linear relationship, and (2) the effective atomic number can be explicitly derived from the ratio of the linear attenuation to refractive index decrement using a power function plus a constant. The presented method will provide insight into the technique of material separation and find its use in medical and industrial applications.

  18. Evidence of water molecules--a statistical evaluation of water molecules based on electron density.

    Science.gov (United States)

    Nittinger, Eva; Schneider, Nadine; Lange, Gudrun; Rarey, Matthias

    2015-04-27

    Water molecules play important roles in many biological processes, especially when mediating protein-ligand interactions. Dehydration and the hydrophobic effect are of central importance for estimating binding affinities. Due to the specific geometric characteristics of hydrogen bond functions of water molecules, meaning two acceptor and two donor functions in a tetrahedral arrangement, they have to be modeled accurately. Despite many attempts in the past years, accurate prediction of water molecules-structurally as well as energetically-remains a grand challenge. One reason is certainly the lack of experimental data, since energetic contributions of water molecules can only be measured indirectly. However, on the structural side, the electron density clearly shows the positions of stable water molecules. This information has the potential to improve models on water structure and energy in proteins and protein interfaces. On the basis of a high-resolution subset of the Protein Data Bank, we have conducted an extensive statistical analysis of 2.3 million water molecules, discriminating those water molecules that are well resolved and those without much evidence of electron density. In order to perform this classification, we introduce a new measurement of electron density around an individual atom enabling the automatic quantification of experimental support. On the basis of this measurement, we present an analysis of water molecules with a detailed profile of geometric and structural features. This data, which is freely available, can be applied to not only modeling and validation of new water models in structural biology but also in molecular design.

  19. Microwave techniques for electron density measurements in low pressure RF plasmas

    Science.gov (United States)

    Zheltukhin, Viktor; Gafarov, Ildar; Shemakhin, Alexander

    2016-09-01

    Results of the experimental studying of RF plasma jet at low pressure in the range of 10 - 300 Pa is presented. The electron density distribution both in inductive and in capacitive coupled RF discharges was measured at 1.76 MHz and 13.56 MHz consequently. We used three independent microwave diagnostic techniques such as free space (the ``two-frequency'' and ``on the cut-off signal'') and a resonator. It is found that the electron density in the RF plasma jets is by 1-2 orders of magnitude greater than in the decaying plasma jet, and by 1-2 orders of magnitude less than in the RF plasma torch. Thus the RF plasma jet is similar to the additional discharge between the electrodes or the coil and the vacuum chamber walls. As a consequence, the formation of the positive charge sheath near the specimen placed in plasma stream is observed. It is found that the maximum of ionization degree as well as more uniform electron density distribution across the stream is observed in the range of the gas flow rate Gg = 0 . 06 - 0 . 12 g/s and the discharge power Pd = 0 . 5 - 2 . 5 kW. The work was funded by RFBR, according to the research projects No. 16-31-60081 mol_a_dk.

  20. The COSMOS [OII] Survey: Evolution of Electron Density with Star Formation Rate

    CERN Document Server

    Kaasinen, Melanie; Groves, Brent; Kewley, Lisa; Gupta, Anshu

    2016-01-01

    Star-forming galaxies at $z > 1$ exhibit significantly different properties to local galaxies of equivalent stellar mass. Not only are high-redshift star-forming galaxies characterized by higher star formation rates and gas fractions than their local counterparts, they also appear to host star-forming regions with significantly different physical conditions, including greater electron densities. To understand what physical mechanisms are responsible for the observed evolution of star-forming conditions we have assembled the largest sample of star-forming galaxies at $z\\sim 1.5$ with emission-line measurements of the $\\mathrm{[OII]} \\lambda \\lambda 3726,3729$ doublet. By comparing our $z\\sim 1.5$ sample to local galaxy samples with equivalent distributions of stellar mass, star formation rate and specific star formation rate we investigate the proposed evolution in electron density and its dependence on global properties. We measure an average electron density of $114_{-27}^{+28} \\, \\mathrm {cm}^{-3} $ for our...

  1. [Investigation on the electron density of a micro-plasma jet operated at atmospheric pressure].

    Science.gov (United States)

    Li, Xue-chen; Zhao, Na; Liu, Wei-yuan; Liu, Zhi-qiang

    2010-07-01

    In the present paper, a micro-hollow cathode discharge setup was used to generate micro-plasma jet in flowing mixture of Ar and N2 at atmospheric pressure. The characteristics of the micro-plasma jet were investigated by means of optical method and electrical one. It has been found that breakdown occurs in the gas between the two electrodes when the input power of electric source is increased to a certain value. Plasma appears along the gas flow direction when the mixed gas flows from the aperture of the micro-hollow cathode, and the length of plasma reaches 4 mm. The discharge current is quasi-continuous, and the duration of discharge pulse is about 0.1 micros. Electron density was studied by using Einstein equation and Stark broadening of spectral lines from the emission spectrum respectively. It was found that the results of electron density calculated by the two methods are consistent with the order of 10(15) x cm(-3). It was also found that the electron density is almost independent of power. A qualitative explanation to the phenomenon is given based on the gas discharge theory.

  2. Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional

    Science.gov (United States)

    Ferri, Nicola; Distasio, Robert A., Jr.; Car, Roberto; Tkatchenko, Alexandre; Scheffler, Matthias

    2014-03-01

    The long-range van der Waals (vdW) energy is only a small part of the total energy, hence it is typically assumed to have a minor influence on the electronic properties. Here, we address this question through a fully self-consistent (SC) implementation of the Tkatchenko-Scheffler (TS) density functional. The analysis of TS-vdWSC effects on electron density differences for atomic and molecular dimers reveals quantitative agreement with correlated densities obtained from ``gold standard'' coupled-cluster quantum-chemical calculations. In agreement with previous work, we find a very small overall contribution from self-consistency in the structure and stability of vdW-bound molecular complexes. However, TS-vdWSC (coupled with PBE functional) significantly affects electronic properties of coinage metal (111) surfaces, leading to an increase of up to 0.3 eV in the workfunction in agreement with experiments. Furthermore, vdW interactions visibly influence workfunctions in hybrid organic/metal interfaces, changing Pauli push-back and charge transfer contributions.

  3. Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential

    Energy Technology Data Exchange (ETDEWEB)

    Ahuja, B.L., E-mail: blahuja@yahoo.ik [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Raykar, Veera; Joshi, Ritu [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Tiwari, Shailja [Department of Physics, Govt. Women Engineering College, Ajmer 305001, Rajasthan (India); Talreja, Sonal [Department of Computer Science, M.L. Sukhadia University, Udaipur 313001 (India); Choudhary, Gopal [Department of Physics, Techno India NJR Institute of Technology, Udaipur 313001, Rajasthan (India)

    2015-05-15

    We report Compton profiles of SnS and SnTe at a momentum resolution of 0.34 a.u. using a 20 Ci {sup 137}Cs Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals (LCAO) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify the substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin–orbit interaction within the PBEsol exchange-correlation potential.

  4. Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

    Science.gov (United States)

    Yao, Kun; Parkhill, John

    2016-03-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  5. Determination of the electronic density of states near buried interfaces: Application to Co/Cu multilayers

    DEFF Research Database (Denmark)

    Nilsson, A.; Sthör, J.; Wiell, T.

    1996-01-01

    High-resolution L(3) x-ray absorption and emission spectra of Co and Cu in Co/Cu multilayers are shown to provide unique information on the occupied and unoccupied density of d states near buried interfaces. The d bands of both Co and Cu interfacial layers are shown to be considerably narrowed re...... relative to the bulk metals, and for Cu interface layers the d density of states is found to be enhanced near the Fermi level. The experimental results are confirmed by self-consistent electronic structure calculations.......High-resolution L(3) x-ray absorption and emission spectra of Co and Cu in Co/Cu multilayers are shown to provide unique information on the occupied and unoccupied density of d states near buried interfaces. The d bands of both Co and Cu interfacial layers are shown to be considerably narrowed...

  6. Electron density of states of Fe-based superconductors: Quantum trajectory Monte Carlo method

    Science.gov (United States)

    Kashurnikov, V. A.; Krasavin, A. V.; Zhumagulov, Ya. V.

    2016-03-01

    The spectral and total electron densities of states in two-dimensional FeAs clusters, which simulate iron-based superconductors, have been calculated using the generalized quantum Monte Carlo algorithm within the full two-orbital model. Spectra have been reconstructed by solving the integral equation relating the Matsubara Green's function and spectral density by the method combining the gradient descent and Monte Carlo algorithms. The calculations have been performed for clusters with dimensions up to 10 × 10 FeAs cells. The profiles of the Fermi surface for the entire Brillouin zone have been presented in the quasiparticle approximation. Data for the total density of states near the Fermi level have been obtained. The effect of the interaction parameter, size of the cluster, and temperature on the spectrum of excitations has been studied.

  7. Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

    Science.gov (United States)

    Vyboishchikov, Sergei F

    2016-12-05

    We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be(2+) , and Ne atoms. The variation of the correlation energy with the confinement radius Rc is relatively small for the He, Be(2+) , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small Rc . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing Rc . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small Rc . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  8. A high density two-dimensional electron gas in an oxide heterostructure on Si (001

    Directory of Open Access Journals (Sweden)

    E. N. Jin

    2014-11-01

    Full Text Available We present the growth and characterization of layered heterostructures comprised of LaTiO3 and SrTiO3 epitaxially grown on Si (001. Magnetotransport measurements show that the sheet carrier densities of the heterostructures scale with the number of LaTiO3/SrTiO3 interfaces, consistent with the presence of an interfacial 2-dimensional electron gas (2DEG at each interface. Sheet carrier densities of 8.9 × 1014 cm−2 per interface are observed. Integration of such high density oxide 2DEGs on silicon provides a bridge between the exceptional properties and functionalities of oxide 2DEGs and microelectronic technologies.

  9. Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

    Science.gov (United States)

    Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

    2017-03-01

    The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

  10. Quasi-optical design for systems to diagnose the electron temperature and density fluctuations on EAST

    Science.gov (United States)

    Cao, Qifo; Liu, Yong; Zhao, Hailin; Zhou, Tianfu; Ti, Ang; Hu, Liqun

    2016-11-01

    A system to simultaneously diagnose the electron temperature and density fluctuations is proposed for Experimental Advanced Superconducting Tokamak device. This system includes a common quasi-optical antenna, a correlation electron cyclotron emission (CECE) system that is used to measure the electron temperature fluctuations and a Doppler backscattering (DBS) system that is used to measure the electron density fluctuations. The frequency range of the proposed CECE system is 108-120 GHz, and this corresponds to a radial coverage of normalized radius ((R - R0)/a, R0 = 1850 mm, a = 450 mm) from 0.2 to 0.67 for the plasma operation with a toroidal magnetic field of 2.26 T. This paper focuses on the design of the quasi-optical antenna and aims at optimizing the poloidal resolution for different frequency bands. An optimum result gives the beam radius for the CECE system of 13-15 mm and this corresponds to a wave number range of kθ < 2.4 cm-1. The beam radius is 20-30 mm for V band (50-75 GHz) and 15-20 mm for W band (75-110 GHz).

  11. Visualizing fast electron energy transport into laser-compressed high-density fast-ignition targets

    Science.gov (United States)

    Jarrott, L. C.; Wei, M. S.; McGuffey, C.; Solodov, A. A.; Theobald, W.; Qiao, B.; Stoeckl, C.; Betti, R.; Chen, H.; Delettrez, J.; Döppner, T.; Giraldez, E. M.; Glebov, V. Y.; Habara, H.; Iwawaki, T.; Key, M. H.; Luo, R. W.; Marshall, F. J.; McLean, H. S.; Mileham, C.; Patel, P. K.; Santos, J. J.; Sawada, H.; Stephens, R. B.; Yabuuchi, T.; Beg, F. N.

    2016-05-01

    Recent progress in kilojoule-scale high-intensity lasers has opened up new areas of research in radiography, laboratory astrophysics, high-energy-density physics, and fast-ignition (FI) laser fusion. FI requires efficient heating of pre-compressed high-density fuel by an intense relativistic electron beam produced from laser-matter interaction. Understanding the details of electron beam generation and transport is crucial for FI. Here we report on the first visualization of fast electron spatial energy deposition in a laser-compressed cone-in-shell FI target, facilitated by doping the shell with copper and imaging the K-shell radiation. Multi-scale simulations accompanying the experiments clearly show the location of fast electrons and reveal key parameters affecting energy coupling. The approach provides a more direct way to infer energy coupling and guide experimental designs that significantly improve the laser-to-core coupling to 7%. Our findings lay the groundwork for further improving efficiency, with 15% energy coupling predicted in FI experiments using an existing megajoule-scale laser driver.

  12. Uniform electron gases. III. Low-density gases on three-dimensional spheres

    Energy Technology Data Exchange (ETDEWEB)

    Agboola, Davids; Knol, Anneke L.; Gill, Peter M. W., E-mail: peter.gill@anu.edu.au; Loos, Pierre-François, E-mail: pf.loos@anu.edu.au [Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)

    2015-08-28

    By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGF centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids — the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) — and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrational corrections to the Thomson energy.

  13. Preliminary study for precision dosimetry using electron paramagnetic resonance (EPR) in radiotherapy applications

    Energy Technology Data Exchange (ETDEWEB)

    Shehzadi, N. N.; Kim, I. J.; Yi, C. Y. [Center for Ionizing Radiation, Korea Research for Standards and Science, Daejeon (Korea, Republic of)

    2015-10-15

    EPR (Electron paramagnetic resonance) dosimetry for radiotherapy dose range (1-10 Gy) is still being established.Alanine is an important material for EPR dosimetry because in terms of density and radiation absorption properties, it is water equivalent. High repeatability and high reproducibility of alanine spectrum measurement makes it possible to estimate the irradiation dose accurately. This baseline study has been carried out to establish precision EPR dosimetry in therapeutic photon range. For that purpose, an EPR dosimetry system has been setup and repeatability as well as reproducibility of measurements using alanine dosimeter have been evaluated. Effect of anisotropy of alanine dosimeter in spectrometer cavity has also been observed. EPR dosimetry system is set up at KRISS. It is found that reproducibility of the system at therapeutic photon range is 1.5 % - 6.6 %.

  14. Measurement of solar wind electron density and temperature in the shocked region of Venus and the density and temperature of photoelectrons within the ionosphere of Venus

    Science.gov (United States)

    Knudsen, William C.; Jones, Douglas E.; Peterson, Bryan G.; Knadler, Charles E.

    2016-08-01

    Presented herein are measurements of the solar wind electron number density and temperature near and within the bow shock of Venus. The measurements were made by the Pioneer Venus mission Orbiter Retarding Potential Analyzer operating in its suprathermal electron mode. The measurements are essentially point measurements. The spacecraft travels approximately 0.8 km during the 0.1 s time interval required to record a single I-V curve. The dual measurement of a density and temperature is obtained from one sweep by least squares fitting a mathematical Maxwellian expression to the I-V curve. The distance between successive measurements is approximately 100 km. In many orbits, when the spacecraft is crossing or traveling within the bow shock, the derived densities and temperatures (high density, high temperature (HDHT)) are large, densities of the order of 100 cm-3 and temperatures of the order of several hundred eV. We interpret these HDHT measurements as measurements in regions where the large, directed kinetic energy of the solar wind ions is being degraded into randomized, more thermal-like energy distributions of the electrons and ions through wave-particle interactions. The HDHT values define the electron energy distribution in the limited energy interval 0 to 50 eV. We assume that the underlying electron flux distributions are flat topped like those measured in the Earth's bow shock. We also report densities and temperatures of EUV produced photoelectron energy distributions measured within the ionosphere.

  15. Alkali-metal electron spin density shift induced by a helium nanodroplet

    Science.gov (United States)

    Koch, Markus; Callegari, Carlo; Ernst, Wolfgang E.

    2010-04-01

    Helium (He) nanodroplets provide a cold and virtually unperturbing environment for the study of weakly bound molecules and van der Waals aggregates. High resolution microwave spectroscopy and the detection of electron spin transitions in doped He droplets have recently become possible. Measurements of hyperfine-resolved electron spin resonance in potassium (39K) and rubidium (85Rb) atoms on the surface of He droplets show small line shifts relative to the bare atoms. These shifts were recorded for all 2I + 1 components (I is the nuclear spin) of a transition at high accuracy for He droplets ranging in size from 1000 to 15,000 He atoms. Evaluation of the spectra yields the influence of the He environment on the electron spin density at the alkali-metal nucleus. A semi-empirical model is presented that shows good qualitative agreement with the measured droplet size dependent increase of Fermi contact interaction at the nuclei of dopant K and Rb.

  16. Non-thermal separation of electronic and structural orders in a persisting charge density wave

    CERN Document Server

    Porer, M; Ménard, J -M; Dachraoui, H; Mouchliadis, L; Perakis, I E; Heinzmann, U; Demsar, J; Rossnagel, K; Huber, R

    2016-01-01

    The simultaneous ordering of different degrees of freedom in complex materials undergoing spontaneous symmetry-breaking transitions often involves intricate couplings that have remained elusive in phenomena as wide ranging as stripe formation, unconventional superconductivity or colossal magnetoresistance. Ultrafast optical, x-ray and electron pulses can elucidate the microscopic interplay between these orders by probing the electronic and lattice dynamics separately, but a simultaneous direct observation of multiple orders on the femtosecond scale has been challenging. Here we show that ultrabroadband terahertz pulses can simultaneously trace the ultrafast evolution of coexisting lattice and electronic orders. For the example of a charge-density-wave (CDW) in 1T-TiSe2, we demonstrate that two components of the CDW order parameter - excitonic correlations and a periodic lattice distortion (PLD) - respond very differently to 12-fs optical excitation. Even when the excitonic order of the CDW is quenched, the PL...

  17. Electronic Transport in Monolayer Graphene with Extreme Physical Deformation: ab Initio Density Functional Calculation

    CERN Document Server

    Gao, Haiyuan; Li, Meijiao; Guo, Zhendong; Chen, Hongshen; Jin, Zhonghe; Yu, Bin

    2011-01-01

    Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature radius and bending angle are discussed how they modify the transport properties of the deformed graphene sheet comparing to the corresponding flat ones. The local density of state reveals that energy state modification caused by the physical bending is highly localized. It is observed that the transport properties of bent graphene with a wide range of geometrical configurations are insensitive to the structural deformation in the low-energy transmission spectra, even in the extreme case of bending. The results support that graphene, with its superb electromechanical robustness, could serve as a viable material platform in a spectrum of applications such as photovoltaics, flexible electronics, OLED, and 3D electronic chips.

  18. Time-dependent density-functional theory for open electronic systems

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xiao; WANG RuLin

    2014-01-01

    Time-dependent density-functional theory(TDDFT)has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose number of electrons is not conserved.To tackle these problems,TDDFT needs to be extended to accommodate open systems.This paper provides a comprehensive account of the recent developments of TDDFT for open systems(TDDFT-OS),including both theoretical and practical aspects.The practicality and accuracy of a latest TDDFT-OS method is demonstrated with two numerical examples:the time-dependent electron transport through a series of quasi-one-dimensional atomic chains,and the real-time electronic dynamics on a two-dimensional graphene surface.The advancement of TDDFT-OS may lead to promising applications in various fields of chemistry,including energy conversion and heterogeneous catalysis.

  19. Structural and electronic properties of small silver-sulfur clusters: A density functional study

    Science.gov (United States)

    Li, Yan-Fang; Li, Yang; Li, Ying; Tan, Jia-Jin; Li, Hui-Li

    2016-10-01

    Density functional theory calculations have been performed to systematically investigate the structural and electronic properties of neutral and anionic AgnSm (2≤n+m≤6) clusters. The results show that the ground-state structures of neutral clusters are different from those of anionic clusters. Theoretical electron detachment energies (both vertical and adiabatic) are compared with the experimental measurements to verify the ground states of silver-sulfur clusters obtained in the present study. For both neutral and anionic systems, the highest occupied-lowest unoccupied molecular orbital energy gaps exhibit an odd-even oscillation as a function of the cluster size. In addition, the natural population analysis reveals that the charges transfer from Ag atoms to S atoms in AgnSm clusters, and the extra electron of AgnSm- clusters is mainly localized on the 3p subshells of S atoms.

  20. High density trans-admittance mammography development and preliminary phantom tests

    Directory of Open Access Journals (Sweden)

    Zhao Mingkang

    2012-09-01

    Full Text Available Abstract Background Malignant breast tumor tissue has a significantly different electrical impedance spectrum than surrounding normal tissues. This has led to the development of impedance imaging as a supplementary or alternative method to X-ray mammography for screening and assessment of breast cancers. However low spatial resolution and poor signal to noise ratio has limited the clinical application. Methods In order to improve spatial resolution we developed a trans-admittance mammography (TAM system including an array of 60×60 current sensing electrodes. We adopted a similar setup to X-ray mammography where the breast is situated between two holding plates. The top plate is a large solid metal electrode for applying a sinusoidal voltage over a range of frequencies from 50 Hz to 500 kHz. The bottom plate has 3600 current sensing electrodes that are kept at the ground potential. Currents are generated from the top voltage-applying electrode and spread throughout the breast, entering the TAM system through the array of current sensing electrodes on the bottom plate. The TAM system measures the exit currents through 6 switching modules connected to 600 electrodes each. Each switching module is connected to 12 ammeter channels which are switched sequentially to 50 of the 600 electrodes each measurement time. Each ammeter channel is comprised of a current-to-voltage converter, a gain amplifier, filters, an analog to digital converter, and a digital phase sensitive demodulator. Results We found an average noise level of 38 nA, amplitude stability of less than 0.2%, crosstalk of better than -60 dB and 70 dB signal to noise ratio over all channels and operating frequencies. Images were obtained in time difference and frequency difference modes in a saline phantom. Conclusion We describe the design, construction, and calibration of a high density TAM system in detail. Successful high resolution time and frequency difference images showed regions of

  1. Talbot-Lau x-ray deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments (invited)

    Science.gov (United States)

    Valdivia, M. P.; Stutman, D.; Stoeckl, C.; Mileham, C.; Begishev, I. A.; Theobald, W.; Bromage, J.; Regan, S. P.; Klein, S. R.; Muñoz-Cordovez, G.; Vescovi, M.; Valenzuela-Villaseca, V.; Veloso, F.

    2016-11-01

    Talbot-Lau X-ray deflectometry (TXD) has been developed as an electron density diagnostic for High Energy Density (HED) plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping were demonstrated for 25-29 J, 8-30 ps laser pulses using copper foil targets. Moiré pattern formation and grating survival were also observed using a copper x-pinch driven at 400 kA, ˜1 kA/ns. These results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

  2. Talbot-Lau x-ray deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments (invited)

    Energy Technology Data Exchange (ETDEWEB)

    Valdivia, M. P., E-mail: mpvaldivia@pha.jhu.edu; Stutman, D. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Stoeckl, C.; Mileham, C.; Begishev, I. A.; Theobald, W.; Bromage, J.; Regan, S. P. [Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623 (United States); Klein, S. R. [Center for Laser Experimental Astrophysical Research, University of Michigan, Ann Arbor, Michigan 48105 (United States); Muñoz-Cordovez, G.; Vescovi, M.; Valenzuela-Villaseca, V.; Veloso, F. [Instituto de Física, Pontificia Universidad Católica de Chile, Macul, Santiago (Chile)

    2016-11-15

    Talbot-Lau X-ray deflectometry (TXD) has been developed as an electron density diagnostic for High Energy Density (HED) plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping were demonstrated for 25–29 J, 8–30 ps laser pulses using copper foil targets. Moiré pattern formation and grating survival were also observed using a copper x-pinch driven at 400 kA, ∼1 kA/ns. These results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

  3. Development and Miniaturization of RF based probes for Electron Density Measurements

    Science.gov (United States)

    Nakamura, Keiji

    2016-09-01

    To make a diagnostics on plasmas for materials processing plasmas accompanying with deposition of non-conducting films in etching and/or CVD processes, curling probe (CP) with a spiral slot antenna has been recently developed as a compact diagnostic tool which enables the local electron density measurement. The electron density is obtained from a shift of the probe resonance frequency in discharge ON and OFF monitored by a network analyzer (NWA). A conventional CP has a diameter larger than 15 mm typically, because a slot length of the CP is as long as several tens millimeters for its resonance frequency less than several GHz. Further miniaturization of the CP was required to expand applicable range to various plasma sources like a narrow-gap parallel plate discharge. We tried miniaturization of the CP down to less than 3 mm in the probe diameter by fabricating narrow spiral slot antenna, and experimentally and numerically the miniaturized probe was investigated how much influence the slot width has on probe resonance characteristics and electron density measurements. In the case of the conventional CP made of stainless steel, 0.3-mm-wide normal slot antenna, the resonance spectra was clearly observed regardless of antenna materials of copper or stainless steel (SS). However, when the slot width was reduced down to 0.03 mm, the slot resonance was strongly dependent on the antenna materials. Namely the resonance peak was almost vanished for the SS antenna, whereas clearly appeared for the copper antenna. In general, the narrower the slot is, the higher attenuation factor the slot has for electromagnetic wave propagating along the slot. In such an attenuated transmission line of the narrow slot, high electric conductivity of the antenna seems preferable for the slot resonance. Furthermore, the miniaturized CP with the copper antenna was also introduced into low pressure (< 1Pa) Ar plasma. The resonance frequency was confirmed to changes sensitively with electron

  4. The study of dynamics of electrons in the presence of large current densities; Etude de la dynamique des electrons en presence de fortes densites de courant

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, G

    2007-11-15

    The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and

  5. Plasma Density Tapering for Laser Wakefield Acceleration of Electrons and Protons

    Science.gov (United States)

    Ting, A.; Gordon, D.; Helle, M.; Kaganovich, D.; Sprangle, P.; Hafizi, B.

    2010-11-01

    Extended acceleration in a Laser Wakefield Accelerator can be achieved by tailoring the phase velocity of the accelerating plasma wave, either through profiling of the density of the plasma or direct manipulation of the phase velocity. Laser wakefield acceleration has also reached a maturity that proton acceleration by wakefield could be entertained provided we begin with protons that are substantially relativistic, ˜1 GeV. Several plasma density tapering schemes are discussed. The first scheme is called "bucket jumping" where the plasma density is abruptly returned to the original density after a conventional tapering to move the accelerating particles to a neighboring wakefield period (bucket). The second scheme is designed to specifically accelerate low energy protons by generating a nonlinear wakefield in a plasma region with close to critical density. The third scheme creates a periodic variation in the phase velocity by beating two intense laser beams with laser frequency difference equal to the plasma frequency. Discussions and case examples with simulations are presented where substantial acceleration of electrons or protons could be obtained.

  6. Electronic and vibrational properties of graphene monolayers with iron adatoms: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Dimakis, Nicholas, E-mail: dimakis@utpa.edu [Department of Physics and Geology, University of Texas-Pan American, Edinburg, TX (United States); Navarro, Nestor E. [Department of Chemistry, University of Texas-Pan American, Edinburg, TX (United States); Velazquez, Julian; Salgado, Andres [Department of Physics and Geology, University of Texas-Pan American, Edinburg, TX (United States)

    2015-04-15

    Highlights: • Periodic density functional calculations were performed on graphene monolayers with and without an iron adatom. • Densities of states, charge transfers, and overlap populations were used to elucidate the effects of weak iron adsorption on graphene compared to CO adsorption on Pt. • Infrared intensities and normal mode analysis verify weak iron adsorption on graphene by studying the shift in prominent vibrational modes and changes in lattice dynamics. - Abstract: Periodic density functional calculations on graphene monolayers with and without an iron adatom have been used to elucidate iron-graphene adsorption and its effects on graphene electronic and vibrational properties. Density-of-states calculations and charge density contour plots reveal charge transfer from the iron s orbitals to the d orbitals, in agreement with past reports. Adsorbed iron atoms covalently bind to the graphene substrate, verified by the strong hybridization of iron d-states with the graphene bands in the energy region just below the Fermi level. This adsorption is weak and compared to the well-analyzed CO adsorption on Pt: It is indicated by its small adsorption energy and the minimal change of the substrate geometry due to the presence of the iron adatoms. Graphene vibrational spectra are analyzed though a systematic variation of the graphene supercell size. The shifts of graphene most prominent infrared active vibrational modes due to iron adsorption are explored using normal mode eigenvectors.

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

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dan; Liang, Chunjun, E-mail: chjliang@bjtu.edu.cn, E-mail: zhqhe@bjtu.edu.cn; Zhang, Huimin; You, Fangtian; He, Zhiqun, E-mail: chjliang@bjtu.edu.cn, E-mail: zhqhe@bjtu.edu.cn [Key Laboratory of Luminescence and Optical Information, Ministry of Education, School of Science, Beijing Jiaotong University, Beijing 100044 (China); Zhang, Chunxiu [Information Recording Materials Lab, Beijing Institute of Graphic Communication, Beijing 102600 (China)

    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.

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

    Science.gov (United States)

    Li, Dan; Liang, Chunjun; Zhang, Huimin; Zhang, Chunxiu; You, Fangtian; He, Zhiqun

    2015-02-01

    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 orientation as an example, I1, one of the halogen atoms, differs from the other iodine atoms (I2 and I3) 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 I1 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 I1 atom, leading to more localized charge density around the I1 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.

  9. Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions

    Energy Technology Data Exchange (ETDEWEB)

    Lobayan, Rosana M., E-mail: rmlb@exa.unne.edu.ar [Departamento de Física, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional del Nordeste, 3400, Corrientes (Argentina); Bochicchio, Roberto C., E-mail: rboc@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, and IFIBA, CONICET, Ciudad Universitaria, 1428, Buenos Aires (Argentina)

    2014-05-07

    Two-electron three-center bonding interactions in organic ions like methonium (CH{sub 5}{sup +}), ethonium (C{sub 2}H{sub 7}{sup +}), and protonated alkanes n−C{sub 4}H{sub 11}{sup +} isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.

  10. Preliminary diagnosis of areal density in the deuterium fuel capsule by proton measurement at SG-III facility

    Science.gov (United States)

    Zhang, Xing; Luo, Xing; Zheng, Jianhua; Chen, Zhongjing; Yan, Ji; Pu, Yudong; Jiang, Wei; Huang, Tianxuan; Yang, Zhenghua; Yang, Pin; Tang, Qi; Song, Zifeng; Jiang, Shao'en; Liu, Shenye; Yang, Jiamin; Wang, Feng

    2017-05-01

    Areal density (ρR) is one of the crucial parameters in the inertial confinement fusion. Measurement of the fusion products is a more feasible method to diagnose ρR than other methods, such as X-ray. In the capsules filled with D2 fuel or D-3He fuel, proton is an ideal probe to diagnose the implosion ρR in different emission times and directions by measurements of the proton yields and spectra. By D-D reaction protons and D-3He reaction protons, the diagnostics of the total and fuel ρR, ρR evolution, implosion asymmetry and mix effect have been demonstrated at OMEGA and NIF facilities. Also some advanced proton diagnostics instruments are developed with a high level capability. Preliminary diagnosis of ρR in the deuterium involved fuel capsules by measurement of protons at SG-III facility was implemented. A fusion product emission and transport code by Monte-Carlo method was developed. The primary and secondary protons emission and transport in the fuel and shell plasmas were able to be simulated. The relations of the proton energy loss and the secondary proton yields with the areal density were inspected. Several proton spectrometers have been built up at SG-III facility, such as a step ranged filter (SRF) proton spectrometer and a wedged range filter (WRF) proton spectrometer. Some proton response simulation codes and the codes for proton spectra reconstruction were also developed. The demonstrations of ρR diagnostics at SG-III facility by D-D reaction and D-3He reaction proton spectra measurements are presented.

  11. A revised electronic Hessian for approximate time-dependent density functional theory.

    Science.gov (United States)

    Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen

    2008-11-14

    Time-dependent density functional theory (TD-DFT) at the generalized gradient level of approximation (GGA) has shown systematic errors in the calculated excitation energies. This is especially the case for energies representing electron transitions between two separated regions of space or between orbitals of different spatial extents. It will be shown that these limitations can be attributed to the electronic ground state Hessian G(GGA). Specifically, we shall demonstrate that the Hessian G(GGA) can be used to describe changes in energy due to small perturbations of the electron density (Deltarho), but it should not be applied to one-electron excitations involving the density rearrangement (Deltarho) of a full electron charge. This is in contrast to Hartree-Fock theory where G(HF) has a trust region that is accurate for both small perturbations and one-electron excitations. The large trust radius of G(HF) can be traced back to the complete cancellation of Coulomb and exchange terms in Hartree-Fock (HF) theory representing self-interaction (complete self-interaction cancellation, CSIC). On the other hand, it is shown that the small trust radius for G(GGA) can be attributed to the fact that CSIC is assumed for GGA in the derivation of G(GGA) although GGA (and many other approximate DFT schemes) exhibits incomplete self-interaction cancellation (ISIC). It is further shown that one can derive a new matrix G(R-DFT) with the same trust region as G(HF) by taking terms due to ISIC properly into account. Further, with TD-DFT based on G(R-DFT), energies for state-to-state transitions represented by a one-electron excitation (psi(i)-->psi(a)) are approximately calculated as DeltaE(ai). Here DeltaE(ai) is the energy difference between the ground state Kohn-Sham Slater determinant and the energy of a Kohn-Sham Slater determinant where psi(i) has been replaced by psi(a). We make use of the new Hessian in two numerical applications involving charge-transfer excitations. It is

  12. Mapping the density of scattering centers limiting the electron mean free path in graphene.

    Science.gov (United States)

    Giannazzo, Filippo; Sonde, Sushant; Nigro, Raffaella Lo; Rimini, Emanuele; Raineri, Vito

    2011-11-09

    Recently, giant carrier mobility μ (>10(5) cm(2) V(-1) s(-1)) and micrometer electron mean free path (l) have been measured in suspended graphene or in graphene encapsulated between inert and ultraflat BN layers. Much lower μ values (10000-20000 cm(2) V(-1) s(-1)) are typically reported in graphene on common substrates (SiO(2), SiC) used for device fabrication. The debate on the factors limiting graphene electron mean free path is still open with charged impurities (CI) and resonant scatterers (RS) indicated as the most probable candidates. As a matter of fact, the inhomogeneous distribution of such scattering sources in graphene is responsible of nanoscale lateral inhomogeneities in the electronic properties, which could affect the behavior of graphene nanodevices. Hence, high resolution two-dimensional (2D) mapping of their density is very important. Here, we used scanning capacitance microscopy/spectroscopy to obtain 2D maps of l in graphene on substrates with different dielectric permittivities, that is, SiO(2) (κ(SiO2) = 3.9), 4H-SiC (0001) (κ(SiC) = 9.7) and the very-high-κ perovskite strontium titanate, SrTiO(3) (001), briefly STO (κ(STO) = 330). After measuring l versus the gate bias V(g) on an array of points on graphene, maps of the CI density (N(CI)) have been determined by the neutrality point shift from V(g) = 0 V in each curve, whereas maps of the RS density (N(RS)) have been extracted by fitting the dependence of l on the carrier density (n). Laterally inhomogeneous densities of CI and RS have been found. The RS distribution exhibits an average value ∼3 × 10(10) cm(-2) independently on the substrate. For the first time, a clear correlation between the minima in the l map and the maxima in the N(CI) map is obtained for graphene on SiO(2) and 4H-SiC, indicating that CI are the main source of the lateral inhomogeneity of l. On the contrary, the l and N(CI) maps are uncorrelated in graphene on STO, while a clear correlation is found between l

  13. Detection of F-region electron density irregularities using incoherent-scatter radar

    Science.gov (United States)

    Gudivada, Krishna Prasad

    Incoherent-scatter radar data from Poker Flat, Alaska has been used to determine size distributions of electron density structures in the evening time sector of the auroral zone. At high latitudes ionospheric plasma typically moves east-west with speeds of several hundred meters per second. Density irregularities that rapidly move through the radar beam are therefore observed as time-varying power fluctuations. The new phased array radar used for this study has been operated with several antenna directions with successive pulses transmitted in each direction. It is therefore possible to observe plasma Doppler velocities in multiple directions and determine the vector direction of the plasma motion. This near-simultaneous observation of the plasma velocity in conjunction with the electron density height profile data enable a new technique to determine the scale sizes of electron density fluctuations that move horizontally through the radar beam. The study focuses on the collision-less F-region ionosphere where the plasma drift is approximately constant with altitude. The experimental technique limits the range of scale sizes that may be studied to relatively large-scale sizes (i.e. greater than few tens of km). Results show that during magnetically disturbed conditions (Kp ≥ 4) when westward plasma velocities are relatively high (500-1000 m/s) the scale sizes of irregularities (often called plasma blobs) are in the range of 100-300 km and predominantly originate from the polar cap and are transported over long distances (˜1000 km) due to the long chemical recombination times (30-90 minutes). Some irregularities are caused by local auroral particle precipitation and have been identified with associated electron temperature enhancements. For cases of low magnetic activity (Kp ≤ 1), when the radar is located in a region of low plasma velocities (100-500 m/s) well south of the auroral oval (essentially a mid-latitude type ionosphere), the density distribution is

  14. Electron densities by the maximum entropy method (MEM) for various types of prior densities: a case study on three amino acids and a tripeptide.

    Science.gov (United States)

    Prathapa, Siriyara Jagannatha; Mondal, Swastik; van Smaalen, Sander

    2013-04-01

    Dynamic model densities according to Mondal et al. [(2012), Acta Cryst. A68, 568-581] are presented for independent atom models (IAM), IAMs after high-order refinements (IAM-HO), invariom (INV) models and multipole (MP) models of α-glycine, DL-serine, L-alanine and Ala-Tyr-Ala at T ≃ 20 K. Each dynamic model density is used as prior in the calculation of electron density according to the maximum entropy method (MEM). We show that at the bond-critical points (BCPs) of covalent C-C and C-N bonds the IAM-HO and INV priors produce reliable MEM density maps, including reliable values for the density and its Laplacian. The agreement between these MEM density maps and dynamic MP density maps is less good for polar C-O bonds, which is explained by the large spread of values of topological descriptors of C-O bonds in static MP densities. The density and Laplacian at BCPs of hydrogen bonds have similar values in MEM density maps obtained with all four kinds of prior densities. This feature is related to the smaller spatial variation of the densities in these regions, as expressed by small magnitudes of the Laplacians and the densities. It is concluded that the use of the IAM-HO prior instead of the IAM prior leads to improved MEM density maps. This observation shows interesting parallels to MP refinements, where the use of the IAM-HO as an initial model is the accepted procedure for solving MP parameters. A deconvolution of thermal motion and static density that is better than the deconvolution of the IAM appears to be necessary in order to arrive at the best MP models as well as at the best MEM densities.

  15. Scalable Sub-micron Patterning of Organic Materials Toward High Density Soft Electronics.

    Science.gov (United States)

    Kim, Jaekyun; Kim, Myung-Gil; Kim, Jaehyun; Jo, Sangho; Kang, Jingu; Jo, Jeong-Wan; Lee, Woobin; Hwang, Chahwan; Moon, Juhyuk; Yang, Lin; Kim, Yun-Hi; Noh, Yong-Young; Jaung, Jae Yun; Kim, Yong-Hoon; Park, Sung Kyu

    2015-09-28

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. In this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. The successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics.

  16. Examining the specific entropy (density of adiabatic invariants) of the outer electron radiation belt

    Energy Technology Data Exchange (ETDEWEB)

    Borovsky, Joseph E [Los Alamos National Laboratory; Denton, Michael H [LANCASTER UNIV

    2008-01-01

    Using temperature and number-density measurements of the energetic-electron population from multiple spacecraft in geosynchronous orbit, the specific entropy S = T/n{sup 2/3} of the outer electron radiation belt is calculated. Then 955,527 half-hour-long data intervals are statistically analyzed. Local-time and solar-cycle variations in S are examined. The median value of the specific entropy (2.8 x 10{sup 7} eVcm{sup 2}) is much larger than the specific entropy of other particle populations in and around the magnetosphere. The evolution of the specific entropy through high-speed-stream-driven geomagnetic storms and through magnetic-cloud-driven geomagnetic storms is studied using superposed-epoch analysis. For high-speed-stream-driven storms, systematic variations in the entropy associated with electron loss and gain and with radiation-belt heating are observed in the various storm phases. For magnetic-cloud-driven storms, multiple trigger choices for the data superpositions reveal the effects of interplanetary shock arrival, sheath driving, cloud driving, and recovery phase. The specific entropy S = T/n{sup 2/3} is algebraically expressed in terms of the first and second adiabatic invariants of the electrons: this allows a relativistic expression for S in terms of T and n to be derived. For the outer electron radiation belt at geosynchronous orbit, the relativistic corrections to the specific entropy expression are -15%.

  17. Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

    Science.gov (United States)

    Seo, Dong-Kyun

    2007-11-14

    We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

  18. Density-transition based electron injector for laser driven wakefield accelerators

    Directory of Open Access Journals (Sweden)

    K. Schmid

    2010-09-01

    Full Text Available We demonstrate a laser wakefield accelerator with a novel electron injection scheme resulting in enhanced stability, reproducibility, and ease of use. In order to inject electrons into the accelerating phase of the plasma wave, a sharp downward density transition is employed. Prior to ionization by the laser pulse this transition is formed by a shock front induced by a knife edge inserted into a supersonic gas jet. With laser pulses of 8 fs duration and with only 65 mJ energy on target, the accelerator produces a monoenergetic electron beam with tunable energy between 15 and 25 MeV and on average 3.3 pC charge per electron bunch. The shock-front injector is a simple and powerful new tool to enhance the reproducibility of laser-driven electron accelerators, is easily adapted to different laser parameters, and should therefore allow scaling to the energy range of several hundred MeV.

  19. Alpha decay in electron environments of increasing density: From the bare nucleus to compressed matter

    Energy Technology Data Exchange (ETDEWEB)

    Belloni, Fabio [Institute for Transuranium Elements, European Commission, Joint Research Centre, Postfach 2340, Karlsruhe (Germany)

    2016-02-15

    The influence of the electron environment on the α decay is elucidated. Within the frame of a simple model based on the generalized Thomas-Fermi theory of the atom, it is shown that the increase of the electron density around the parent nucleus drives a mechanism which shortens the lifetime. Numerical results are provided for {sup 144}Nd, {sup 154}Yb and {sup 210}Po. Depending on the nuclide, fractional lifetime reduction relative to the bare nucleus is of the order of 0.1-1% in free ions, neutral atoms and ordinary matter, but may reach up to 10% at matter densities as high as 10{sup 4}g/cm{sup 3}, in a high-Z matrix. The effect induced by means of state-of-the-art compression techniques, although much smaller than previously found, would however be measurable. The extent of the effect in ultra-high-density stellar environments might become significant and would deserve further investigation. (orig.)

  20. Geometries, stabilities and electronic properties of copper and selenium doped copper clusters: Density functional theory study

    Science.gov (United States)

    Li, Cheng-Gang; Zhang, Jie; Yuan, Yu-Quan; Tang, Ya-Nan; Ren, Bao-Zeng; Chen, Wei-Guang

    2017-02-01

    The structures properties of Cun+1 and CunSe clusters have been investigated using an unbiased CALYPSO structure searching method. Firstly, an unbiased search relying on several structurally different initial clusters have been undertaken. Subsequently, geometry optimization by means of density functional theory is carried out to determine the relative stability of various candidates for low lying clusters obtained from the unconstrained search. The results shown that the ground state Cu9 cluster is found to prefer a unique and previously unrecognized structure, with the total energies much lower than all structures proposed in the literature so far. The Cu2Se cluster is the most stable geometries for CunSe clusters. Additionally, the calculated HOMO-LUMO gaps ranges from 1.27 to 2.85 eV, which make CunSe clusters suitable candidates in photocatalyst materials. Lastly, the molecular orbital energy and density of states; the adaptive natural density partitioning; the electron localization function, localized orbital locator and Mayer Bond order are also studied for the ground state to develop a deeper understanding on the electronic properties.

  1. Electronic and optical properties of the narrowest armchair graphene nanoribbons studied by density functional methods

    CERN Document Server

    Yeh, Chia-Nan; Chai, Jeng-Da

    2016-01-01

    In the present study, a series of planar poly(p-phenylene) (PPP) oligomers with n phenyl rings (n = 1 - 20), designated as n-PP, are taken as finite-size models of the narrowest armchair graphene nanoribbons with hydrogen passivation. The singlet-triplet energy gap, vertical ionization potential, vertical electron affinity, fundamental gap, optical gap, and exciton binding energy of n-PP are calculated using Kohn-Sham density functional theory and time-dependent density functional theory with various exchange-correlation density functionals. The ground state of n-PP is shown to be singlet for all the chain lengths studied. In contrast to the lowest singlet state (i.e., the ground state), the lowest triplet state and the ground states of the cation and anion of n-PP are found to exhibit some multi-reference character. Overall, the electronic and optical properties of n-PP obtained from the omegaB97 and omegaB97X functionals are in excellent agreement with the available experimental data.

  2. Measuring atomic oxygen densities and electron properties in an Inductively Coupled Plasma for thin film deposition

    Science.gov (United States)

    Meehan, David; Gibson, Andrew; Booth, Jean-Paul; Wagenaars, Erik

    2016-09-01

    Plasma Enhanced Pulsed Laser Deposition (PE-PLD) is an advanced way of depositing thin films of oxide materials by using a laser to ablate a target, and passing the resulting plasma plume through a background Inductively-Coupled Plasma (ICP), instead of a background gas as is done in traditional PLD. The main advantage of PE-PLD is the control of film stoichiometry via the direct control of the reactive oxygen species in the ICP instead of relying on a neutral gas background. The aim is to deposit zinc oxide films from a zinc metal target and an oxygen ICP. In this work, we characterise the range of compositions of the reactive oxygen species achievable in ICPs; in particular the atomic oxygen density. The density of atomic oxygen has been determined within two ICPs of two different geometries over a range of plasma powers and pressures with the use of Energy Resolved Actinometry (ERA). ERA is a robust diagnostic technique with determines both the dissociation degree and average electron energy by comparing the excitation ratios of two oxygen and one argon transition. Alongside this the electron densities have been determined with the use of a hairpin probe. This work received financial support from the EPSRC, and York-Paris CIRC.

  3. Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Murugan, N Arul; Kongsted, Jacob; Aidas, Kestutis; Steindal, Arnfinn Hykkerud; Agren, Hans

    2011-04-21

    A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for its treatment. It is found that successive improvements of the solvent shift of the g-tensor are obtained by going from the polarizable continuum model to discrete solvent models of various levels of sophistication. The study shows that an accurate parametrization of the electrostatic potential and polarizability of the solvent molecules in terms of distributed multipole expansions and anisotropic polarizabilities to a large degree relieves the need to explicitly include water molecules in the quantum region, which is the common case in density functional/continuum model approaches. It is also shown that the local dynamics of the solvent around the solute significantly influences the electronic g-tensor and should be included in benchmarking of exchange-correlation functionals for evaluation of solvent shifts of g-tensors. These findings can have important ramifications for the use of advanced hybrid density functional theory/molecular mechanics approaches for modeling spin labels in solvents, proteins, and membrane environments.

  4. Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

    Science.gov (United States)

    García-Aldea, David; Alvarellos, J. E.

    2009-03-01

    We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac'on-Alvarellos-Tarazona, Garc'ia-Gonz'alez et al., Wang-Govind-Carter and Garc'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same ansatz can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

  5. A density-functional study on the electronic and vibrational properties of layered antimony telluride

    Science.gov (United States)

    Stoffel, Ralf P.; Deringer, Volker L.; Simon, Ronnie E.; Hermann, Raphaël P.; Dronskowski, Richard

    2015-03-01

    We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated—including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

  6. Time Resolved Measurement of Electron Cloud Densities from Dispersion of Transverse Electric Pulses

    CERN Document Server

    Sonnad, Kiran G

    2015-01-01

    The measurement of electron cloud densities in particle accelerators using microwaves has proven to be an effective, non-invasive and inexpensive method. So far the experimental schemes have used continuous waves. This has either been in the form of travelling waves that are propagated, or standing waves that are trapped, in both cases within a segment of the accelerator chamber. The variation in the wave dispersion relation caused by the periodic creation and decay of the electron cloud leads to a phase modulation in the former case, and a frequency modulation in the latter. In general, these methods enable the measurement of a time averaged electron cloud density. In this paper we propose a time resolved measurement by using pulses propagated over a finite length of the accelerator chamber. The pulses are launched periodically, once after a bunch train has passed and then again half a revolution period later. This results in pulses alternating between a dispersion that is either affected by a cloud or not. ...

  7. Imaging of fast moving electron-density structures in the polar cap

    Directory of Open Access Journals (Sweden)

    C. N. Mitchell

    2007-06-01

    Full Text Available The imaging of fast-moving electron-density structures in the polar cap presents a unique set of challenges that are not encountered in other ionospheric imaging problems. GPS observations of total electron content in the polar cap are sparse compared to other regions in the Northern Hemisphere. Furthermore, the slow relative motion of the satellites across the sky complicates the problem since the velocity of the plasma can be large in comparison and traditional approaches could result in image blurring. This paper presents a Kalman-filter based method that incorporates a forward projection of the solution based on a model plasma drift velocity field. This is the first time that the plasma motion, rather than just integrations of electron density, has been used in an ionospheric imaging algorithm. The motion is derived from the Weimer model of the electric field. It is shown that this novel approach to the implementation of a Kalman filter provides a detailed view of the polar cap ionosphere under severe storm conditions. A case study is given for the October 2003 Halloween storm where verification is provided by incoherent scatter radars.

  8. Uniform electron gases: III. Low-density gases on three-dimensional spheres

    CERN Document Server

    Agboola, Davids; Gill, Peter M W; Loos, Pierre-François

    2015-01-01

    By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e.~the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems, and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGF centers are found by solving the Thomson problem (i.e. the minimum-energy arrangement of $n$ point charges) on the 3-sphere for various values of $n$. We have found 11 special values of $n$ whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids ...

  9. Ultrahigh Density Data Storage on Phase-Change Media Using Electron Beams

    Science.gov (United States)

    Gibson, Gary A.

    2004-03-01

    The unique, microfabricated, electron-beam-based data storage device described here is capable of providing large signals at MHz data rates from nanoscale bits. This device consists of three main components: a microfabricated array of electron-beam sources that are used to read and write bits, a medium containing a phase-changeable data storage layer, and an xy-stage capable of moving the storage medium relative to the electron sources with sub-nanometer precision. The storage medium consists of a pn-junction diode formed by growing the layered III-VI semiconductor InSe epitaxially on Si(111) with a thin intermediate layer of GaSe. Data bits are reversibly recorded as amorphous regions in the InSe layer. These bits are detected by monitoring the current induced in the diode by a scanned electron beam. Differences in the electronic properties of the amorphous and crystalline states of InSe modulate this current. The success of this approach results from the remarkable ability of layered chalcogenides to maintain exceptionally good electrical properties near their surfaces after repeated cycles of amorphization and recrystallization. The micromachined xy-stage utilizes an area-efficient design that allows 50% of the die to contain scanned data. This device is compatible with the integration of CMOS electronics and achieves a scan range of ± 25 μm using biases of only ± 15 V. Each electron-beam source is comprised of multiple nanostructured silicon field-emission tips with individual extractors and lenses. These sources show promise in delivering the high current densities and low noise required for this data storage application.

  10. Density-Gradient-Driven trapped-electron-modes in improved-confinement RFP plasmas

    Science.gov (United States)

    Duff, James

    2016-10-01

    Short wavelength density fluctuations in improved-confinement MST plasmas exhibit multiple features characteristic of the trapped-electron-mode (TEM), strong evidence that drift wave turbulence emerges in RFP plasmas when transport associated with MHD tearing is reduced. Core transport in the RFP is normally governed by magnetic stochasticity stemming from long wavelength tearing modes that arise from current profile peaking. Using inductive control, the tearing modes are reduced and global confinement is increased to values expected for a comparable tokamak plasma. The improved confinement is associated with a large increase in the pressure gradient that can destabilize drift waves. The measured density fluctuations have frequencies >50 kHz, wavenumbers k_phi*rho_sglobal tearing modes. Their amplitude increases with the local density gradient, and they exhibit a density-gradient threshold at R/L_n 15, higher than in tokamak plasmas by R/a. the GENE code, modified for RFP equilibria, predicts the onset of microinstability for these strong-gradient plasma conditions. The density-gradient-driven TEM is the dominant instability in the region where the measured density fluctuations are largest, and the experimental threshold-gradient is close to the predicted critical gradient for linear stability. While nonlinear analysis shows a large Dimits shift associated with predicted strong zonal flows, the inclusion of residual magnetic fluctuations causes a collapse of the zonal flows and an increase in the predicted transport to a level close to the experimentally measured heat flux. Similar circumstances could occur in the edge region of tokamak plasmas when resonant magnetic perturbations are applied for the control of ELMs. Work supported by US DOE.

  11. Preliminary analysis of modified low density lipoproteins in the serum of healthy and obese dogs and cats

    Directory of Open Access Journals (Sweden)

    Nobuko eMori

    2015-09-01

    Full Text Available Oxidized low-density lipoprotein (LDL is thought to play an important role in the inflammatory response associated with human obesity. The purpose of this preliminary study was to determine oxidized LDL concentrations in healthy dogs and cats, and to evaluate whether obesity affects oxidized LDL concentration, using 39 cats and 19 dogs that had visited 2 different veterinary clinics in Japan. We hypothesized that oxidized LDL concentrations measured against body condition score (BCS may have a potential value in evaluating the qualities of accumulated or circulating lipids in obese dogs and cats that do not show signs of metabolic diseases. The mean oxidized LDL value in BCS3 dogs (2.4 ± 0.9 μg/dl was very similar to that of BCS5 dogs (2.2 ± 0.3 μg/dl. The mean oxidized LDL value of BCS4 dogs was 7.2 ± 10.3 μg/dl and the highest among three groups. BCS4 dogs included two dogs whose oxidized LDL values were higher than the mean oxidized LDL value of healthy humans (11.2 ± 0.3 μg/dl. On the other hand, the mean oxidized LDL value of BCS3 cats was 2.5 ± 0.9 μg/dl, and those of BCS4 and 5 cats were higher than that of BCS3, but there was no significant difference. The BCS4 cat group included one cat with a higher oxidized LDL value, and the BCS5 group also included two cats with oxidized LDL values higher than the mean oxidized LDL value of healthy humans. Interestingly, the oxidized LDL values in 2 obese dogs and 3 obese cats were indeed higher than the mean oxidized LDL value of humans with coronary artery disease (20.1 ± 1.1 μg/dl. In conclusion, this preliminary study showed reference ranges of oxidized dogs and cats against BCS. Obesity alone does not appear to have any direct effect on serum oxidized LDL values in healthy dogs and cats.

  12. Behavior of Parameters of Nighttime Electron Density Enhancements of the Ionospheric F2 Layer

    Science.gov (United States)

    Yakovets, Artur; Gordienko, Galina

    2017-04-01

    There is known a wide class of disturbances of the F2-layer of the ionosphere, which are superimposed on the regular diurnal variations of the electron density. Different types of disturbances are characterized by different mechanisms of their generation. Traveling ionospheric disturbances appear to be the most characteristic features of the inhomogeneous structure of the ionosphere. Another type of ionospheric disturbances presents the nighttime electron density enhancements in the ionospheric F2- layer maximum (NmF2). This type of irregularities is described in numerous papers. There is a concept that, in spite of the various mechanisms of ionospheric disturbances generation a response of F2-layer parameters exhibits similar features associated with the upward lift and the simultaneous expansion of the layer and then its subsequent downward movement, including layer compression, which results in the formation of the electron density peak in the layer maximum at the moment of greatest compression. The aim of this study is a verification of this concept on the example of disturbances related with the nighttime electron density enhancements, and the definition of precise quantitative relationships between the variations of different F2-layer parameters for such disturbances. By using the data of the ionospheric vertical sounding in Almaty, (76° 55'E, 43°15'N) during 2001-2012, analysis of the behavior the F2-layer parameters during the night electron density enhancements was carried out within framework of a single concept of effects of various types of ionospheric plasma perturbations in variations of height and half-thickness of the F2-layer, accompanied by increasing and decreasing NmF2 at moments of maximum compression and expansion of the layer. For a quantitative analysis of the parameters of nighttime enhancements we have selected 20 nights characterized by low magnetic activity (Dst> - 50 nT) and evident manifestations of the nighttime electron density

  13. Aromaticity in benzene-like rings - An experimental electron density investigation

    Indian Academy of Sciences (India)

    Anupama Ranganathan; G U Kulkarni

    2003-10-01

    An experimental charge density study has been carried out on perylene based on X-ray diffraction measurements at 130 K. The electron density and its associated properties have been evaluated at the bond and the ring critical points for the naphthalene residues as well as for the central ring. The variation of the Laplacian along the axis, above and below the ring plane, is found to be symmetric for the central ring while for the naphthalene rings, the Laplacian values are enhanced under the bow-shaped region. A plot of the Laplacian versus density evaluated at various points along the axis above the ring plane, shows a steep variation in the case of the central ring implying that the -density is smeared out compared to that over the naphthalene rings. Similar data extracted from a quinoid ring and a regular phenyl ring (both based on earlier reports from this laboratory) exhibit increasingly shallower trends and indicate, by contrast, that the central ring of perylene is much less aromatic.

  14. Control of ion density distribution by magnetic traps for plasma electrons

    Energy Technology Data Exchange (ETDEWEB)

    Baranov, Oleg; Romanov, Maxim [Plasma Laboratory, National Aerospace University ' KhAI,' Kharkov 61070 (Ukraine); Fang Jinghua [Plasma Nanoscience Centre Australia (PNCA), CSIRO Materials Science and Engineering, P.O. Box 218, Lindfield, New South Wales 2070 (Australia); School of Physics, University of Melbourne, Parkville, VIC 3010 (Australia); Cvelbar, Uros [Jozef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia); Ostrikov, Kostya [Plasma Nanoscience Centre Australia (PNCA), CSIRO Materials Science and Engineering, P.O. Box 218, Lindfield, New South Wales 2070 (Australia); University of Sydney, Sydney, NSW 2006 (Australia)

    2012-10-01

    The effect of a magnetic field of two magnetic coils on the ion current density distribution in the setup for low-temperature plasma deposition is investigated. The substrate of 400 mm diameter is placed at a distance of 325 mm from the plasma duct exit, with the two magnetic coils mounted symmetrically under the substrate at a distance of 140 mm relative to the substrate centre. A planar probe is used to measure the ion current density distribution along the plasma flux cross-sections at distances of 150, 230, and 325 mm from the plasma duct exit. It is shown that the magnetic field strongly affects the ion current density distribution. Transparent plastic films are used to investigate qualitatively the ion density distribution profiles and the effect of the magnetic field. A theoretical model is developed to describe the interaction of the ion fluxes with the negative space charge regions associated with the magnetic trapping of the plasma electrons. Theoretical results are compared with the experimental measurements, and a reasonable agreement is demonstrated.

  15. Density Fluctuation Spectrum of Solar Wind Turbulence between Ion and Electron Scales

    CERN Document Server

    Chen, C H K; Bonnell, J W; Mozer, F S; Bale, S D

    2012-01-01

    We present a measurement of the spectral index of density fluctuations between ion and electron scales in solar wind turbulence using the EFI instrument on the ARTEMIS spacecraft. The mean spectral index at 1 AU was found to be -2.75 +/- 0.06, steeper than predictions for pure whistler or kinetic Alfven wave turbulence, but consistent with previous magnetic field measurements. The steep spectra are also consistent with expectations of increased intermittency or damping of some of the turbulent energy over this range of scales. Neither the spectral index nor the flattening of the density spectra before ion scales were found to depend on the proximity to the pressure anisotropy instability thresholds, suggesting that they are features inherent to the turbulent cascade.

  16. An atlas of coronal electron density at 5Rs I: Data processing and calibration

    CERN Document Server

    Morgan, Huw

    2015-01-01

    Tomography of the solar corona can provide cruicial constraints for models of the low corona, unique information on changes in coronal structure and rotation rates, and a valuable boundary condition for models of the heliospheric solar wind. This is the first of a series of three papers which aim to create a set of maps of the coronal density over an extended period (1996-present). The papers will describe the data processing and calibration (this paper), the tomography method (\\paperii) and resulting atlas of coronal electron density at a height of 5\\Rs\\ between years 1996-2014 (\\paperiii). This first paper presents a detailed description of data processing and calibration for the Large-Angle and Spectrometric Coronagraph (LASCO) C2 instrument onboard the Solar and Heliospheric Observatory (SOHO) and the COR2 instruments of the Sun Earth Connection Coronal and Heliospheric Investigation (SECCHI) package aboard the Solar Terrestial Relations Observatory (STEREO) A \\& B spacecraft. The methodology includes...

  17. Synaptic Ribbons Require Ribeye for Electron Density, Proper Synaptic Localization, and Recruitment of Calcium Channels

    Directory of Open Access Journals (Sweden)

    Caixia Lv

    2016-06-01

    Full Text Available Synaptic ribbons are structures made largely of the protein Ribeye that hold synaptic vesicles near release sites in non-spiking cells in some sensory systems. Here, we introduce frameshift mutations in the two zebrafish genes encoding for Ribeye and thus remove Ribeye protein from neuromast hair cells. Despite Ribeye depletion, vesicles collect around ribbon-like structures that lack electron density, which we term “ghost ribbons.” Ghost ribbons are smaller in size but possess a similar number of smaller vesicles and are poorly localized to synapses and calcium channels. These hair cells exhibit enhanced exocytosis, as measured by capacitance, and recordings from afferent neurons post-synaptic to hair cells show no significant difference in spike rates. Our results suggest that Ribeye makes up most of the synaptic ribbon density in neuromast hair cells and is necessary for proper localization of calcium channels and synaptic ribbons.

  18. Ultrafast Spin Density Wave Transition in Chromium Governed by Thermalized Electron Gas

    Science.gov (United States)

    Nicholson, C. W.; Monney, C.; Carley, R.; Frietsch, B.; Bowlan, J.; Weinelt, M.; Wolf, M.

    2016-09-01

    The energy and momentum selectivity of time- and angle-resolved photoemission spectroscopy is exploited to address the ultrafast dynamics of the antiferromagnetic spin density wave (SDW) transition photoexcited in epitaxial thin films of chromium. We are able to quantitatively extract the evolution of the SDW order parameter Δ through the ultrafast phase transition and show that Δ is governed by the transient temperature of the thermalized electron gas, in a mean field description. The complete destruction of SDW order on a sub-100 fs time scale is observed, much faster than for conventional charge density wave materials. Our results reveal that equilibrium concepts for phase transitions such as the order parameter may be utilized even in the strongly nonadiabatic regime of ultrafast photoexcitation.

  19. Analysis of electronic models for solar cells including energy resolved defect densities

    Energy Technology Data Exchange (ETDEWEB)

    Glitzky, Annegret

    2010-07-01

    We introduce an electronic model for solar cells including energy resolved defect densities. The resulting drift-diffusion model corresponds to a generalized van Roosbroeck system with additional source terms coupled with ODEs containing space and energy as parameters for all defect densities. The system has to be considered in heterostructures and with mixed boundary conditions from device simulation. We give a weak formulation of the problem. If the boundary data and the sources are compatible with thermodynamic equilibrium the free energy along solutions decays monotonously. In other cases it may be increasing, but we estimate its growth. We establish boundedness and uniqueness results and prove the existence of a weak solution. This is done by considering a regularized problem, showing its solvability and the boundedness of its solutions independent of the regularization level. (orig.)

  20. A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol.

    Science.gov (United States)

    Frau, Juan; Muñoz, Francisco; Glossman-Mitnik, Daniel

    2016-12-01

    The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have been studied by resorting to the latest family of Minnesota density functionals. The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the dual descriptor f ( 2 ) ( r ) and the electrophilic and nucleophilic Parr functions. The validity of "Koopmans' theorem in DFT" has been assessed by means of a comparison between the descriptors calculated through vertical energy values and those arising from the HOMO and LUMO values.

  1. BioMEA: a versatile high-density 3D microelectrode array system using integrated electronics.

    Science.gov (United States)

    Charvet, Guillaume; Rousseau, Lionel; Billoint, Olivier; Gharbi, Sadok; Rostaing, Jean-Pierre; Joucla, Sébastien; Trevisiol, Michel; Bourgerette, Alain; Chauvet, Philippe; Moulin, Céline; Goy, François; Mercier, Bruno; Colin, Mikael; Spirkovitch, Serge; Fanet, Hervé; Meyrand, Pierre; Guillemaud, Régis; Yvert, Blaise

    2010-04-15

    Microelectrode arrays (MEAs) offer a powerful tool to both record activity and deliver electrical microstimulations to neural networks either in vitro or in vivo. Microelectronics microfabrication technologies now allow building high-density MEAs containing several hundreds of microelectrodes. However, dense arrays of 3D micro-needle electrodes, providing closer contact with the neural tissue than planar electrodes, are not achievable using conventional isotropic etching processes. Moreover, increasing the number of electrodes using conventional electronics is difficult to achieve into compact devices addressing all channels independently for simultaneous recording and stimulation. Here, we present a full modular and versatile 256-channel MEA system based on integrated electronics. First, transparent high-density arrays of 3D-shaped microelectrodes were realized by deep reactive ion etching techniques of a silicon substrate reported on glass. This approach allowed achieving high electrode aspect ratios, and different shapes of tip electrodes. Next, we developed a dedicated analog 64-channel Application Specific Integrated Circuit (ASIC) including one amplification stage and one current generator per channel, and analog output multiplexing. A full modular system, called BIOMEA, has been designed, allowing connecting different types of MEAs (64, 128, or 256 electrodes) to different numbers of ASICs for simultaneous recording and/or stimulation on all channels. Finally, this system has been validated experimentally by recording and electrically eliciting low-amplitude spontaneous rhythmic activity (both LFPs and spikes) in the developing mouse CNS. The availability of high-density MEA systems with integrated electronics will offer new possibilities for both in vitro and in vivo studies of large neural networks.

  2. Response of the ionospheric electron density to different types of seismic events

    Directory of Open Access Journals (Sweden)

    Y. He

    2011-08-01

    Full Text Available The electron density data recorded by the Langmuir Probe Instrument (ISL, Instrument Sonde de Langmuir onboard the DEMETER satellite have been collected for nearly 4 yr (during 2006–2009 to perform a statistical analysis. During this time, more than 7000 earthquakes with a magnitude larger than or equal to 5.0 occurred all over the world. For the statistical studies, all these events have been divided into various categories on the basis of the seismic information, including Southern or Northern Hemisphere earthquakes, inland or sea earthquakes, earthquakes at different magnitude levels, earthquakes at different depth levels, isolated events and all events. To distinguish the pre-earthquake anomalies from the possible ionospheric anomalies related to the geomagnetic activity, the data were filtered with the Kp index. The statistical results obviously show that the electron density increases close to the epicentres both in the Northern and the Southern Hemisphere, but the position of the anomaly is slightly shifted to the north in the Northern Hemisphere and to the south in the Southern Hemisphere. The electron density related to both inland and sea earthquakes presents an anomaly approximately close to the epicentres, but the anomaly for sea earthquakes is more significant than for inland earthquakes. The intensity of the anomalies is enhanced when the magnitude increases and is reduced when the depth increases. A similar anomaly can also be seen in the statistical results concerning the isolated earthquakes. All these statistical results can help to better understand the preparation process of the earthquakes and their influence up to the ionospheric levels.

  3. The Application of High Density Electronic Packaging for Spacecraft Cost and Mass Reduction

    Science.gov (United States)

    Lowry, Lynn E.; Prokop, Jon S.; Sandborn, Peter; Evans, Kristan

    1995-01-01

    It has become clear over the past few years that packaging of spacecraft electronic systems must be improved. Not only have the weight and volume taken up by conventional packaging and interconnect systems become excessive, but active devices have advanced to the point where system performance is often limited by the packaging. Since electronic systems account for up to 30% of the size and weight budgets of a spacecraft, the utilization of high density electronic packaging will be a very important path to overall spacecraft miniaturization. In the late 1970's high density interconnection technologies were being introduced into mainframe computer applications. Subsequently, these technologies have been applied to avionics, telecommunication, biomedical and automotive systems. In each application the driving forces behind the adoption of these technologies were; improved electrical performance, miniaturization, reduced power consumption, increased reliability and reduced manufacturing costs. The application of these technologies to planetary missions could provide significant benefits by way of reduced cost and design time if commercial technology and best commercial manufacturing practices are accepted. A mixed signal telecommunication function has been used as an example to illustrate the potential mass, volume and power reduction achievable with the implementation of high density packaging technologies. The tradeoff analysis which was performed demonstrated that packaging technology selection is application specific, and system level impact must be considered early on in the design process. The results of this study which compare size, performance, cost, risk and system level impact are given. Finally, the technical and cultural obstacles which have inhibited the implementation of these technologies is discussed. Specifically, the issues of space qualified hardware and technology availability is addressed. Space qualification is perceived by industry as being the

  4. Exploring the electron density in plasma induced by EUV radiation: II. Numerical studies in argon and hydrogen

    CERN Document Server

    Astakhov, D I; Lee, C J; Ivanov, V V; Krivtsun, V M; Koshelev, K N; Lopaev, D V; van der Horst, R M; Beckers, J; Osorio, E A; Bijkerk, F

    2016-01-01

    We used numerical modeling to study the evolution of EUV-induced plasmas in argon and hydrogen. The results of simulations were compared to the electron densities measured by microwave cavity resonance spectroscopy. It was found that the measured electron densities can be used to derive the integral amount of plasma in the cavity. However, in some regimes, the impact of the setup geometry, EUV spectrum, and EUV induced secondary emission should be taken into account. The influence of these parameters on the generated plasma and the measured electron density is discussed.

  5. Maxwell-Schrodinger Equation for X-Ray Laser Propagation and Interferometry Measurement of Plasma Electron Density

    Institute of Scientific and Technical Information of China (English)

    刘承宜; 郭弘; 付喜泉; 胡巍; 喻松

    2001-01-01

    By starting with the Maxwell theory of x-ray laser propagation in collisionless plasmas, we study the phase difference of the probe and reference beams of x-ray laser interferometry in measuring the plasma electron density. The basic idea is to reduce the Maxwell equation to a Schrodinger-like equation. By using the quantum mechanical technique and introducing a novel picture, we obtain a modified relation between the phase and the electron density, where the phase corresponds to the interference of probe and reference light and the contribution of gradient of the electron density has been taken into account.

  6. Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation.

    Science.gov (United States)

    Andrés, Juan; Berski, Sławomir; Silvi, Bernard

    2016-07-07

    Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between the traditional chemical concepts and the quantum mechanical ones. The present work examines the detailed chemical insights that have been generated through 100 years of work worldwide on G. N. Lewis's ground breaking paper on The Atom and the Molecule (Lewis, G. N. The Atom and the Molecule, J. Am. Chem. Soc. 1916, 38, 762-785), with a focus on how the determination of reaction mechanisms can be reached applying the bonding evolution theory (BET), emphasizing how curly arrows meet electron density transfers in chemical reaction mechanisms and how the Lewis structure can be recovered. BET that combines the topological analysis of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool providing insight into molecular mechanisms of chemical rearrangements. In agreement with physical laws and quantum theoretical insights, BET can be considered as an appropriate tool to tackle chemical reactivity with a wide range of possible applications. Likewise, the present approach retrieves the classical curly arrows used to describe the rearrangements of chemical bonds for a given reaction mechanism, providing detailed physical grounds for this type of representation. The ideas underlying the valence-shell-electron pair-repulsion (VSEPR) model applied to non-equilibrium geometries provide simple chemical explanations of density transfers. For a given geometry around a central atom, the arrangement of the electronic domain may comply or not with the VSEPR rules according with the valence shell population of the considered atom. A deformation yields arrangements which are either VSEPR defective (at least a domain is missing to match the VSEPR arrangement corresponding to the geometry of the ligands), VSEPR compliant

  7. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

    DEFF Research Database (Denmark)

    Hubert, Mickaël; Hedegård, Erik D.; Jensen, Hans Jørgen Aa

    2016-01-01

    inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character......-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2...

  8. Fixed-node errors in quantum Monte Carlo: interplay of electron density and node nonlinearities

    CERN Document Server

    Rasch, Kevin M; Mitas, Lubos

    2013-01-01

    We elucidate the origin of large differences (twofold or more) in valence fixed-node errors between the first- vs second-row atom systems for single-configuration trial wave functions. The differences are studied on a set of atoms, molecules, and Si, C solids. These systems are valence isoelectronic and have similar correlation energies, bond patterns, geometries, ground states, and symmetries. We show that the key reasons are the differences between the electron densities combined with the degree of node nonlinearities. The findings reveal how the accuracy of the quantum Monte Carlo varies across a variety of systems and provide new perspectives on the origins of the fixed-node biases.

  9. Electronic and magnetic properties of Pd-Ni multilayers: Study using density functional theory

    Science.gov (United States)

    Gómez, Guillermina; Cabeza, Gabriela F.; Belelli, Patricia G.

    2009-10-01

    Electronic and magnetic properties of Pd-Ni multilayers have been studied using VASP method in the framework of the density functional theory (DFT). The calculations performed for different configurations (Pd n/Ni m(1 1 1), where n Pd layers are piled up over m Ni layers with n=0 to 4 and n+m=4), reveal that the important magnetic moment of Ni is significantly enhanced according as n increases due to hybridization effects between Pd and Ni mostly localized at the interface. The results also indicate that the Pd atoms are strongly polarized in the studied systems when compared with the pure metal.

  10. Electronic and magnetic properties of Pd-Ni multilayers: Study using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Gomez, Guillermina [Grupo de Materiales y Sistemas Cataliticos, Departamento de Fisica, Universidad Nacional del Sur, Avda. Alem 1253, Bahia Blanca, B8000CPB (Argentina); Cabeza, Gabriela F. [CONICET (Argentina)], E-mail: gcabeza@uns.edu.ar; Belelli, Patricia G. [CONICET (Argentina)

    2009-10-15

    Electronic and magnetic properties of Pd-Ni multilayers have been studied using VASP method in the framework of the density functional theory (DFT). The calculations performed for different configurations (Pd{sub n}/Ni{sub m}(1 1 1), where n Pd layers are piled up over m Ni layers with n=0 to 4 and n+m=4), reveal that the important magnetic moment of Ni is significantly enhanced according as n increases due to hybridization effects between Pd and Ni mostly localized at the interface. The results also indicate that the Pd atoms are strongly polarized in the studied systems when compared with the pure metal.

  11. Superconductivity without dependence on valence electron density in Zn doped YBCO systems

    Institute of Scientific and Technical Information of China (English)

    Li Ping-Lin; Wang Yong-Yong; Tian Yong-Tao; Wang Jing; Niu Xiao-Li; Wang Jun-Xi; Wang Dan-Dan; Wang Xiao-Xia

    2008-01-01

    This paper reports that the YBa2Cu3-xZnxO7-δ(x=0-0.4)samples are researched by means of x-ray diffraction,calculations of binding energy,the positron experiments and variations of oxygen content.The results of simulated calculations,positron experiments and variations of oxygen content support the existence of cluster effect.Moreover,it is concluded that the cluster effect is an important factor on suppression of high-Tc cuprate superconductivity and the Tc does not depend on the density of valence electron directly.

  12. Reconstruction of the Electron Density of Molecules with Single-Axis Alignment

    Energy Technology Data Exchange (ETDEWEB)

    Starodub, Dmitri

    2011-08-12

    Diffraction from the individual molecules of a molecular beam, aligned parallel to a single axis by a strong electric field or other means, has been proposed as a means of structure determination of individual molecules. As in fiber diffraction, all the information extractable is contained in a diffraction pattern from incidence of the diffracting beam normal to the molecular alignment axis. We present two methods of structure solution for this case. One is based on the iterative projection algorithms for phase retrieval applied to the coefficients of the cylindrical harmonic expansion of the molecular electron density. Another is the holographic approach utilizing presence of the strongly scattering reference atom for a specific molecule.

  13. Electron Density and Temperature Measurements, and Abundance Anomalies in the Solar Atmosphere

    Indian Academy of Sciences (India)

    Anita Mohan; Bhola N. Dwivedi; Enrico Landi

    2000-09-01

    Using spectra obtained from the SUMER (Solar Ultraviolet Measurements of Emitted Radiation) spectrograph on the spacecraft SOHO (Solar and Heliospheric Observatory), we investigate the height dependence of electron density, temperature and abundance anomalies in the solar atmosphere. In particular, we present the behaviour of the solar FIP effect (the abundance enhancement of elements with first ionization potential < 10 eV in the corona with respect to photospheric values) with height above an active region observed at the solar limb, with emphasis on the so-called transition region lines.

  14. Studies on effective atomic number, electron density and kerma for some fatty acids and carbohydrates

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Gerward, Leif

    2008-01-01

    The effective atomic number, Z(eff), the effective electron density, N-el, and kerma have been calculated for some fatty acids and carbohydrates for photon interaction in the extended energy range from 1 keV to 100 GeV using an accurate database of photon-interaction cross sections and the Win....... The minimum values of Z(eff) and N-el are found at intermediate energies, typically 0.05 MeV bio-molecule. Wherever possible, the calculations are compared with experimental results. A comparison...

  15. A New Proof of the Analyticity of the Electronic Density of Molecules

    Science.gov (United States)

    Jecko, Thierry

    2010-07-01

    We give a new proof of the regularity away from the nuclei of the electronic density of a molecule obtained by Fournais et al. (Commun. Math. Phys. 228(3):401-415, 2002; Ark. Math. 42(1):87-106, 2004). The new argument is based on the regularity properties of the Coulomb interactions underlined by Hunziker (Ann. Inst. Henri Poincaré, section A, tome 45, no. 4, pp 339-358, 1986) and by Klein et al. (Commun. Math. Phys. 143(3):607-639, 1992). Well-known pseudodifferential techniques for elliptic operators are used and the method works in a larger framework.

  16. Construction of New Electronic Density Functionals with Error Estimation Through Fitting

    DEFF Research Database (Denmark)

    Petzold, V.; Bligaard, T.; Jacobsen, K. W.

    2012-01-01

    We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databases with up to a few hundred entries allow for up...... to of the order ten parameters to be adjusted in the exchange enhancement factor. The transferability of models between data is analyzed, and it is shown to be difficult to transfer a model trained exclusively on molecular atomization energies to the treatment of chemisorption systems....

  17. Electron density fluctuations accelerate the branching of streamer discharges in air

    CERN Document Server

    Luque, A

    2011-01-01

    Branching is an essential element of streamer discharge dynamics but today it is understood only qualitatively. The variability and irregularity observed in branched streamer trees suggest that stochastic terms are relevant for the description of streamer branching. We here consider electron density fluctuations due to the discrete particle number as a source of stochasticity in positive streamers in air at standard temperature and pressure. We derive a quantitative estimate for the branching distance that agrees within a factor of 2 with experimental values. As branching without noise would occur later, if at all, we conclude that stochastic particle noise is relevant for streamer branching in air at atmospheric pressure.

  18. Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2012-01-01

    while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation...... of the ALDA kernel for wave vectors q > 2kF, which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can...

  19. Approximation of charge-deposition density in thin slabs irradiated by electrons

    CERN Document Server

    Alouani-Bibi, F; Rogov, Y V; Tabata, T

    2000-01-01

    Charge-deposition distributions in thin slabs irradiated by plane-parallel electron beams are studied. The slabs considered are made of elements with atomic numbers ranging from 4 to 79. The slab thicknesses are from 0.5 to 50 mg/cm sup 2 , and the electron beam energies are from 1 to 10 MeV. Using a new Monte Carlo method (called the trajectory translation method), data on the charge-deposition density have been obtained. Theoretical analysis of these data has been performed. Based on this analysis, a semiempirical model that describes charge-deposition distributions in thin slabs has been developed. The results obtained by the semiempirical model have been compared with those obtained by the PENELOPE Monte Carlo code and show moderate agreement.

  20. The Density Functional Theory Study of Structural and Electronical Properties of ZnO Clusters

    Directory of Open Access Journals (Sweden)

    O.V. Bovgyra

    2013-03-01

    Full Text Available Density functional theory studies of structural and electronic properties of small clusters were performed. For each cluster an optimization of structure and the basic properties of the band structure were conducted. It was determined that with increasing (n energetically more efficient in the small clusters is stabilization from the ring to fulleren-like structures containing tetragonal and hexagonal faces and all atoms have coordination number equal three. Among the clusters (ZnO12 with doped atoms most stable are clusters where Zn was replaced by Mn, Cu and Co atoms. Band gap in the electronic spectrum of doped clusters decreases due to p-d hybridization orbitals of the impurity atom with the orbitals of the oxygen atom.

  1. Modelling of the electron density height profiles in the mid-latitude ionospheric D-region

    Directory of Open Access Journals (Sweden)

    P. Y. Mukhtarov

    1996-06-01

    Full Text Available A new mid-latitude D-region (50-105 km model of the electron density is presented obtained on the basis of a full wave theory and by a trial-and-error inversion method. Daytime (at different solar zenith angles absorption measurements by A3-technique made in Bulgaria yielded data with the aid of which the seasonal and diurnal courses of the Ne(h-profiles were derived. Special attention is drawn to the event diurnal asymmetry, or uneven formation of the ionosphere as a function of insulation. The latter is probably connected with the influence of the diurnal fluctuations in the local temperature on the chemistry involved in the electron loss rate, as well as the diurnal variations of the main ionizing agent (NO in the D-region. That is why the Ne(h-profiles in the midlatitude D-region are modelled separately for morning and afternoon hours.

  2. Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics

    Science.gov (United States)

    Takaba, Hiromitsu; Kimura, Shou; Alam, Md. Khorshed

    2017-03-01

    Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.

  3. Fully relativistic study of forbidden transitions of OII : Electron density diagnosis for planetary nebulas

    Science.gov (United States)

    Chen, Shaohao; Qing, Bo; Li, Jiaming

    2007-10-01

    Using the multiconfiguration Dirac-Fock method, including the quantum electrodynamics corrections, especially with the Breit interactions, we calculate the electric quadrupole (E2) and magnetic dipole (M1) transition rates for the two transitions D5/2,3/2o2→S3/2o4 of OII . We show systematically that the correlation effects owing to core electron excitations and the Breit interactions are vitally important for the transition rates. We present a benchmark for the intensity ratio between the two transitions in the limit of high electron density in planetary nebulas, i.e., r(∞)=0.345-0.014+0.028 , which is in good agreement with modern astronomical observations.

  4. Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density

    Science.gov (United States)

    Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan

    1995-09-01

    The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital ɛN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure.

  5. Phase-change recording medium that enables ultrahigh-density electron-beam data storage

    Science.gov (United States)

    Gibson, G. A.; Chaiken, A.; Nauka, K.; Yang, C. C.; Davidson, R.; Holden, A.; Bicknell, R.; Yeh, B. S.; Chen, J.; Liao, H.; Subramanian, S.; Schut, D.; Jasinski, J.; Liliental-Weber, Z.

    2005-01-01

    An ultrahigh-density electron-beam-based data storage medium is described that consists of a diode formed by growing an InSe/GaSe phase-change bilayer film epitaxially on silicon. Bits are recorded as amorphous regions in the InSe layer and are detected via the current induced in the diode by a scanned electron beam. This signal current is modulated by differences in the electrical properties of the amorphous and crystalline states. The success of this recording scheme results from the remarkable ability of layered III-VI materials, such as InSe, to maintain useful electrical properties at their surfaces after repeated cycles of amorphization and recrystallization.

  6. Forces due to changes of electronic density: A complementary view of the Jahn-Teller effect

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Lastra, J.M. [Departamento de Fisica Moderna, Universidad de Cantabria, 39005 Santander (Spain); Barriuso, M.T. [Departamento de Fisica Moderna, Universidad de Cantabria, 39005 Santander (Spain); Aramburu, J.A. [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Facultad de Ciencias, Universidad de Cantabria, 39005 Santander (Spain)], E-mail: aramburj@unican.es; Moreno, M. [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Facultad de Ciencias, Universidad de Cantabria, 39005 Santander (Spain)

    2005-10-10

    The E x e Jahn-Teller (JT) effect in an octahedral complex is explored in this work looking directly at forces on ligand ions. It is shown that distortions at adiabatic minima are driven by a force associated with the difference between the real electronic density and that coming from a closed shell ion keeping the same number of electrons. Through this more direct approach main characteristics of tetragonal distortions are shown to be well reproduced in a simple case. As a salient feature the existence of an infinity of equivalent distortions when anharmonicity of vibrations is ignored is also found in the present approach. The way of applying these ideas to other JT systems as well as to excited states of transition-metal complexes is also briefly discussed.

  7. Relationship between electron density and effective densities of body tissues for stopping, scattering and nuclear interaction of proton and ion beams

    CERN Document Server

    Kanematsu, Nobuyuki

    2011-01-01

    In treatment planning of charged-particle radiotherapy, patient heterogeneity is normally modeled as variable-density water to best reproduce the stopping power. This water-based model would cause substantial errors in multiple scattering and nuclear interaction as body tissues may deviate from water in elemental compositions. In this study, we physically defined distinctive effective densities for stopping, scattering, and nuclear interactions of proton and ions and constructed their conversion functions to correct the water-based model, using the standard elemental composition data for body tissues. As we took the electron density for the reference in the formulation, these conversion functions are generally valid for treatment planning systems that normally have a function to convert CT number to electron density or stopping-power ratio. The proposed extension in heterogeneity correction will enable accurate beam dose calculation without seriously sacrificing simplicity or efficiency of the water-based mod...

  8. The appropriateness of density-functional theory for the calculation of molecular electronics properties.

    Science.gov (United States)

    Reimers, Jeffrey R; Cai, Zheng-Li; Bilić, Ante; Hush, Noel S

    2003-12-01

    As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density-functional theory (DFT) has had widespread success throughout chemistry and solid-state physics, and it offers the possibility of fulfilling these roles. In its modern form it is an empirically parameterized approach that cannot be extended toward exact solutions in a prescribed way, ab initio. Thus, it is essential that the weaknesses of the method be identified and likely shortcomings anticipated in advance. We consider four known systematic failures of modern DFT: dispersion, charge transfer, extended pi conjugation, and bond cleavage. Their ramifications for molecular electronics applications are outlined and we suggest that great care is required when using modern DFT to partition charge flow across electrode-molecule junctions, screen applied electric fields, position molecular orbitals with respect to electrode Fermi energies, and in evaluating the distance dependence of through-molecule conductivity. The causes of these difficulties are traced to errors inherent in the types of density functionals in common use, associated with their inability to treat very long-range electron correlation effects. Heuristic enhancements of modern DFT designed to eliminate individual problems are outlined, as are three new schemes that each represent significant departures from modern DFT implementations designed to provide a priori improvements in at least one and possible all problem areas. Finally, fully semiempirical schemes based on both Hartree-Fock and Kohn-Sham theory are described that, in the short term, offer the means to avoid the inherent problems of modern DFT and, in the long term, offer competitive accuracy at dramatically reduced computational costs.

  9. Inferring the electron temperature and density of shocked liquid deuterium using inelastic X-ray scattering

    Energy Technology Data Exchange (ETDEWEB)

    Regan, S P; Radha, P B; Boehly, T R; Goncharov, V N; McCrory, R L; Meyerhofer, D D; Sangster, T C; Smalyuk, V A [Laboratory for Laser Energetics, University of Rochester, 250 East River Road, Rochester, NY 14623-1299 (United States); Doeppner, T; Glenzer, S H; Landen, O L; Neumayer, P [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Falk, K; Gregori, G, E-mail: sreg@lle.rochester.ed [Oxford University, Oxford OX1 3PU (United Kingdom)

    2010-08-01

    An experiment designed to launch laser-ablation-driven shock waves (10 to 70 Mbar) in a planar liquid-deuterium target on the OMEGA Laser System and to diagnose the shocked conditions using inelastic x-ray scattering is described. The electron temperature (T{sub e}) is inferred from the Doppler-broadened Compton-downshifted peak of the noncollective ({alpha}{sub s} = 1k{lambda}{sub D} > 1) x-ray scattering for T{sub e} > T{sub Fermi}. The electron density (n{sub e}) is inferred from the downshifted plasmon peak of the collective ({alpha}{sub scatter} > 1) x-ray scattering. A cylindrical layer of liquid deuterium is formed in a cryogenic cell with 8-{mu}m-thick polyimide windows. The polyimide ablator is irradiated with peak intensities in the range of 10{sup 13} to 10{sup 15} W/cm{sup 2} and shock waves are launched. Predictions from a 1-D hydrodynamics code show the shocked deuterium has a thickness of {approx}0.1 mm with spatially uniform conditions. For the drive intensities under consideration, electron density up to {approx}5 x 10{sup 23} cm{sup -3} and electron temperature in the range of 10 to 25 eV are predicted. A laser-irradiated saran foil produces Cl Ly{sub {alpha}e}mission. The spectrally resolved x-ray scattering is recorded at 90{sup 0} for the noncollective scattering and at 40{sup 0} for the collective scattering with a highly oriented pyrolytic graphite (HOPG) crystal spectrometer and an x-ray framing camera.

  10. Geometrically necessary dislocation densities in olivine obtained using high-angular resolution electron backscatter diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Wallis, David, E-mail: davidwa@earth.ox.ac.uk [Department of Earth Sciences, University of Oxford, South Parks Road, Oxford, Oxfordshire, OX1 3AN (United Kingdom); Hansen, Lars N. [Department of Earth Sciences, University of Oxford, South Parks Road, Oxford, Oxfordshire, OX1 3AN (United Kingdom); Ben Britton, T. [Department of Materials, Imperial College London, Royal School of Mines, Exhibition Road, London SW7 2AZ (United Kingdom); Wilkinson, Angus J. [Department of Materials, University of Oxford, Parks Road, Oxford, Oxfordshire, OX1 3PH (United Kingdom)

    2016-09-15

    Dislocations in geological minerals are fundamental to the creep processes that control large-scale geodynamic phenomena. However, techniques to quantify their densities, distributions, and types over critical subgrain to polycrystal length scales are limited. The recent advent of high-angular resolution electron backscatter diffraction (HR-EBSD), based on diffraction pattern cross-correlation, offers a powerful new approach that has been utilised to analyse dislocation densities in the materials sciences. In particular, HR-EBSD yields significantly better angular resolution (<0.01°) than conventional EBSD (~0.5°), allowing very low dislocation densities to be analysed. We develop the application of HR-EBSD to olivine, the dominant mineral in Earth's upper mantle by testing (1) different inversion methods for estimating geometrically necessary dislocation (GND) densities, (2) the sensitivity of the method under a range of data acquisition settings, and (3) the ability of the technique to resolve a variety of olivine dislocation structures. The relatively low crystal symmetry (orthorhombic) and few slip systems in olivine result in well constrained GND density estimates. The GND density noise floor is inversely proportional to map step size, such that datasets can be optimised for analysing either short wavelength, high density structures (e.g. subgrain boundaries) or long wavelength, low amplitude orientation gradients. Comparison to conventional images of decorated dislocations demonstrates that HR-EBSD can characterise the dislocation distribution and reveal additional structure not captured by the decoration technique. HR-EBSD therefore provides a highly effective method for analysing dislocations in olivine and determining their role in accommodating macroscopic deformation. - Highlights: • Lattice orientation gradients in olivine were measured using HR-EBSD. • The limited number of olivine slip systems enable simple least squares inversion for GND

  11. Influence on electron energy loss spectroscopy of the niobium-substituted uranium atom: A density functional theory study

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    We present the electronic structure and electron energy loss spectroscopy (EELS) for uranium, niobium and U3Nb in which uranium is substituted by niobium. Comparing the electronic structures and optical properties for uranium, niobium and U3Nb, we found that when niobium atom replaces uranium atom in the center lattice, density of state (DOS) of U3Nb shifts downward to low energy. Niobium affects DOS forfand d electrons more than that for p and s electrons. U3Nb is similar to uranium for the electronic energy loss spectra.

  12. Density dependence of electron mobility in the accumulation mode for fully depleted SOI films

    Energy Technology Data Exchange (ETDEWEB)

    Naumova, O. V., E-mail: naumova@isp.nsc.ru; Zaitseva, E. G.; Fomin, B. I.; Ilnitsky, M. A.; Popov, V. P. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

    2015-10-15

    The electron mobility µ{sub eff} in the accumulation mode is investigated for undepleted and fully depleted double-gate n{sup +}–n–n{sup +} silicon-on-insulator (SOI) metal–oxide–semiconductor field-effect transistors (MOSFET). To determine the range of possible values of the mobility and the dominant scattering mechanisms in thin-film structures, it is proposed that the field dependence of the mobility µ{sub eff} be replaced with the dependence on the density N{sub e} of induced charge carriers. It is shown that the dependences µ{sub eff}(N{sub e}) can be approximated by the power functions µ{sub eff}(N{sub e}) ∝ N{sub e}{sup -n}, where the exponent n is determined by the chargecarrier scattering mechanism as in the mobility field dependence. The values of the exponent n in the dependences µ{sub eff}(N{sub e}) are determined when the SOI-film mode near one of its surfaces varies from inversion to accumulation. The obtained results are explained from the viewpoint of the electron-density redistribution over the SOI-film thickness and changes in the scattering mechanisms.

  13. Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems.

    Science.gov (United States)

    Giesbertz, K J H; Pernal, K; Gritsenko, O V; Baerends, E J

    2009-03-21

    Time-dependent density functional theory in its current adiabatic implementations exhibits three striking failures: (a) Totally wrong behavior of the excited state surface along a bond-breaking coordinate, (b) lack of doubly excited configurations, affecting again excited state surfaces, and (c) much too low charge transfer excitation energies. We address these problems with time-dependent density matrix functional theory (TDDMFT). For two-electron systems the exact exchange-correlation functional is known in DMFT, hence exact response equations can be formulated. This affords a study of the performance of TDDMFT in the TDDFT failure cases mentioned (which are all strikingly exhibited by prototype two-electron systems such as dissociating H(2) and HeH(+)). At the same time, adiabatic approximations, which will eventually be necessary, can be tested without being obscured by approximations in the functional. We find the following: (a) In the fully nonadiabatic (omega-dependent, exact) formulation of linear response TDDMFT, it can be shown that linear response (LR)-TDDMFT is able to provide exact excitation energies, in particular, the first order (linear response) formulation does not prohibit the correct representation of doubly excited states; (b) within previously formulated simple adiabatic approximations the bonding-to-antibonding excited state surface as well as charge transfer excitations are described without problems, but not the double excitations; (c) an adiabatic approximation is formulated in which also the double excitations are fully accounted for.

  14. Effective atomic numbers, electron densities and kinetic energy released in matter of vitamins for photon interaction

    Science.gov (United States)

    Shantappa, A.; Hanagodimath, S. M.

    2014-01-01

    Effective atomic numbers, electron densities of some vitamins (Retinol, Riboflavin, Niacin, Biotin, Folic acid, Cobalamin, Phylloquinone and Flavonoids) composed of C, H, O, N, Co, P and S have been calculated for total and partial photon interactions by the direct method for energy range 1 keV-100 GeV by using WinXCOM and kinetic energy released in matter (Kerma) relative to air is calculated in energy range of 1 keV-20 MeV. Change in effective atomic number and electron density with energy is calculated for all photon interactions. Variation of photon mass attenuation coefficients with energy are shown graphically only for total photon interaction. It is observed that change in mass attenuation coefficient with composition of different chemicals is very large below 100 keV and moderate between 100 keV and 10 MeV and negligible above 10 MeV. Behaviour of vitamins is almost indistinguishable except biotin and cobalamin because of large range of atomic numbers from 1(H) to 16 (S) and 1(H) to 27(Co) respectively. K a value shows a peak due to the photoelectric effect around K-absorption edge of high- Z constituent of compound for biotin and cobalamin.

  15. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules.

    Science.gov (United States)

    Hubert, Mickaël; Hedegård, Erik D; Jensen, Hans Jørgen Aa

    2016-05-10

    Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2, NEVPT2, and the coupled cluster based CC2 and CC3.

  16. Structural transitions in electron beam deposited Co–carbonyl suspended nanowires at high electrical current densities

    Directory of Open Access Journals (Sweden)

    Gian Carlo Gazzadi

    2015-06-01

    Full Text Available Suspended nanowires (SNWs have been deposited from Co–carbonyl precursor (Co2(CO8 by focused electron beam induced deposition (FEBID. The SNWs dimensions are about 30–50 nm in diameter and 600–850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC and hexagonal close-packed (HCP Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM analysis and by energy-dispersive X-ray (EDX spectroscopy, respectively. Current (I–voltage (V measurements with current densities up to 107 A/cm2 determine different structural transitions in the SNWs, depending on the I–V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 107 A/cm2. The role played by resistive heating and electromigration in these transitions is discussed.

  17. Structural transitions in electron beam deposited Co-carbonyl suspended nanowires at high electrical current densities.

    Science.gov (United States)

    Gazzadi, Gian Carlo; Frabboni, Stefano

    2015-01-01

    Suspended nanowires (SNWs) have been deposited from Co-carbonyl precursor (Co2(CO)8) by focused electron beam induced deposition (FEBID). The SNWs dimensions are about 30-50 nm in diameter and 600-850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC) and hexagonal close-packed (HCP) Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM) analysis and by energy-dispersive X-ray (EDX) spectroscopy, respectively. Current (I)-voltage (V) measurements with current densities up to 10(7) A/cm(2) determine different structural transitions in the SNWs, depending on the I-V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 10(7) A/cm(2). The role played by resistive heating and electromigration in these transitions is discussed.

  18. Photon mass attenuation coefficients, effective atomic numbers and electron densities of some thermoluminescent dosimetric compounds

    Indian Academy of Sciences (India)

    Shivalinge Gowda; S Krishnaveni; T Yashoda; T K Umesh; Ramakrishna Gowda

    2004-09-01

    Photon mass attenuation coefficients of some thermoluminescent dosimetric (TLD) compounds, such as LiF, CaCO3, CaSO4, CaSO4·2H2O, SrSO4, CdSO4, BaSO4, C4H6BaO4 and 3CdSO4·8H2O were determined at 279.2, 320.07, 514.0, 661.6, 1115.5, 1173.2 and 1332.5 keV in a well-collimated narrow beam good geometry set-up using a high resolution, hyper pure germanium detector. The attenuation coefficient data were then used to compute the effective atomic number and the electron density of TLD compounds. The interpolation of total attenuation cross-sections of photons of energy in elements of atomic number was performed using the logarithmic regression analysis of the data measured by the authors and reported earlier. The best-fit coefficients so obtained in the photon energy range of 279.2 to 320.07 keV, 514.0 to 661.6 keV and 1115.5 to 1332.5 keV by a piece-wise interpolation method were then used to find the effective atomic number and electron density of the compounds. These values are found to be in agreement with other available published values.

  19. Theoretical study of the central depression of nuclear charge density distribution by electron scattering

    Institute of Scientific and Technical Information of China (English)

    LIU Jian; CHU Yan-Yun; REN Zhong-Zhou; WANG Zai-Jun

    2012-01-01

    The charge form factors of elastic electron scattering for isotones with N =20 and N =28 are calculated using the phase-shift analysis method,with corresponding charge density distributions from relativistic mean-field theory.The results show that there are sharp variations at the inner parts of charge distributions with the proton number decreasing.The corresponding charge form factors are divided into two groups because of the unique properties of the s-states wave functions,though the proton numbers change uniformly in two isotonic chains.Meanwhile,the shift regularities of the minima are also discussed,and we give a clear relation between the minima of the charge form factors and the corresponding charge radii.This relation is caused by the diffraction effect of the electron.Under this conclusion,we calculate the charge density distributions and the charge form factors of the A =44 nuclei chain.The results are also useful for studying the central depression in light exotic nuclei.

  20. Influence of the electron density on the characteristics of terahertz waves generated under laser–cluster interaction

    Energy Technology Data Exchange (ETDEWEB)

    Frolov, A. A., E-mail: frolov@ihed.ras.ru [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

    2016-12-15

    A theory of generation of terahertz radiation under laser–cluster interaction, developed earlier for an overdense cluster plasma [A. A. Frolov, Plasma Phys. Rep. 42. 637 (2016)], is generalized for the case of arbitrary electron density. The spectral composition of radiation is shown to substantially depend on the density of free electrons in the cluster. For an underdense cluster plasma, there is a sharp peak in the terahertz spectrum at the frequency of the quadrupole mode of a plasma sphere. As the electron density increases to supercritical values, this spectral line vanishes and a broad maximum at the frequency comparable with the reciprocal of the laser pulse duration appears in the spectrum. The dependence of the total energy of terahertz radiation on the density of free electrons is analyzed. The radiation yield is shown to increase significantly under resonance conditions, when the laser frequency is close to the eigenfrequency of the dipole or quadrupole mode of a plasma sphere.

  1. Investigation of two-dimensional electron systems at low density on hydrogen-terminated silicon (111) surface

    Science.gov (United States)

    Hu, Binhui; Kott, Tomasz M.; Kane, B. E.

    2013-03-01

    Two-dimensional electron systems (2DESs) on hydrogen-terminated Si(111) surfaces show very high quality. The peak electron mobility of 325,000 cm2/Vs can be reached at T =90 mK and 2D electron density n2 d = 4 . 15 ×1011 cm-2, and the device shows the fractional quantum hall effect[1]. 2DESs on H-Si(111) at lower densities may exhibit new physics, because both valley degeneracy and effective mass lead to a large Wigner-Seitz radius rs at accessible densities. In these devices, phosphorus ion implantation is used to defined the contacts to the 2DESs[2]. The contacts themselves work at low temperature. However, at lower 2D electron density (ion implantation annealing parameters are adjusted to mitigate the issue. Possible measurement technique is also explored to overcome the problem.

  2. Electron Density Profile Data Contains Virtual Height/Frequency Pairs from a Profile or Profiles (Composite Months) of Ionograms

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Electron Density Profile, N(h), data set contains both individual profiles and composite months. The data consist of virtual height/frequency pairs from a...

  3. Increasing positive ion number densities below the peak of ion-electron pair production in Titan's ionosphere

    Energy Technology Data Exchange (ETDEWEB)

    Vigren, E.; Galand, M. [Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom); Shebanits, O.; Wahlund, J.-E. [Swedish Institute of Space Physics, P.O. Box 537, SE-751 21 Uppsala (Sweden); Geppert, W. D. [Department of Physics, Stockholm University, SE-10691 Stockholm (Sweden); Lavvas, P. [Groupe de Spectrométrie Moléculaire et Atmosphérique, Université Reims Champagne-Ardenne, UMR 7331, F-51687 Reims (France); Vuitton, V. [Institut de Planétologie et d' Astrophysique de Grenoble (IPAG), UJF-Grenoble/CNRS-INSU, UMR 5274, F-38041 Grenoble (France); Yelle, R. V., E-mail: erik.vigren@irfu.se [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721-0092 (United States)

    2014-05-01

    We combine derived ion-electron pair formation rates with Cassini Radio Plasma Wave Science Langmuir Probe measurements of electron and positive ion number densities in Titan's sunlit ionosphere. We show that positive ion number densities in Titan's sunlit ionosphere can increase toward significantly lower altitudes than the peak of ion-electron pair formation despite that the effective ion-electron recombination coefficient increases. This is explained by the increased mixing ratios of negative ions, which are formed by electron attachment to neutrals. While such a process acts as a sink for free electrons, the positive ions become longer-lived as the rate coefficients for ion-anion neutralization reactions are smaller than those for ion-electron dissociative recombination reactions.

  4. A global scale picture of ionospheric peak electron density changes during geomagnetic storms

    Science.gov (United States)

    Kumar, Vickal V.; Parkinson, Murray L.

    2017-04-01

    Changes in ionospheric plasma densities can affect society more than ever because of our increasing reliance on communication, surveillance, navigation, and timing technology. Models struggle to predict changes in ionospheric densities at nearly all temporal and spatial scales, especially during geomagnetic storms. Here we combine a 50 year (1965-2015) geomagnetic disturbance storm time (Dst) index with plasma density measurements from a worldwide network of 132 vertical incidence ionosondes to develop a picture of global scale changes in peak plasma density due to geomagnetic storms. Vertical incidence ionosondes provide measurements of the critical frequency of the ionospheric F2 layer (foF2), a direct measure of the peak electron density (NmF2) of the ionosphere. By dissecting the NmF2 perturbations with respect to the local time at storm onset, season, and storm intensity, it is found that (i) the storm-associated depletions (negative storm effects) and enhancements (positive storm effects) are driven by different but related physical mechanisms, and (ii) the depletion mechanism tends to dominate over the enhancement mechanism. The negative storm effects, which are detrimental to HF radio links, are found to start immediately after geomagnetic storm onset in the nightside high-latitude ionosphere. The depletions in the dayside high-latitude ionosphere are delayed by a few hours. The equatorward expansion of negative storm effects is found to be regulated by storm intensity (farthest equatorward and deepest during intense storms), season (largest in summer), and time of day (generally deeper on the nightside). In contrast, positive storm effects typically occur on the dayside midlatitude and low-latitude ionospheric regions when the storms are in the main phase, regardless of the season. Closer to the magnetic equator, moderate density enhancements last up to 40 h during the recovery phase of equinox storms, regardless of the local time. Strikingly, high

  5. Ionospheric electron density perturbations during the 7-10 March 2012 geomagnetic storm period

    Science.gov (United States)

    Belehaki, Anna; Kutiev, Ivan; Marinov, Pencho; Tsagouri, Ioanna; Koutroumbas, Kostas; Elias, Panagiotis

    2017-02-01

    From 7 to 10 March 2012 a series of magnetospheric disturbances caused perturbations in the ionospheric electron density. Analyzing the interplanetary causes in each phase of this disturbed period, in comparison with the total electron content (TEC) disturbances, we have concluded that the interplanetary solar wind controls largely the ionospheric response. An interplanetary shock detected at 0328UT on 7 March caused the formation of prompt penetrating electric fields in the dayside that transported plasma from the near-equatorial region to higher in attitudes and latitudes forming a giant plasma fountain which is part of the so-called dayside ionospheric super-fountain. The super-fountain produces an increase in TEC which is the dominant effect at middle latitude, masking the effect of the negative storm. Simultaneously, inspecting the TEC maps, we found evidence for a turbulence in TEC propagating southward probably caused by large scale travelling ionospheric disturbances (LSTIDs) linked to auroral electrojet intensification. On 8 March, a magnetospheric sudden impulse at 1130UT accompanied with strong pulsations in all interplanetary magnetic field (IMF) components and with northward Bz component during the growth phase of the storm. These conditions triggered a pronounced directly driven substorm phase during which we observe LSTID. However, the analysis of DMSP satellite observations, provided with strong evidence for Sub-Auroral Polarization Streams (SAPS) formation that erode travelling ionospheric disturbances (TID) signatures. The overall result of these mechanisms can be detected in maps of de-trended TEC, but it is difficult to identify separately each of the sources of the observed perturbations, i.e. auroral electrojet activity and LSTIDs, super-fountain and SAPS. In order to assess the capability of the ionospheric profiler called Topside Sounder Model - assisted Digisonde (TaD model) to detect such perturbations in the electron density, electron

  6. Dependence of Ionicity and Thermal Expansion Coefficient on Valence Electron Density in AIIBIVC2V Chalcopyrite Semiconductors

    Directory of Open Access Journals (Sweden)

    Amar BAHADUR

    2013-06-01

    Full Text Available A striking correlation has been found to exist between the free electron density parameter, average bond length, homoplar energy gap, heteropolar energy gap, ionicity and thermal expansion coefficient for AIIBIVC2V chalcopyrite semiconductors. The estimated values of these parameters are in good agreement with the available experimental values and theoretical findings. The electron density parameter data is the only one input data to estimate all above properties.

  7. Electron density in amplitude modulated microwave atmospheric plasma jet as determined from microwave interferometry and emission spectroscopy

    Science.gov (United States)

    Faltýnek, J.; Hnilica, J.; Kudrle, V.

    2017-01-01

    Time resolved electron density in an atmospheric pressure amplitude modulated microwave plasma jet is determined using the microwave interferometry method, refined by numerical modelling of the propagation of non-planar electromagnetic waves in the vicinity of a small diameter, dense collisional plasma filament. The results are compared to those from the Stark broadening of the {{\\text{H}}β} emission line. Both techniques show, both qualitatively and quantitatively, a similar temporal evolution of electron density during one modulation period.

  8. Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

    Science.gov (United States)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.

    2015-09-01

    Single crystals of TbPO4 were grown by high temperature solid-state reaction and identified by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic properties of TbPO4 such as the energy band structures, density of states were carried out using density functional theory (DFT). We have employed the LDA+U functional to treat the exchange correlation potential by solving Kohn-Sham equation. The calculated total and partial density of states indicate that the top of valance band is mainly built upon O-2p states and the bottom of the conduction band mostly originates from Tb-5d states. The population analysis indicates that the P-O bond was mainly covalent and Tb-O bond was mainly ionic. The emission spectrum, color coordinates and decay curve were employed to reveal the luminescence properties of TbPO4. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are investigated and analyzed. The results are discussed and compared with the available experimental data.

  9. TEMPERATURE AND ELECTRON DENSITY DIAGNOSTICS OF A CANDLE-FLAME-SHAPED FLARE

    Energy Technology Data Exchange (ETDEWEB)

    Guidoni, S. E. [NASA Goddard Space Flight Center/CUA, Code 674, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); McKenzie, D. E.; Longcope, D. W.; Yoshimura, K. [Department of Physics, Montana State University, Bozeman, MT 59717-3840 (United States); Plowman, J. E., E-mail: silvina.e.guidoni@nasa.gov [High Altitude Observatory, National Center for Atmospheric Research P.O. Box 3000, Boulder, CO 80307-3000 (United States)

    2015-02-10

    Candle-flame-shaped flares are archetypical structures that provide indirect evidence of magnetic reconnection. A flare resembling Tsuneta's famous 1992 candle-flame flare occurred on 2011 January 28; we present its temperature and electron density diagnostics. This flare was observed with Solar Dynamics Observatory/Atmospheric Imaging Assembly (SDO/AIA), Hinode/X-Ray Telescope (XRT), and Solar Terrestrial Relations Observatory Ahead (STEREO-A)/Extreme Ultraviolet Imager, resulting in high-resolution, broad temperature coverage, and stereoscopic views of this iconic structure. The high-temperature images reveal a brightening that grows in size to form a tower-like structure at the top of the posteruption flare arcade, a feature that has been observed in other long-duration events. Despite the extensive work on the standard reconnection scenario, there is no complete agreement among models regarding the nature of this high-intensity elongated structure. Electron density maps reveal that reconnected loops that are successively connected at their tops to the tower develop a density asymmetry of about a factor of two between the two legs, giving the appearance of ''half-loops''. We calculate average temperatures with a new fast differential emission measure (DEM) method that uses SDO/AIA data and analyze the heating and cooling of salient features of the flare. Using STEREO observations, we show that the tower and the half-loop brightenings are not a line-of-sight projection effect of the type studied by Forbes and Acton. This conclusion opens the door for physics-based explanations of these puzzling, recurrent solar flare features, previously attributed to projection effects. We corroborate the results of our DEM analysis by comparing them with temperature analyses from Hinode/XRT.

  10. Study of electron densities of normal and neoplastic human breast tissues by Compton scattering using synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Antoniassi, M.; Conceicao, A.L.C. [Departamento de Fisica-Faculdade de Filosofia Ciencias e Letras de Ribeirao Preto-Universidade de Sao Paulo, Ribeirao Preto, Sao Paulo (Brazil); Poletti, M.E., E-mail: poletti@ffclrp.usp.br [Departamento de Fisica-Faculdade de Filosofia Ciencias e Letras de Ribeirao Preto-Universidade de Sao Paulo, Ribeirao Preto, Sao Paulo (Brazil)

    2012-07-15

    Electron densities of 33 samples of normal (adipose and fibroglangular) and neoplastic (benign and malignant) human breast tissues were determined through Compton scattering data using a monochromatic synchrotron radiation source and an energy dispersive detector. The area of Compton peaks was used to determine the electron densities of the samples. Adipose tissue exhibits the lowest values of electron density whereas malignant tissue the highest. The relationship with their histology was discussed. Comparison with previous results showed differences smaller than 4%. - Highlights: Black-Right-Pointing-Pointer Electron density of normal and neoplastic breast tissues was measured using Compton scattering. Black-Right-Pointing-Pointer Monochromatic synchrotron radiation was used to obtain the Compton scattering data. Black-Right-Pointing-Pointer The area of Compton peaks was used to determine the electron densities of samples. Black-Right-Pointing-Pointer Adipose tissue shows the lowest electron density values whereas the malignant tissue the highest. Black-Right-Pointing-Pointer Comparison with previous results showed differences smaller than 4%.

  11. Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations

    Science.gov (United States)

    Endo, Kazunaka

    2016-02-01

    In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.

  12. Analytical thermal modelling of multilayered active embedded chips into high density electronic board

    Directory of Open Access Journals (Sweden)

    Monier-Vinard Eric

    2013-01-01

    Full Text Available The recent Printed Wiring Board embedding technology is an attractive packaging alternative that allows a very high degree of miniaturization by stacking multiple layers of embedded chips. This disruptive technology will further increase the thermal management challenges by concentrating heat dissipation at the heart of the organic substrate structure. In order to allow the electronic designer to early analyze the limits of the power dissipation, depending on the embedded chip location inside the board, as well as the thermal interactions with other buried chips or surface mounted electronic components, an analytical thermal modelling approach was established. The presented work describes the comparison of the analytical model results with the numerical models of various embedded chips configurations. The thermal behaviour predictions of the analytical model, found to be within ±10% of relative error, demonstrate its relevance for modelling high density electronic board. Besides the approach promotes a practical solution to study the potential gain to conduct a part of heat flow from the components towards a set of localized cooled board pads.

  13. A new version of the NeQuick ionosphere electron density model

    Science.gov (United States)

    Nava, B.; Coïsson, P.; Radicella, S. M.

    2008-12-01

    NeQuick is a three-dimensional and time dependent ionospheric electron density model developed at the Aeronomy and Radiopropagation Laboratory of the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy and at the Institute for Geophysics, Astrophysics and Meteorology of the University of Graz, Austria. It is a quick-run model particularly tailored for trans-ionospheric applications that allows one to calculate the electron concentration at any given location in the ionosphere and thus the total electron content (TEC) along any ground-to-satellite ray-path by means of numerical integration. Taking advantage of the increasing amount of available data, the model formulation is continuously updated to improve NeQuick capabilities to provide representations of the ionosphere at global scales. Recently, major changes have been introduced in the model topside formulation and important modifications have also been introduced in the bottomside description. In addition, specific revisions have been applied to the computer package associated to NeQuick in order to improve its computational efficiency. It has therefore been considered appropriate to finalize all the model developments in a new version of the NeQuick. In the present work the main features of NeQuick 2 are illustrated and some results related to validation tests are reported.

  14. Unconventional superconductivity in low density electron systems and conventional superconductivity in hydrogen metallic alloys

    Science.gov (United States)

    Kagan, M. Yu.

    2016-06-01

    In this short review, we first discuss the results, which are mainly devoted to the generalizations of the famous Kohn-Luttinger mechanism of superconductivity in purely repulsive fermion systems at low electron densities. In the context of repulsive- U Hubbard model and Shubin-Vonsovsky model we consider briefly the superconducting phase diagrams and the symmetries of the order parameter in novel strongly correlated electron systems including idealized monolayer and bilayer graphene. We stress that purely repulsive fermion systems are mainly the subject of unconventional low-temperature superconductivity. To get the high temperature superconductivity in cuprates (with T C of the order of 100 K) we should proceed to the t-J model with the van der Waals interaction potential and the competition between short-range repulsion and long-range attraction. Finally we note that to describe superconductivity in metallic hydrogen alloys under pressure (with T C of the order of 200 K) it is reasonable to reexamine more conventional mechanisms connected with electron-phonon interaction. These mechanisms arise in the attractive- U Hubbard model with static onsite or intersite attractive potential or in more realistic theories (which include retardation effects) such as Migdal-Eliashberg strong coupling theory or even Fermi-Bose mixture theory of Ranninger et al. and its generalizations.

  15. Electron Density Dropout Near Enceladus in the Context of Water-Vapor and Water-Ice

    Science.gov (United States)

    Farrell, W. M.; Kurth, W. S.; Gurnett, D. A.; Johnson, R. E.; Kaiser, M. L.; Wahlund, J.-E.; Waite, J. H., Jr.

    2009-01-01

    On 12 March 2008, the Cassini spacecraft made a close encounter with the Saturnian moon Enceladus, passing within 52 km of the moon. The spacecraft trajectory was intentionally-oriented in a southerly direction to create a close alignment with the intense water-dominated plumes emitted from the south polar region. During the passage, the Cassini Radio and Plasma Wave System (RPWS) detected two distinct radio signatures: 1) Impulses associated with small water-ice dust grain impacts and 2) an upper hybrid (UH) resonance emission that both intensified and displayed a sharp frequency decrease in the near-vicinity of the moon. The frequency decrease of the UH emission is associated with an unexpectedly sharp decrease in electron density from approximately 90 el/cubic cm to below 20 el/cubic cm that occurs on a time scale of a minute near the closest encounter with the moon. In this work, we consider a number of scenarios to explain this sharp electron dropout, but surmise that electron absorption by ice grains is the most likely process.

  16. Carbon Nanotubes with Tailored Density of Electronic States for Electrochemical Applications.

    Science.gov (United States)

    Song, Yingpan; Hu, Huifang; Feng, Miao; Zhan, Hongbing

    2015-11-25

    The density of electronic states (DOS) is an intrinsic electronic property that works conclusively in the electrochemistry of carbon materials. However, seldom has it been reported how the DOS at the Fermi level influences the electrochemical activity. In this work, we synthesized partially and fully unzipped carbon nanotubes by longitudinally unzipping pristine carbon nanotubes (CNTs). We then studied the electrochemical activity and biosensitivity of carbon materials by means of the CNTs and their derivatives to elucidate the effect of the DOS on their electrochemical performances. Tailoring of the DOS for the CNT derivatives could be conveniently realized by varying the sp(2)/sp(3) ratio (i.e., graphite concentration) through manipulating the oxidative unzipping degree. Despite the diverse electron transfer mechanisms and influence factors of the four investigated redox probes (IrCl6(2-), [Fe(CN)6](3-), Fe(3+), and ascorbic acid), the CNT derivatives exhibited consistent kinetic behaviors, wherein CNTs with a high DOS showed superior electrochemical response compared with partially and fully unzipped carbon nanotubes. For biological detection, the CNTs could simultaneously distinguish ascorbic acid, dopamine, and uric acid, while the three CNT derivatives could all differentiate phenethylamine and epinephrine existed in the newborn calf serum. Moreover, the three CNT derivatives all presented wide linear detection ranges with high sensitivities for dopamine, phenethylamine, and epinephrine.

  17. Ballistic rectification in an asymmetric Si/SiGe cross junction with modulated electron density

    Energy Technology Data Exchange (ETDEWEB)

    Salloch, Daniel; Wieser, Ulrich; Kunze, Ulrich [Werkstoffe und Nanoelektronik, Ruhr-Universitaet Bochum (Germany); Hackbarth, Thomas [DaimlerChrysler Forschungszentrum Ulm (Germany)

    2010-07-01

    We demonstrate a substantial efficiency increase in an injection-type ballistic rectifier due to a modulated electron density in its active region. The rectifier is a nanoscale four-terminal {psi}-shaped cross junction fabricated from a high-mobility Si/SiGe heterostructure. Two nanoscale Schottky gates are locally deposited on top of the central stem above and below the cross junction. In addition to the inertial-ballistic rectified voltage, which will develop between the upper and lower end of the central stem if a current is injected between the branches, a hot-electron thermopower voltage establishes across the saddle-point potential formed below the local gate for negative gate-voltages. At T=4.2 K we observe an increase of the rectified signal due to the superposed hot-electron thermopower for negative gate voltages. Depending on the position of the constriction in the stem, a sign reversal of the output signal is also demonstrated. Both signals are experimentally separated in a modified device geometry.

  18. Density functional theory study of mixed-phase TiO₂: heterostructures and electronic properties.

    Science.gov (United States)

    Li, Wei-Kun; Hu, Peijun; Lu, Guanzhong; Gong, Xue-Qing

    2014-04-01

    In this work, density functional theory calculations have been performed to study the geometric, electronic, and energetic properties of two-phase TiO₂ composites built by joining two single-phase TiO₂ slabs, aiming at verifying possible improvement of the photo-activities of the composites through phase separation of excitons. We find that such desired electronic properties can be determined by several factors. When both the HOMO and LUMO levels of one of the two single-phase TiO₂ slabs are higher than the corresponding ones of the other, the composite may have native electronic structures with phase-separated HOMO-LUMO states, especially when the two slabs exhibit highly matched surface lattices. For those pairs of TiO₂ slabs with the HOMO and LUMO levels of one phase being within the range of those of the other, though the energetically favored composite give HOMO-LUMO states within one phase, one may still be able to separate them and move the HOMO state to the interface region by destabilizing the interactions between the two slabs.

  19. Beam energy distribution influences on density modulation efficiency in seeded free-electron lasers

    CERN Document Server

    Wang, Guanglei; Deng, Haixiao; Zhang, Weiqing; Wu, Guorong; Dai, Dongxu; Wang, Dong; Zhao, Zhentang; Yang, Xueming

    2015-01-01

    The beam energy spread at the entrance of undulator system is of paramount importance for efficient density modulation in high-gain seeded free-electron lasers (FELs). In this paper, the dependences of high harmonic micro-bunching in the high-gain harmonic generation (HGHG), echo-enabled harmonic generation (EEHG) and phase-merging enhanced harmonic generation (PEHG) schemes on the electron energy spread distribution are studied. Theoretical investigations and multi-dimensional numerical simulations are applied to the cases of uniform and saddle beam energy distributions and compared to a traditional Gaussian distribution. It shows that the uniform and saddle electron energy distributions significantly enhance the performance of HGHG-FELs, while they almost have no influence on EEHG and PEHG schemes. A numerical example demonstrates that, with about 84keV RMS uniform and/or saddle slice energy spread, the 30th harmonic radiation can be directly generated by a single-stage seeding scheme for a soft x-ray FEL f...

  20. Exploring the Interaction Natures in Plutonyl (VI Complexes with Topological Analyses of Electron Density

    Directory of Open Access Journals (Sweden)

    Jiguang Du

    2016-04-01

    Full Text Available The interaction natures between Pu and different ligands in several plutonyl (VI complexes are investigated by performing topological analyses of electron density. The geometrical structures in both gaseous and aqueous phases are obtained with B3LYP functional, and are generally in agreement with available theoretical and experimental results when combined with all-electron segmented all-electron relativistic contracted (SARC basis set. The Pu– O y l bond orders show significant linear dependence on bond length and the charge of oxygen atoms in plutonyl moiety. The closed-shell interactions were identified for Pu-Ligand bonds in most complexes with quantum theory of atoms in molecules (QTAIM analyses. Meanwhile, we found that some Pu–Ligand bonds, like Pu–OH−, show weak covalent. The interactive nature of Pu–ligand bonds were revealed based on the interaction quantum atom (IQA energy decomposition approach, and our results indicate that all Pu–Ligand interactions is dominated by the electrostatic attraction interaction as expected. Meanwhile it is also important to note that the quantum mechanical exchange-correlation contributions can not be ignored. By means of the non-covalent interaction (NCI approach it has been found that some weak and repulsion interactions existed in plutonyl(VI complexes, which can not be distinguished by QTAIM, can be successfully identified.

  1. Beam energy distribution influences on density modulation efficiency in seeded free-electron lasers

    Directory of Open Access Journals (Sweden)

    Guanglei Wang

    2015-06-01

    Full Text Available The beam energy spread at the entrance of an undulator system is of paramount importance for efficient density modulation in high-gain seeded free-electron lasers (FELs. In this paper, the dependences of high harmonic bunching efficiency in high-gain harmonic generation (HGHG, echo-enabled harmonic generation (EEHG and phase-merging enhanced harmonic generation (PEHG schemes on the electron beam energy spread distribution are studied. Theoretical investigations and multidimensional numerical simulations are applied to the cases of uniform and saddle beam energy distributions and compared to a traditional Gaussian distribution. It shows that the uniform and saddle electron energy distributions significantly enhance the bunching performance of HGHG FELs, while they almost have no influence on EEHG and PEHG schemes. A further start-to-end simulation example demonstrated that, with the saddle distribution of sliced beam energy spread controlled by a laser heater, the 30th harmonic can be directly generated by a single-stage HGHG scheme for a soft x-ray FEL facility.

  2. Direct observation of many-body charge density oscillations in a two-dimensional electron gas

    Science.gov (United States)

    Sessi, Paolo; Silkin, Vyacheslav M.; Nechaev, Ilya A.; Bathon, Thomas; El-Kareh, Lydia; Chulkov, Evgueni V.; Echenique, Pedro M.; Bode, Matthias

    2015-10-01

    Quantum interference is a striking manifestation of one of the basic concepts of quantum mechanics: the particle-wave duality. A spectacular visualization of this effect is the standing wave pattern produced by elastic scattering of surface electrons around defects, which corresponds to a modulation of the electronic local density of states and can be imaged using a scanning tunnelling microscope. To date, quantum-interference measurements were mainly interpreted in terms of interfering electrons or holes of the underlying band-structure description. Here, by imaging energy-dependent standing-wave patterns at noble metal surfaces, we reveal, in addition to the conventional surface-state band, the existence of an `anomalous' energy band with a well-defined dispersion. Its origin is explained by the presence of a satellite in the structure of the many-body spectral function, which is related to the acoustic surface plasmon. Visualizing the corresponding charge oscillations provides thus direct access to many-body interactions at the atomic scale.

  3. Commensurate and incommensurate spin-density waves in heavy electron systems

    Directory of Open Access Journals (Sweden)

    P. Schlottmann

    2016-05-01

    Full Text Available The nesting of the Fermi surfaces of an electron and a hole pocket separated by a nesting vector Q and the interaction between electrons gives rise to itinerant antiferromagnetism. The order can gradually be suppressed by mismatching the nesting and a quantum critical point (QCP is obtained as the Néel temperature tends to zero. The transfer of pairs of electrons between the pockets can lead to a superconducting dome above the QCP (if Q is commensurate with the lattice, i.e. equal to G/2. If the vector Q is not commensurate with the lattice there are eight possible phases: commensurate and incommensurate spin and charge density waves and four superconductivity phases, two of them with modulated order parameter of the FFLO type. The renormalization group equations are studied and numerically integrated. A re-entrant SDW phase (either commensurate or incommensurate is obtained as a function of the mismatch of the Fermi surfaces and the magnitude of |Q − G/2|.

  4. Noncovalent interactions from electron density topology and solvent effects on spectral properties of Schiff bases

    Science.gov (United States)

    Gandhimathi, S.; Balakrishnan, C.; Theetharappan, M.; Neelakantan, M. A.; Venkataraman, R.

    2017-03-01

    Two Schiff bases were prepared by the condensation of o-allyl substituted 2,4-dihydroxy acetophenone with 1,2-diaminopropane (L1) and ethanediamine (L2) and characterized by elemental analysis, and ESI-MS, IR, UV-Vis, 1H and 13C NMR spectral techniques. The effect of solvents with respect to different polarities on UV-Vis and emission spectra of L1 and L2 was investigated at room temperature show that the compounds exist in keto and enol forms in solution and may be attributed to the intramolecular proton transfer in the ground state. The solute-solvent interactions, change in dipole moment and solvatochromic properties of the compounds were studied based on the solvent polarity parameters. For L1 and L2, the ground and excited state electronic structure calculations were carried out by DFT and TD-DFT at B3LYP/6-311G (d,p) level, respectively. The IR, NMR and electronic absorption spectra computed were compared with the experimental observations. The intramolecular charge transfer within the molecule is evidenced from the HOMO and LUMO energy levels and surface analysis. The noncovalent interactions like hydrogen bonding and van der Waals interactions were identified from the molecular geometry and electron localization function. These interactions in molecules have been studied by using reduced density gradient and graphed by Multiwfn.

  5. Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional

    Science.gov (United States)

    Ferri, Nicola; Distasio, Robert A., Jr.; Ambrosetti, Alberto; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre

    2015-03-01

    Ubiquitous long-range van der Waals (vdW) interactions play a fundamental role in the structure and stability of a wide range of systems. Within the DFT framework, the vdW energy represents a crucial, but tiny part of the total energy, hence its influence on the electronic density, n (r) , and electronic properties is typically assumed to be rather small. Here, we address this question via a fully self-consistent (SC) implementation of the interatomic Tkatchenko-Scheffler vdW functional and its extension to surfaces. Self-consistency leads to large changes in the binding energies and electrostatic moments of highly polarizable alkali metal dimers. For some metal surfaces, vdW interactions increase dipole moments and induce non-trivial charge rearrangements, leading to visible changes in the metal workfunctions. Similar behavior is observed for molecules adsorbed on metals. Our study reveals a non-trivial connection between electrostatics and long-range electron correlation effects.

  6. 4-Arylflavan-3-ols as Proanthocyanidin Models: Absolute Configuration via Density Functional Calculation of Electronic Circular Dichroism

    Science.gov (United States)

    Density functional theory/B3LYP has been employed to optimize the conformations of selected 4-arylflavan-3-ols and their phenolic methyl ether 3-O-acetates. The electronic circular dichroism spectra of the major conformers have been calculated using time-dependent density functional theory to valida...

  7. Mesospheric observations with the EISCAT UHF radar during polar cap absorption events: 1. Electron densities and negative ions

    Energy Technology Data Exchange (ETDEWEB)

    Collis, P.N. (EISCAT Scientific Association Kiruna (SE)); Rietveld, M.T. (EISCAT Scientific Association, Ramfjordbotn, (NO))

    1990-12-01

    Observations of mesospheric electron density were obtained by the EISCAT UHF radar during several polar cap absorption events (PCA's) in 1989. Both the latitudinal extent and the detailed vertical distribution of the excess ionisation were determined. Continuous observations over more than two days during one event allowed an investigation of the variations in electron density during four twilight intervals. It is shown that at sunrise, at heights above 70 km, electrons are released by ultraviolet photodetachment of a high-affinity negative ion, which may be NO{sub 3}{sup -}. Below 66 km altitude, the increase of electron density is delayed by about 30 min, indicating that the time taken for neutral oxygen species to build up is a controlling factor in producing the free electrons at these heights. Both these processes are operative between 66 and 70 km altitude. Nighttime profiles of the ratio of negative ion number density to electron number density are deduced, and empirical relationships of electron concentration at heights between 60 and 70 km are determined as a function of simultaneously observed proton flux.

  8. A New Measurement of the Electron Density in the Local Interstellar Medium

    Science.gov (United States)

    Wood, Brian E.; Linsky, Jeffrey L.

    1997-01-01

    Using the echelle-A grating of the Goddard High-Resolution Spectrograph, we have observed the C II λλ1335, 1336 emission lines of the nearby (d = 13.3 pc) star system Capella (G8 III + G1 III). Interstellar C II absorption features are detected within both stellar emission lines. The ground-state and excited-state C II column densities derived from these absorption lines imply an electron density of ne = 0.11+0.12-0.06 cm-3 in the local interstellar medium (LISM). Unlike previous derivations of ne from Mg II/Mg I ratios, the density suggested by the C II lines is independent of assumptions about ionization equilibrium. Current estimates of the H I density in the LISM are in the range 0.1-0.2 cm-3. The He I/H I ratio toward the white dwarf G191-B2B, which is only 7° from Capella, has been measured to be He I/H I = 0.068-0.082 from the Extreme-Ultraviolet Explorer data. These results indicate hydrogen and helium ionization fractions toward Capella of X(H) = 0.45 +/- 0.25 and X(He) = 0.57 +/- 0.23, respectively, confirming that hydrogen and helium are substantially ionized in the LISM. Based on observations with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy Inc., under NASA contract NAS5-26555.

  9. An analysis of the temperature dependence of the electron density in CdGeAs sub 2

    CERN Document Server

    Borisenko, S I

    2001-01-01

    Analysis of temperature dependence of electron density in single crystals grown by a new method has been performed. Values of concentration of intrinsic defects and the energy of activation is calculated. It is shown, that the energy of activation has a resonant character, and concentration of intrinsic defects in the investigated range of temperatures 10-500 K considerably exceeds the concentration of electrons

  10. Electron density profiles in the nighttime high-latitude lower ionosphere, artificially disturbed by high-power radio waves

    Science.gov (United States)

    Gokov, A. M.; Martynenko, S. I.; Misiura, V. A.; Piven, L. A.; Somov, V. G.; Fedorenko, Iu. P.; Chernogor, L. F.; Shemet, A. S.

    1982-10-01

    The method of partial reflections detected increases of electron temperature to 50% at heights of 67-71 km. The electron density decreased under the effect of high-power radio waves (9 MW effective pulse power) by 30-40% at 68-72 km, while it increased by several tens of percent at 76-85 km.

  11. Experimental evidence of excited electron number density and temperature effects on electron-phonon coupling in gold films

    Energy Technology Data Exchange (ETDEWEB)

    Giri, Ashutosh; Gaskins, John T.; Foley, Brian M.; Cheaito, Ramez; Hopkins, Patrick E., E-mail: phopkins@virginia.edu [Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States)

    2015-01-28

    The electronic transport properties of metals with weak electron-phonon coupling can be influenced by non-thermal electrons. Relaxation processes involving non-thermal electrons competing with the thermalized electron system have led to inconsistencies in the understanding of how electrons scatter and relax with the less energetic lattice. Recent theoretical and computational works have shown that the rate of energy relaxation with the metallic lattice will change depending on the thermalization state of the electrons. Even though 20 years of experimental works have focused on understanding and isolating these electronic relaxation mechanisms with short pulsed irradiation, discrepancies between these existing works have not clearly answered the fundamental question of the competing effects between non-thermal and thermal electrons losing energy to the lattice. In this work, we demonstrate the ability to measure the electron relaxation for varying degrees of both electron-electron and electron-phonon thermalization. This series of measurements of electronic relaxation over a predicted effective electron temperature range up to ∼3500 K and minimum lattice temperatures of 77 K validate recent computational and theoretical works that theorize how a nonequilibrium distribution of electrons transfers energy to the lattice. Utilizing this wide temperature range during pump-probe measurements of electron-phonon relaxation, we explain discrepancies in the past two decades of literature of electronic relaxation rates. We experimentally demonstrate that the electron-phonon coupling factor in gold increases with increasing lattice temperature and laser fluences. Specifically, we show that at low laser fluences corresponding to small electron perturbations, energy relaxation between electrons and phonons is mainly governed by non-thermal electrons, while at higher laser fluences, non-thermal electron scattering with the lattice is less influential on the energy relaxation

  12. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

    Science.gov (United States)

    Simon, Sílvia; Duran, Miquel

    1997-08-01

    Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

  13. Reconstruction of the ionospheric 3D electron density distribution by assimilation of ionosonde measurements and operational TEC estimations

    Science.gov (United States)

    Gerzen, Tatjana; Wilken, Volker; Jakowski, Norbert; Hoque, Mainul M.

    2013-04-01

    New methods to generate maps of the F2 layer peak electron density of the ionosphere (NmF2) and to reconstruct the ionospheric 3D electron density distribution will be presented. For validation, reconstructed NmF2 maps will be compared with peak electron density measurements from independent ionosonde stations. The ionosphere is the ionized part of the upper Earth's atmosphere lying between about 50 km and 1000 km above the Earth's surface. From the applications perspective the electron density, Ne, is certainly one of the most important parameters of the ionosphere because of its strong impact on radio signal propagation. Especially the critical frequency, foF2, which is related to the F2 layer peak electron density, NmF2, according to the equation NmF2-m3 = 1.24 ? 1010(foF2-MHz)2 and builds the lower limit for the maximum usable frequency MUF, is of particular interest with regard to the HF radio communication applications. In a first order approximation the ionospheric delay of transionospheric radio waves of frequency f is proportional to 1-f2 and to the integral of the electron density (total electron content - TEC) along the ray path. Thus, the information about the total electron content along the receiver-to-satellite ray path can be obtained from the dual frequency measurements permanently transmitted by GNSS satellites. As data base for our reconstruction approaches we use the vertical sounding measurements of the ionosonde stations providing foF2 and routinely generated TEC maps in SWACI (http://swaciweb.dlr.de) at DLR Neustrelitz. The basic concept of our approach is the following one: To reconstruct NmF2 maps we assimilate the ionosonde data into the global Neustrelitz F2 layer Peak electron Density Model (NPDM) by means of a successive corrections method. The TEC maps are produced by assimilating actual ground based GPS measurements providing TEC into an operational version of Neustrelitz TEC Model (NTCM). Finally, the derived NmF2 and TEC maps in

  14. Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources

    Science.gov (United States)

    Odorici, F.; Malferrari, L.; Montanari, A.; Rizzoli, R.; Mascali, D.; Castro, G.; Celona, L.; Gammino, S.; Neri, L.

    2016-02-01

    Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to "screen" the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used, as explained by plasma diffusion models.

  15. Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Odorici, F., E-mail: fabrizio.odorici@bo.infn.it; Malferrari, L.; Montanari, A. [INFN—Bologna, Viale B. Pichat, 6/2, 40127 Bologna (Italy); Rizzoli, R. [INFN—Bologna, Viale B. Pichat, 6/2, 40127 Bologna (Italy); CNR–Istituto per la Microelettronica ed i Microsistemi, Via Gobetti 101, 40129 Bologna (Italy); Mascali, D.; Castro, G.; Celona, L.; Gammino, S.; Neri, L. [INFN–Laboratori Nazionali del Sud, Via S. Sofia 62, 95125 Catania (Italy)

    2016-02-15

    Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to “screen” the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used, as explained by plasma diffusion models.

  16. Stationary Conditions of the Electron Density Along the Reaction Path: Connection with Conceptual DFT and Information Theory.

    Science.gov (United States)

    Gonzalez, Carlos A; Squitieri, Emilio; Franco, Hector J; Rincon, Luis C

    2017-01-26

    The Kohn-Sham density functional theory (DFT) formalism has been used to investigate the influence of the stationary behavior of the electron density (ρ(r⃗;s)) along a minimum energy path on the corresponding stationary conditions observed in the total potential energy of the reactive system, information theory measures (Shannon information entropy and Onicescu information energy), and chemical reactivity indexes (the chemical hardness). The theoretical treatment presented in this work, combined with DFT calculations on 3 different test reactions: Ḣ' + H2, Ḣ' + CH4 and H(-) + CH4, suggest that for any reactive system, properties that can be cast as a functional of the electron density, must exhibit stationary points along the IRC path modulated by the corresponding stationary behavior of the electron density.

  17. Effects of Nb and Si on densities of valence electrons in bulk and defects of Fe3Al alloys

    Institute of Scientific and Technical Information of China (English)

    邓文; 钟夏平; 黄宇阳; 熊良钺; 王淑荷; 郭建亭; 龙期威

    1999-01-01

    Positron lifetime measurements have been performed in binary Fe3Al and Fe3Al doping with Nb or Si alloys. The densities of valence electrons of the bulk and microdefects in all tested samples have been calculated by using the positron lifetime parameters. Density of valence electron is low in the bulk of Fe3Al alloy. It indicates that, the 3d electrons in a Fe atom have strong-localized properties and tend to form covalent bonds with Al atoms, and the bonding nature in Fe3Al is a mixture of metallic and covalent bonds. The density of valence electron is very low in the defects of Fe3Al grain boundary, which makes the bonding cohesion in grain boundary quite weak. The addition of Si to Fe3Al gives rise to the decrease of the densities of valence electrons in the bulk and the grain boundary thus the metallic bonding cohesion. This makes the alloy more brittle. The addition of Nb to Fe3Al results in the decrease of the ordering energy of the alloy and increases the density of valence electron and th

  18. An evaluation of International Reference Ionosphere electron density in the polar cap and cusp using EISCAT Svalbard radar measurements

    Science.gov (United States)

    Merete Bjoland, Lindis; Belyey, Vasyl; Løvhaug, Unni Pia; La Hoz, Cesar

    2016-09-01

    Incoherent scatter radar measurements are an important source for studies of ionospheric plasma parameters. In this paper the EISCAT Svalbard radar (ESR) long-term database is used to evaluate the International Reference Ionosphere (IRI) model. The ESR started operations in 1996, and the accumulated database up to 2012 thus covers 16 years, giving an overview of the ionosphere in the polar cap and cusp during more than one solar cycle. Data from ESR can be used to obtain information about primary plasma parameters: electron density, electron and ion temperature, and line-of-sight plasma velocity from an altitude of about 50 and up to 1600 km. Monthly averages of electron density and temperature and ion temperature and composition are also provided by the IRI model from an altitude of 50 to 2000 km. We have compared electron density data obtained from the ESR with the predicted electron density from the IRI-2016 model. Our results show that the IRI model in general fits the ESR data well around the F2 peak height. However, the model seems to underestimate the electron density at lower altitudes, particularly during winter months. During solar minimum the model is also less accurate at higher altitudes. The purpose of this study is to validate the IRI model at polar latitudes.

  19. Electron density distribution and bonding in ZnSe and PbSe using maximum entropy method (MEM)

    Indian Academy of Sciences (India)

    K S Syed Ali; R Saravanan; S Israel; R K Rajaram

    2006-04-01

    The study of electronic structure of materials and bonding is an important part of material characterization. The maximum entropy method (MEM) is a powerful tool for deriving accurate electron density distribution in crystalline materials using experimental data. In this paper, the attention is focused on producing electron density distribution of ZnSe and PbSe using JCPDS X-ray powder diffraction data. The covalent/ionic nature of the bonding and the interaction between the atoms are clearly revealed by the MEM maps. The mid bond electron densities between atoms in these systems are found to be 0.544 e/Å3 and 0.261 e/Å3, respectively for ZnSe and PbSe. The bonding in these two systems has been studied using two-dimensional MEM electron density maps on the (100) and (110) planes, and the one-dimensional electron density profiles along [100], [110] and [111] directions. The thermal parameters of the individual atoms have also been reported in this work. The algorithm of the MEM procedure has been presented.

  20. Characteristics of recycled and electron beam irradiated high density polyethylene samples

    Energy Technology Data Exchange (ETDEWEB)

    Cardoso, Jessica R.; Gabriel, Leandro; Geraldo, Aurea B.C.; Moura, Eduardo, E-mail: jrcardoso@ipen.br, E-mail: lgabriell@gmail.com, E-mail: ageraldo@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2015-07-01

    Polymers modification by irradiation is a well-known process that allows degradation and cross-linking in concurrent events; this last is expected when an increase of mechanical properties is required. Actually, the interest of recycling and reuse of polymeric material is linked to the increase of plastics ending up in waste streams. Therefore, these both irradiation and recycling process may be conducted to allow a new use to this material that would be discarded by an improvement of its mechanical properties. In this work, the High Density Polyethylene (HDPE) matrix has been recycled five times from original substrate. The electron beam irradiation process was applied from 50 kGy to 200 kGy in both original and recycled samples; in this way, mechanical properties and thermal characteristics were evaluated. The results of applied process and material characterization are discussed. (author)