Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

NASA Astrophysics Data System (ADS)

Zhu, Jianjun; Wang, Jianji; Stell, George

2006-10-01

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying the solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.

Detection of a strongly negative surface potential at Saturn's moon Hyperion.

PubMed

Nordheim, T A; Jones, G H; Roussos, E; Leisner, J S; Coates, A J; Kurth, W S; Khurana, K K; Krupp, N; Dougherty, M K; Waite, J H

2014-10-28

On 26 September 2005, Cassini conducted its only close targeted flyby of Saturn's small, irregularly shaped moon Hyperion. Approximately 6 min before the closest approach, the electron spectrometer (ELS), part of the Cassini Plasma Spectrometer (CAPS) detected a field-aligned electron population originating from the direction of the moon's surface. Plasma wave activity detected by the Radio and Plasma Wave instrument suggests electron beam activity. A dropout in energetic electrons was observed by both CAPS-ELS and the Magnetospheric Imaging Instrument Low-Energy Magnetospheric Measurement System, indicating that the moon and the spacecraft were magnetically connected when the field-aligned electron population was observed. We show that this constitutes a remote detection of a strongly negative (∼ -200 V) surface potential on Hyperion, consistent with the predicted surface potential in regions near the solar terminator.

Alternating electron and proton transfer steps in photosynthetic water oxidation

PubMed Central

Klauss, André; Haumann, Michael; Dau, Holger

2012-01-01

Water oxidation by cyanobacteria, algae, and plants is pivotal in oxygenic photosynthesis, the process that powers life on Earth, and is the paradigm for engineering solar fuel–production systems. Each complete reaction cycle of photosynthetic water oxidation requires the removal of four electrons and four protons from the catalytic site, a manganese–calcium complex and its protein environment in photosystem II. In time-resolved photothermal beam deflection experiments, we monitored apparent volume changes of the photosystem II protein associated with charge creation by light-induced electron transfer (contraction) and charge-compensating proton relocation (expansion). Two previously invisible proton removal steps were detected, thereby filling two gaps in the basic reaction-cycle model of photosynthetic water oxidation. In the S2 → S3 transition of the classical S-state cycle, an intermediate is formed by deprotonation clearly before electron transfer to the oxidant (). The rate-determining elementary step (τ, approximately 30 µs at 20 °C) in the long-distance proton relocation toward the protein–water interface is characterized by a high activation energy (Ea = 0.46 ± 0.05 eV) and strong H/D kinetic isotope effect (approximately 6). The characteristics of a proton transfer step during the S0 → S1 transition are similar (τ, approximately 100 µs; Ea = 0.34 ± 0.08 eV; kinetic isotope effect, approximately 3); however, the proton removal from the Mn complex proceeds after electron transfer to . By discovery of the transient formation of two further intermediate states in the reaction cycle of photosynthetic water oxidation, a temporal sequence of strictly alternating removal of electrons and protons from the catalytic site is established. PMID:22988080

Alternating electron and proton transfer steps in photosynthetic water oxidation.

PubMed

Klauss, André; Haumann, Michael; Dau, Holger

2012-10-02

Water oxidation by cyanobacteria, algae, and plants is pivotal in oxygenic photosynthesis, the process that powers life on Earth, and is the paradigm for engineering solar fuel-production systems. Each complete reaction cycle of photosynthetic water oxidation requires the removal of four electrons and four protons from the catalytic site, a manganese-calcium complex and its protein environment in photosystem II. In time-resolved photothermal beam deflection experiments, we monitored apparent volume changes of the photosystem II protein associated with charge creation by light-induced electron transfer (contraction) and charge-compensating proton relocation (expansion). Two previously invisible proton removal steps were detected, thereby filling two gaps in the basic reaction-cycle model of photosynthetic water oxidation. In the S(2) → S(3) transition of the classical S-state cycle, an intermediate is formed by deprotonation clearly before electron transfer to the oxidant (Y Z OX). The rate-determining elementary step (τ, approximately 30 µs at 20 °C) in the long-distance proton relocation toward the protein-water interface is characterized by a high activation energy (E(a) = 0.46 ± 0.05 eV) and strong H/D kinetic isotope effect (approximately 6). The characteristics of a proton transfer step during the S(0) → S(1) transition are similar (τ, approximately 100 µs; E(a) = 0.34 ± 0.08 eV; kinetic isotope effect, approximately 3); however, the proton removal from the Mn complex proceeds after electron transfer to . By discovery of the transient formation of two further intermediate states in the reaction cycle of photosynthetic water oxidation, a temporal sequence of strictly alternating removal of electrons and protons from the catalytic site is established.

Two types of electron events in solar flares

NASA Technical Reports Server (NTRS)

Daibog, E. I.; Kurt, V. G.; Logachev, Y. I.; Stolpovsky, V. G.

1985-01-01

The fluxes and spectra of the flare electrons measured on board Venera-I3 and I4 space probes are compared with the parameters of the hard (E sub x approximately 55 keV) and thermal X-ray bursts. The electron flux amplitude has been found to correlate with flare importance in the thermal X-ray range (r approximately 0.8). The following two types of flare events have been found in the electron component of SCR. The electron flux increase is accompanied by a hard X-ray burst and the electron spectrum index in the approximately 25 to 200 keV energy range is gamma approximately 2 to 3. The electron flux increase is not accompanied by a hard X-ray burst and the electron spectrum is softer (Delta gamma approximately 0.7 to 1.0).

Acceleration of electrons and ions by strong lower-hybrid turbulence in solar flares

NASA Technical Reports Server (NTRS)

Spicer, D. S.; Bingham, R.; Su, J. J.; Shapiro, V. D.; Shevchenko, V.; Ma, S.; Dawson, J. M.; Mcclements, K. G.

1994-01-01

One of the outstanding problems in solar flare theory is how to explain the 10-20 keV and greater hard x-ray emissions by a thick target bremsstrahlung model. The model requires the acceleration mechanism to accelerate approximately 10(exp 35) electrons sec(exp -l) with comparable energies, without producing a large return current which persists for long time scales after the beam ceases to exist due to Lenz's law, thereby, producing a self-magnetic field of order a few mega-Gauss. In this paper, we investigate particle acceleration resulting from the relaxation of unstable ion ring distributions, producing strong wave activity at the lower hybrid frequency. It is shown that strong lower hybrid wave turbulence collapses in configuration space producing density cavities containing intense electrostatic lower hybrid wave activity. The collapse of these intense nonlinear wave packets saturate by particle acceleration producing energetic electron and ion tails. There are several mechanisms whereby unstable ion distributions could be formed in the solar atmosphere, including reflection at perpendicular shocks, tearing modes, and loss cone depletion. Numerical simulations of ion ring relaxation processes, obtained using a 2 1/2-D fully electromagnetic, relativistic particle in cell code are discussed. We apply the results to the problem of explaining energetic particle production in solar flares. The results show the simultaneous acceleration of both electrons and ions to very high energies: electrons are accelerated to energies in the range 10-500 keV, while ions are accelerated to energies of the order of MeVs, giving rise to x-ray emission and gamma-ray emission respectively. Our simulations also show wave generation at the electron cyclotron frequency. We suggest that these waves are the solar millisecond radio spikes. The strong turbulence collapse process leads to a highly filamented plasma producing many localized regions for particle acceleration and resulting in approximately 10(exp 17) electron 'beamlets' of width approximately equal to 10 lambda sub De which eliminates the production of large magnetic fields. In this paper, we demonstrate that the model produces an energetic electron spectrum with the right flux to account for the hard x-ray observations.

A search for chemical laser action in low pressure metal vapor flames. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Zwillenberg, M. L.

1975-01-01

Optical emissions were studied from low pressure (approximately 1 torr) dilute diffusion flames of Ca and Mg vapor with O2, N2O and mixtures of CCl4 and O2. The Ca flames with O2 and N2O revealed high vibrational excitation of the product CaO molecule (up to v=30). The flames with CCl4 revealed extreme nonequilibrium metal atom electronic excitation, up to the metal atom ionization limit (6.1 eV for Ca, 7.6 eV for Mg). The metal atom excited electronic state populations did not follow a Boltzmann distribution, but the excitation rates ('pumping rate') were found to obey an Arrhenius-type expression, with the electronic excitation energy playing the role of activation energy and a temperature of about 5000 K for triplet excited states and 2500 K for singlets (vs. approximately 500 K translational temperature).

Active experiments in modifying spacecraft potential: Results from ATS-5 and ATS-6

NASA Technical Reports Server (NTRS)

Olsen, R. C.; Whipple, E. C.

1979-01-01

The processing of data from onboard spacecraft instruments are described. The modification of spacecraft potentials is reviewed. Analysis of this data yielded the following results: (1) electron emission (E approximately 10 electron-volts) did not perturb the status of a satellite at low potential the absolute value of phi approximately 50 volts by more than 50 volts (the ATS 5 low energy limit), (2) emission of a low energy plasma (E approximatey 10 volts) does not change low potentials (the absolute value of phi approximately 5 volts) by more than a few volts (ATS 6 low energy resolution), (3) when ATS 6 entered eclipse in the presence of a high energy plasma (10 keV), the neutralizer suppressed any rise in the absolute value of phi (within a few volts resolution), (4) when the electron emitter on ATS 5 operated, it served to discharge negative potentials from thousands to hundreds of volts, and (5) when the neutralizer on ATS 6 was operated, it served to discharge kilovolt potentials to below 50 volts. Low altitude (100 - 300 km) experiments with KV electron beams are studied. Differential charging was eliminated by the operation of the main thruster on ATS 6 clamped on the spacecraft at -5 volts.

The Energy Spectrum of Jovian Electrons in Interplanetary Space

NASA Technical Reports Server (NTRS)

Christon, S. P.; Cummings, A. C.; Stone, E. C.; Webber, W. R.

1985-01-01

The energy spectrum of electrons with energies approx 10 to approx 180 MeV measured with the electron telescope on the Voyager 1 and 2 spacecraft in interplanetary space from 1978 to 1983 is studied. The kinetic energy of electrons is determined by double dE/dx measurements from the first two detectors (D sub 1, D sub 2) of a stack of eight solid state detectors and by the range of particle penetration into the remaining six detectors (D sub 3 to D sub 8) which are interleaved with tungsten absorbers. From 1978 to 1983 (radial range approximately 2 to a pproximately 12 AU) electrons of Jovian origin were clearly observable for electrons stopping in D(sub 3(E approximately greater than 4 MeV)) and in D(sub 4 (E approximately greater than 8 MeV)). For electrons stopping in D(sub 5(E approximately greather than 12 MeV)), the jovian flux dominated the galactic electron flux for a period of approximately one year near the encounter with Jupiter. Jovian electrons were also observed in D(sub 6(E approximately greater than 21 MeV)) but not in D(sub 7(E approximately greater than 28 MeV)). A detailed interpretation of the electron variations in all energy channels depends on an accurate subtraction of background induced by energetic protons of a few 100 MeV. This substraction is facilitated by laboratory calibration results at several energies. Further results on the differential energy spectrum of Jovian electrons and limits on the maximum detected energies will be reported.

Relativistic Electrons Produced by Foreshock Disturbances Observed Upstream of Earth's Bow Shock

NASA Technical Reports Server (NTRS)

Wilson, L. B., III; Sibeck, D. G.; Turner, D. L.; Osmane, A.; Caprioli, D.; Angelopoulos, V.

2016-01-01

Charged particles can be reflected and accelerated by strong (i.e., high Mach number) astrophysical collisionless shock waves, streaming away to form a foreshock region in communication with the shock. Foreshocks are primarily populated by suprathermal ions that can generate foreshock disturbances-largescale (i.e., tens to thousands of thermal ion Larmor radii), transient (approximately 5-10 per day) structures. They have recently been found to accelerate ions to energies of several keV. Although electrons in Saturn's high Mach number (M > 40) bow shock can be accelerated to relativistic energies (nearly 1000 keV), it has hitherto been thought impossible to accelerate electrons beyond a few tens of keV at Earth's low Mach number (1 =M <20) bow shock. Here we report observations of electrons energized by foreshock disturbances to energies up to at least approximately 300 keV. Although such energetic electrons have been previously observed, their presence has been attributed to escaping magnetospheric particles or solar events. These relativistic electrons are not associated with any solar or magnetospheric activity. Further, due to their relatively small Larmor radii (compared to magnetic gradient scale lengths) and large thermal speeds (compared to shock speeds), no known shock acceleration mechanism can energize thermal electrons up to relativistic energies. The discovery of relativistic electrons associated with foreshock structures commonly generated in astrophysical shocks could provide a new paradigm for electron injections and acceleration in collisionless plasmas.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu Jianjun; Wang Jianji; Stell, George

2006-10-28

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying themore » solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.« less

Communicating Ebola through social media and electronic news media outlets: A cross-sectional study.

PubMed

Househ, Mowafa

2016-09-01

Social media and electronic news media activity are an important source of information for the general public. Yet, there is a dearth of research exploring the use of Twitter and electronic news outlets during significant worldly events such as the recent Ebola Virus scare. The purpose of this article is to investigate the use of Twitter and electronic news media outlets in communicating Ebola Virus information. A cross-sectional survey of Twitter data and Google News Trend data from 30 September till 29 October, 2014 was conducted. Between 30 September and 29 October, there were approximately 26 million tweets (25,925,152) that contained the word Ebola. The highest number of correlated activity for Twitter and electronic news outlets occurred on 16 October 2014. Other important peaks in Twitter data occurred on 1 October, 6 October, 8 October, and 12 October, 2014. The main influencers of the Twitter feeds were news media outlets. The study reveals a relationship between electronic news media publishing and Twitter activity around significant events such as Ebola. Healthcare organizations should take advantage of the relationship between electronic news media and trending events on social media sites such as Twitter and should work on developing social media campaigns in co-operation with leading electronic news media outlets (e.g. CNN, Yahoo, Reuters) that can have an influence on social media activity. © The Author(s) 2015.

Ultrasensitive hot-electron nanobolometers for terahertz astrophysics.

PubMed

Wei, Jian; Olaya, David; Karasik, Boris S; Pereverzev, Sergey V; Sergeev, Andrei V; Gershenson, Michael E

2008-08-01

The submillimetre or terahertz region of the electromagnetic spectrum contains approximately half of the total luminosity of the Universe and 98% of all the photons emitted since the Big Bang. This radiation is strongly absorbed in the Earth's atmosphere, so space-based terahertz telescopes are crucial for exploring the evolution of the Universe. Thermal emission from the primary mirrors in these telescopes can be reduced below the level of the cosmic background by active cooling, which expands the range of faint objects that can be observed. However, it will also be necessary to develop bolometers-devices for measuring the energy of electromagnetic radiation-with sensitivities that are at least two orders of magnitude better than the present state of the art. To achieve this sensitivity without sacrificing operating speed, two conditions are required. First, the bolometer should be exceptionally well thermally isolated from the environment; second, its heat capacity should be sufficiently small. Here we demonstrate that these goals can be achieved by building a superconducting hot-electron nanobolometer. Its design eliminates the energy exchange between hot electrons and the leads by blocking electron outdiffusion and photon emission. The thermal conductance between hot electrons and the thermal bath, controlled by electron-phonon interactions, becomes very small at low temperatures ( approximately 1 x 10-16 W K-1 at 40 mK). These devices, with a heat capacity of approximately 1 x 10-19 J K-1, are sufficiently sensitive to detect single terahertz photons in submillimetre astronomy and other applications based on quantum calorimetry and photon counting.

EBSD and TEM Characterization of High Burn-up Mixed Oxide Fuel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teague, Melissa C.; Gorman, Brian P.; Miller, Brandon D.

2014-01-01

Understanding and studying the irradiation behavior of high burn-up oxide fuel is critical to licensing of future fast breeder reactors. Advancements in experimental techniques and equipment are allowing for new insights into previously irradiated samples. In this work dual column focused ion beam (FIB)/scanning electron microscope (SEM) was utilized to prepared transmission electron microscope samples from mixed oxide fuel with a burn-up of 6.7% FIMA. Utilizing the FIB/SEM for preparation resulted in samples with a dose rate of <0.5 mRem/h compared to approximately 1.1 R/h for a traditionally prepared TEM sample. The TEM analysis showed that the sample taken frommore » the cooler rim region of the fuel pellet had approximately 2.5x higher dislocation density than that of the sample taken from the mid-radius due to the lower irradiation temperature of the rim. The dual column FIB/SEM was additionally used to prepared and serially slice approximately 25 um cubes. High quality electron back scatter diffraction (EBSD) were collected from the face at each step, showing, for the first time, the ability to obtain EBSD data from high activity irradiated fuel.« less

INTERNATIONAL CONFERENCE ON SEMICONDUCTOR INJECTION LASERS SELCO-87: Method for calculation of electrical and optical properties of laser active media

NASA Astrophysics Data System (ADS)

Aleksandrov, D. G.; Filipov, F. I.

1988-11-01

A method is proposed for calculation of the electron band structure of multicomponent semiconductor solid solutions. Use is made of virtual atomic orbitals formed from real orbitals. The method represents essentially an approximation of a multicomponent solid solution by a binary one. The matrix elements of the Hamiltonian are obtained in the methods of linear combinations of atomic and bound orbitals. Some approximations used in these methods are described.

Processes of energy deposition by heavy-particle and electron impact. Final progress report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salop, A.; Smith, F.T.

1978-04-18

Progress is reported in three areas of reasearch during the present period: K-shell ionization in high energy collisions of heavy ions with light target atoms using the sudden (Magnus) approximation, K-L level matching phenomena associated with K-shell vacancy production in heavy-ion collisions, and studies of low energy collisions of electrons with molecules using semi-classical perturbation theory. A brief discussion of each of these activities is given.

How the oxygen tolerance of a [NiFe]-hydrogenase depends on quaternary structure.

PubMed

Wulff, Philip; Thomas, Claudia; Sargent, Frank; Armstrong, Fraser A

2016-03-01

'Oxygen-tolerant' [NiFe]-hydrogenases can catalyze H2 oxidation under aerobic conditions, avoiding oxygenation and destruction of the active site. In one mechanism accounting for this special property, membrane-bound [NiFe]-hydrogenases accommodate a pool of electrons that allows an O2 molecule attacking the active site to be converted rapidly to harmless water. An important advantage may stem from having a dimeric or higher-order quaternary structure in which the electron-transfer relay chain of one partner is electronically coupled to that in the other. Hydrogenase-1 from E. coli has a dimeric structure in which the distal [4Fe-4S] clusters in each monomer are located approximately 12 Å apart, a distance conducive to fast electron tunneling. Such an arrangement can ensure that electrons from H2 oxidation released at the active site of one partner are immediately transferred to its counterpart when an O2 molecule attacks. This paper addresses the role of long-range, inter-domain electron transfer in the mechanism of O2-tolerance by comparing the properties of monomeric and dimeric forms of Hydrogenase-1. The results reveal a further interesting advantage that quaternary structure affords to proteins.

Oxidation of hydroxylamine by cytochrome P-460 of the obligate methylotroph Methylococcus capsulatus Bath.

PubMed Central

Zahn, J A; Duncan, C; DiSpirito, A A

1994-01-01

An enzyme capable of the oxidation of hydroxylamine to nitrite was isolated from the obligate methylotroph Methylococcus capsulatus Bath. The absorption spectra in cell extracts, electron paramagnetic resonance spectra, molecular weight, covalent attachment of heme group to polypeptide, and enzymatic activities suggest that the enzyme is similar to cytochrome P-460, a novel iron-containing protein previously observed only in Nitrosomonas europaea. The native and subunit molecular masses of the M. capsulatus Bath protein were 38,900 and 16,390 Da, respectively; the isoelectric point was 6.98. The enzyme has approximately one iron and one copper atom per subunit. The electron paramagnetic resonance spectrum of the protein showed evidence for a high-spin ferric heme. In contrast to the enzyme from N. europaea, a 13-nm blue shift in the soret band of the ferrocytochrome (463 nm in cell extracts to 450 nm in the final sample) occurred during purification. The amino acid composition and N-terminal amino acid sequence of the enzyme from M. capsulatus Bath was similar but not identical to those of cytochrome P-460 of N. europaea. In cell extracts, the identity of the biological electron acceptor is as yet unestablished. Cytochrome c-555 is able to accept electrons from cytochrome P-460, although the purified enzyme required phenazine methosulfate for maximum hydroxylamine oxidation activity (specific activity, 366 mol of O2 per s per mol of enzyme). Hydroxylamine oxidation rates were stimulated approximately 2-fold by 1 mM cyanide and 1.5-fold by 0.1 mM 8-hydroxyquinoline. Images PMID:7928947

(Oncogenic action of ionizing radiation)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1990-01-01

An extensive experiment involving approximately 400 rats exposed to the neon ion beam at the Bevalac in Berkeley, CA and to electrons is nearing completion. The carcinogenicity of energetic electrons was determined for comparison with the neon ion results. As in past reports we will describe progress in three areas corresponding to the specific aims of the proposal: (1) carcinogenesis and DNA strand breaks in rat skin following exposure by the neon ions or electrons; (2) DNA strand breaks in the epidermis as a function of radiation penetration; (3) oncogene activation in radiation-induced rat skin cancers. 72 refs., 6 tabs.

An Electron-positron Jet Model for the Galactic Center

NASA Technical Reports Server (NTRS)

Burns, M. L.

1983-01-01

High energy observations of the galactic center on the subparsec scale seem to be consistent with electron-positron production in the form of relativistic jets. These jets could be produced by an approximately 1,000,000 solar mass black hole dynamo transportating pairs away from the massive core. An electromagnetic cascade shower would develop first from ambient soft protons and then nonlinearly; the shower using itself as a scattering medium. This is suited to producing, cooling and transporting pairs to the observed annihilation region. It is possible the center of our galaxy is a miniature version of more powerful active galactic nuclei that exhibit jet activity.

An electron-positron jet model for the Galactic center

NASA Technical Reports Server (NTRS)

Burns, M. L.

1983-01-01

High energy observations of the galactic center on the subparsec scale seem to be consistent with electron-positron production in the form of relativistic jets. These jets could be produced by an approximately 1,000,000 solar mass black hole dynamo transporting pairs away from the massive core. An electomagnetic cascade shower would develop first from ambient soft protons and then nonlinearly, the shower using itself as a scattering medium. This is suited to producing, cooling and transporting pairs to the observed annihilation region. It is possible the center of our galaxy is a miniature version of more powerful active galactic nuclei that exhibit jet activity.

An electron-positron jet model for the Galactic center

NASA Astrophysics Data System (ADS)

Burns, M. L.

1983-07-01

High energy observations of the galactic center on the subparsec scale seem to be consistent with electron-positron production in the form of relativistic jets. These jets could be produced by an approximately 1,000,000 solar mass black hole dynamo transporting pairs away from the massive core. An electomagnetic cascade shower would develop first from ambient soft protons and then nonlinearly, the shower using itself as a scattering medium. This is suited to producing, cooling and transporting pairs to the observed annihilation region. It is possible the center of our galaxy is a miniature version of more powerful active galactic nuclei that exhibit jet activity.

An electron-positron jet model for the galactic center

NASA Astrophysics Data System (ADS)

Burns, M. L.

1983-03-01

High energy observations of the galactic center on the subparsec scale seem to be consistent with electron-positron production in the form of relativistic jets. These jets could be produced by an approximately 1,000,000 solar mass black hole dynamo transportating pairs away from the massive core. An electromagnetic cascade shower would develop first from ambient soft protons and then nonlinearly; the shower using itself as a scattering medium. This is suited to producing, cooling and transporting pairs to the observed annihilation region. It is possible the center of our galaxy is a miniature version of more powerful active galactic nuclei that exhibit jet activity.

Figure Control of Lightweight Optical Structures

NASA Technical Reports Server (NTRS)

Main, John A.; Song, Haiping

2005-01-01

The goal of this paper is to demonstrate the use of fuzzy logic controllers in modifying the figure of a piezoceramic bimorph mirror. Non-contact electron actuation technology is used to actively control a bimorph mirror comprised two PZT-5H wafers by varying the electron flux and electron voltages. Due to electron blooming generated by the electron flux, it is difficult to develop an accurate control model for the bimorph mirror through theoretical analysis alone. The non-contact shape control system with electron flux blooming can be approximately described with a heuristic model based on experimental data. Two fuzzy logic feedback controllers are developed to control the shape of the bimorph mirror according to heuristic fuzzy inference rules generated from previous experimental results. Validation of the proposed fuzzy logic controllers is also discussed.

Analysis of electron transfer processes across liquid/liquid interfaces: estimation of free energy of activation using diffuse boundary model.

PubMed

Harinipriya, S; Sangaranarayanan, M V

2006-01-31

The evaluation of the free energy of activation pertaining to the electron-transfer reactions occurring at liquid/liquid interfaces is carried out employing a diffuse boundary model. The interfacial solvation numbers are estimated using a lattice gas model under the quasichemical approximation. The standard reduction potentials of the redox couples, appropriate inner potential differences, dielectric permittivities, as well as the width of the interface are included in the analysis. The methodology is applied to the reaction between [Fe(CN)6](3-/4-) and [Lu(biphthalocyanine)](3+/4+) at water/1,2-dichloroethane interface. The rate-determining step is inferred from the estimated free energy of activation for the constituent processes. The results indicate that the solvent shielding effect and the desolvation of the reactants at the interface play a central role in dictating the free energy of activation. The heterogeneous electron-transfer rate constant is evaluated from the molar reaction volume and the frequency factor.

Wavelength and intensity dependence of recollision-enhanced multielectron effects in high-order harmonic generation

NASA Astrophysics Data System (ADS)

Abanador, Paul M.; Mauger, François; Lopata, Kenneth; Gaarde, Mette B.; Schafer, Kenneth J.

2018-04-01

Using a model molecular system (A2) with two active electrons restricted to one dimension, we examine high-order harmonic generation (HHG) enhanced by rescattering. Our results show that even at intensities well below the single ionization saturation, harmonics generated from the cation (A2+ ) can be significantly enhanced due to the rescattering of the electron that is initially ionized. This two-electron effect is manifested by the appearance of a secondary plateau and cutoff in the HHG spectrum, extending beyond the predicted cutoff in the single active electron approximation. We use our molecular model to investigate the wavelength dependence of rescattering enhanced HHG, which was first reported in a model atomic system [I. Tikhomirov, T. Sato, and K. L. Ishikawa, Phys. Rev. Lett. 118, 203202 (2017), 10.1103/PhysRevLett.118.203202]. We demonstrate that the HHG yield in the secondary cutoff is highly sensitive to the available electron rescattering energies as indicated by a dramatic scaling with respect to driving wavelength.

Ultrafast Processes in Atoms and Molecules: Integrated treatment of electronic and nuclear motion in ultrashort XUV pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCurdy, C. William

This project made use of Multiconfiguration Time-Dependent Hartree-Fock method developed earlier in the McCurdy group in a series of novel applications of the method to ultrafast spectroscopic processes. MCTDHF treats the dynamics of a molecule or atom under the influence of an external field in manner that has all electrons active. That property distinguishes this method from the more popular (and much less computationally demanding) approaches for treating the electron dynamics of atoms and molecules in fields, such as the time-dependent “Configuration Interaction Singles” approximation or approaches that limit the treatment to either one or two-electron models.

Consistent Yokoya-Chen Approximation to Beamstrahlung(LCC-0010)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peskin, M

2004-04-22

I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.

Fast crystallization of amorphous Gd{sub 2}Zr{sub 2}O{sub 7} induced by thermally activated electron-beam irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Zhangyi; Qi, Jianqi, E-mail: qijianqi@scu.edu.cn; Zhou, Li

2015-12-07

We investigate the ionization and displacement effects of an electron-beam (e-beam) on amorphous Gd{sub 2}Zr{sub 2}O{sub 7} synthesized by the co-precipitation and calcination methods. The as-received amorphous specimens were irradiated under electron beams at different energies (80 keV, 120 keV, and 2 MeV) and then characterized by X-ray diffraction and transmission electron microscopy. A metastable fluorite phase was observed in nanocrystalline Gd{sub 2}Zr{sub 2}O{sub 7} and is proposed to arise from the relatively lower surface and interface energy compared with the pyrochlore phase. Fast crystallization could be induced by 120 keV e-beam irradiation (beam current = 0.47 mA/cm{sup 2}). The crystallization occurred on the nanoscale upon ionizationmore » irradiation at 400 °C after a dose of less than 10{sup 17} electrons/cm{sup 2}. Under e-beam irradiation, the activation energy for the grain growth process was approximately 10 kJ/mol, but the activation energy was 135 kJ/mol by calcination in a furnace. The thermally activated ionization process was considered the fast crystallization mechanism.« less

Light-activated protein inhibition through photoinduced electron transfer of a ruthenium(II)–cobalt(III) bimetallic complex

DOE PAGES

Holbrook, Robert J.; Weinberg, David J.; Peterson, Mark D.; ...

2015-02-11

In this paper, we describe a mechanism of light activation that initiates protein inhibitory action of a biologically inert Co(III) Schiff base (Co(III)-sb) complex. Photoinduced electron transfer (PET) occurs from a Ru(II) bipyridal complex to a covalently attached Co(III) complex and is gated by conformational changes that occur in tens of nanoseconds. Reduction of the Co(III)-sb by PET initiates displacement of the inert axial imidazole ligands, promoting coordination to active site histidines of α-thrombin. Upon exposure to 455 nm light, the rate of ligand exchange with 4-methylimidazole, a histidine mimic, increases by approximately 5-fold, as observed by NMR spectroscopy. Similarly,more » the rate of α-thrombin inhibition increases over 5-fold upon irradiation. Finally, these results convey a strategy for light activation of inorganic therapeutic agents through PET utilizing redox-active metal centers.« less

Influence of scattering processes on electron quantum states in nanowires

PubMed Central

Galenchik, Vadim; Borzdov, Andrei; Borzdov, Vladimir; Komarov, Fadei

2007-01-01

In the framework of quantum perturbation theory the self-consistent method of calculation of electron scattering rates in nanowires with the one-dimensional electron gas in the quantum limit is worked out. The developed method allows both the collisional broadening and the quantum correlations between scattering events to be taken into account. It is an alternativeper seto the Fock approximation for the self-energy approach based on Green’s function formalism. However this approach is free of mathematical difficulties typical to the Fock approximation. Moreover, the developed method is simpler than the Fock approximation from the computational point of view. Using the approximation of stable one-particle quantum states it is proved that the electron scattering processes determine the dependence of electron energy versus its wave vector.

Effect of initial phase on error in electron energy obtained using paraxial approximation for a focused laser pulse in vacuum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Kunwar Pal, E-mail: k-psingh@yahoo.com; Department of Physics, Shri Venkateshwara University, Gajraula, Amroha, Uttar Pradesh 244236; Arya, Rashmi

2015-09-14

We have investigated the effect of initial phase on error in electron energy obtained using paraxial approximation to study electron acceleration by a focused laser pulse in vacuum using a three dimensional test-particle simulation code. The error is obtained by comparing the energy of the electron for paraxial approximation and seventh-order correction description of the fields of Gaussian laser. The paraxial approximation predicts wrong laser divergence and wrong electron escape time from the pulse which leads to prediction of higher energy. The error shows strong phase dependence for the electrons lying along the axis of the laser for linearly polarizedmore » laser pulse. The relative error may be significant for some specific values of initial phase even at moderate values of laser spot sizes. The error does not show initial phase dependence for a circularly laser pulse.« less

The electromagnetic ram action of the plasma focus as a paradigm for the generation of cosmic rays and the gigantic jets in active galaxies

NASA Technical Reports Server (NTRS)

Bostick, W. H.; Nardi, V.

1985-01-01

Recent measurements of the energy spectrum of the plasma-focus-generated deuteron beam yield as spectrum of the form N(E)=(approx.) E to the -2.7 for 1MeV E 13 MeV. Other measurements show that the beta 1 electron beam which is generated simultaneously with the deuteron beam is interrupted into segments of spacing 25ps and duration approximately 4ps. A stuttering-electro-magnetic-ram (ser) model of the plasma focus in proposed which is similar to Raudorf's electronic ram which produces a similar spectrum for an electron beam for 1Mev E 10MeV. It is proposed that the cosmic ray spectrum and the giganic galactic jets are both generated by ser action near the centers of active galaxies.

The electromagnetic Ram action of the plasma focus as a paradigm for the generation of cosmic rays and the gigantic jets in active galaxies

NASA Astrophysics Data System (ADS)

Bostick, W. H.; Nardi, V.

1985-08-01

Recent measurements of the energy spectrum of the plasma-focus-generated deuteron beam yield as spectrum of the form N(E)=(approx.) E to the -2.7 for 1MeV E 13 MeV. Other measurements show that the beta 1 electron beam which is generated simultaneously with the deuteron beam is interrupted into segments of spacing 25ps and duration approximately 4ps. A stuttering-electro-magnetic-ram (ser) model of the plasma focus in proposed which is similar to Raudorf's electronic ram which produces a similar spectrum for an electron beam for 1Mev E 10MeV. It is proposed that the cosmic ray spectrum and the giganic galactic jets are both generated by ser action near the centers of active galaxies.

Quinone reduction via secondary B-branch electron transfer in mutant bacterial reaction centers.

PubMed

Laible, Philip D; Kirmaier, Christine; Udawatte, Chandani S M; Hofman, Samuel J; Holten, Dewey; Hanson, Deborah K

2003-02-18

Symmetry-related branches of electron-transfer cofactors-initiating with a primary electron donor (P) and terminating in quinone acceptors (Q)-are common features of photosynthetic reaction centers (RC). Experimental observations show activity of only one of them-the A branch-in wild-type bacterial RCs. In a mutant RC, we now demonstrate that electron transfer can occur along the entire, normally inactive B-branch pathway to reduce the terminal acceptor Q(B) on the time scale of nanoseconds. The transmembrane charge-separated state P(+)Q(B)(-) is created in this manner in a Rhodobacter capsulatus RC containing the F(L181)Y-Y(M208)F-L(M212)H-W(M250)V mutations (YFHV). The W(M250)V mutation quantitatively blocks binding of Q(A), thereby eliminating Q(B) reduction via the normal A-branch pathway. Full occupancy of the Q(B) site by the native UQ(10) is ensured (without the necessity of reconstitution by exogenous quinone) by purification of RCs with the mild detergent, Deriphat 160-C. The lifetime of P(+)Q(B)(-) in the YFHV mutant RC is >6 s (at pH 8.0, 298 K). This charge-separated state is not formed upon addition of competitive inhibitors of Q(B) binding (terbutryn or stigmatellin). Furthermore, this lifetime is much longer than the value of approximately 1-1.5 s found when P(+)Q(B)(-) is produced in the wild-type RC by A-side activity alone. Collectively, these results demonstrate that P(+)Q(B)(-) is formed solely by activity of the B-branch carriers in the YFHV RC. In comparison, P(+)Q(B)(-) can form by either the A or B branches in the YFH RC, as indicated by the biexponential lifetimes of approximately 1 and approximately 6-10 s. These findings suggest that P(+)Q(B)(-) states formed via the two branches are distinct and that P(+)Q(B)(-) formed by the B side does not decay via the normal (indirect) pathway that utilizes the A-side cofactors when present. These differences may report on structural and energetic factors that further distinguish the functional asymmetry of the two cofactor branches.

Spacecraft potential control on ISEE-1

NASA Technical Reports Server (NTRS)

Gonfalone, A.; Pedersen, A.; Fahleson, U. V.; Faelthammar, C. G.; Mozer, F. S.; Torbert, R. B.

1979-01-01

Active control of the potential of the ISEE-1 satellite by the use of electron guns is reviewed. The electron guns contain a special cathode capable of emitting an electron current selectable between 10 to the -8th power and 10 to the -3rd power at energies from approximately .6 to 41 eV. Results obtained during flight show that the satellite potential can be stabilized at a value more positive than the normally positive floating potential. The electron guns also reduce the spin modulation of the spacecraft potential which is due to the aspect dependent photoemission of the long booms. Plasma parameters like electron temperature and density can be deduced from the variation of the spacecraft potential as a function of the gun current. The effects of electron beam emission on other experiments are briefly mentioned.

Gamma-Ray Spectra and Variability of Cygnus Z-1 Observed by BATSE

NASA Technical Reports Server (NTRS)

Ling, J. C.; Wheaton, William A.; Wallyn, P.; Mahoney, W. .; Paciesas, W. S.; Harmon, B. A.; Fishman, G. J.; Zhang, S. N.; Hua, X. M.

1998-01-01

We present new BATSE earth occultation observations of the 25 keV-1.8 MeV spectrum and variability of Cygnus X-1 made between August 1993 and May 1994. We observed that the normal soft gamma ray spectrum (gamma2) of Cygnus X-1 has two components: a Comptonized part seen below 300 keV, and a high-energy tail in the 0.3 - 2 MeV range. We interpret it in terms of a two-layer region, consisting of a high-energy core (with an equivalent electron temperature of approximately 210-250 keV) near the event horizon, embedded in an about 50 keV corona. In this scenario, the observed 25-300 keV photons were produced by Compton scattering of soft photons (about 0.5 keV) by the hot electrons in the outer corona. These same hard x rays were further up-scattered by a population of energetic electrons in the inner core, producing the spectral tail above 300 keV. Cygnus X-1 went through an extended sequence of transitions between August 1993 and May 1994, when the 45-140 keV flux first decreased steadily from approximately gamma2 to roughly one-quarter of its intensity over a period of about 140 days. The flux remained at this low level for about 40 days before returning, swiftly (approximately 20 days) to approximately the initial gamma2 level. During the transition, the spectrum evolved to a shape consistent with either a power law with photon index of about 2.6 or a single temperature Compton model with electron temperature kT = 110 +/- 11 keV, and optical depth t = 0.40 +/- 0.06, and then returned essentially to the original gamma2 spectrum at the end of the active period. The overall cooling of the system during the low flux period may be due to an increase in the soft photon population which effectively quenched the hot electrons in these regions through Compton scattering.

Studies of the aurorally-induced ultraviolet emissions on the nightside of Venus

NASA Technical Reports Server (NTRS)

Fox, J. L.

1986-01-01

The effect of a monoenergetic flux of electrons on a model atmosphere of the nightside thermosphere of Venus was examined. The neutral model chosen is that of Hedin for high solar activity and l65 degrees solar zenith angle. The model is based on measurements made by the Pioneer Venus Orbiter Neutral Mass Spectrometer. Four species were included in the calculation: CO2, O, CO, and N2. The numerical method that was chosen for energy deposition of the primary electrons is the continuous slowing down approximation. The secondary electron distribution was computed using the empirically determined shape of the differential cross section.

Polarization effects in above-threshold ionization with a mid-infrared strong laser field

NASA Astrophysics Data System (ADS)

Kang, Hui-Peng; Xu, Song-Po; Wang, Yan-Lan; Yu, Shao-Gang; Zhao, Xiao-Yun; Hao, Xiao-Lei; Lai, Xuan-Yang; Pfeifer, Thomas; Liu, Xiao-Jun; Chen, Jing; Cheng, Ya; Xu, Zhi-Zhan

2018-05-01

Using a semiclassical approach, we theoretically study the above-threshold ionization of magnesium by intense, mid-infrared laser pulses. The formation of low-energy structures in the photoelectron spectrum is found to be enhanced by comparing with a calculation based on the single-active electron approximation. By performing electron trajectory and recollision-time distribution analysis, we demonstrate that this phenomenon is due to the laser-induced ionic core polarization effects on the recolliding electrons. We also show that the polarization effects should be experimentally detectable. Our finding provides new insight into ultrafast control of strong-field photoionization and imaging of polar molecules.

Experimental and theoretical triple differential cross sections for electron-impact ionization of Ar (3p) for equal energy final state electrons

NASA Astrophysics Data System (ADS)

Amami, Sadek; Ozer, Zehra N.; Dogan, Mevlut; Yavuz, Murat; Varol, Onur; Madison, Don

2016-09-01

There have been several studies of electron-impact ionization of inert gases for asymmetric final state energy sharing and normally one electron has an energy significantly higher than the other. However, there have been relatively few studies examining equal energy final state electrons. Here we report experimental and theoretical triple differential cross sections for electron impact ionization of Ar (3p) for equal energy sharing of the outgoing electrons. Previous experimental results combined with some new measurements are compared with distorted wave born approximation (DWBA) results, DWBA results using the Ward-Macek (WM) approximation for the post collision interaction (PCI), and three-body distorted wave (3DW) which includes PCI without approximation. The results show that it is crucially important to include PCI in the calculation particularly for lower energies and that the WM approximation is valid only for high energies. The 3DW, on the other hand, is in reasonably good agreement with data down to fairly low energies.

Reactivity induced at 25 K by low-energy electron irradiation of condensed NH3-CH3COOD (1 : 1) mixture.

PubMed

Lafosse, Anne; Bertin, Mathieu; Domaracka, Alicja; Pliszka, Damian; Illenberger, Eugen; Azria, Roger

2006-12-21

Chemical reactivity is observed following electron irradiation of a binary mixture of ammonia (NH(3)) and acetic acid (CH(3)COOD) at 25 K, without any subsequent thermal activation, as evidenced by vibrational high resolution electron energy loss spectroscopy (HREELS). Analysis of the HREEL spectra and comparison with infrared and Raman data of different molecules are compatible with glycine formation in its zwitterionic form. The onset for electron induced reaction is found to be at about approximately 13 eV. The mechanisms may involve NH radicals interaction with CH(3)COOD molecules. Then glycine formation does not imply any displacement of reactants, so that it involves only NH(3) and CH(3)COOD neighboring molecules.

Born Hartree Bethe approximation in the theory of inelastic electron molecule scattering

NASA Astrophysics Data System (ADS)

Kretinin, I. Yu; Krisilov, A. V.; Zon, B. A.

2008-11-01

We propose a new approximation in the theory of inelastic electron atom and electron molecule scattering. Taking into account the completeness property of atomic and molecular wavefunctions, considered in the Hartree approximation, and using Bethe's parametrization for electronic excitations during inelastic collisions via the mean excitation energy, we show that the calculation of the inelastic total integral cross-sections (TICS), in the framework of the first Born approximation, involves only the ground-state wavefunction. The final analytical formula obtained for the TICS, i.e. for the sum of elastic and inelastic ones, contains no adjusting parameters. Calculated TICS for electron scattering by light atoms and molecules (He, Ne, and H2) are in good agreement within the experimental data; results show asymptotic coincidence for heavier ones (Ar, Kr, Xe and N2).

Restoring the Pauli principle in the random phase approximation ground state

NASA Astrophysics Data System (ADS)

Kosov, D. S.

2017-12-01

Random phase approximation ground state contains electronic configurations where two (and more) identical electrons can occupy the same molecular spin-orbital violating the Pauli exclusion principle. This overcounting of electronic configurations happens due to quasiboson approximation in the treatment of electron-hole pair operators. We describe the method to restore the Pauli principle in the RPA wavefunction. The proposed theory is illustrated by the calculations of molecular dipole moments and electronic kinetic energies. The Hartree-Fock based RPA, which is corrected for the Pauli principle, gives the results of comparable accuracy with Møller-Plesset second order perturbation theory and coupled-cluster singles and doubles method.

Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

NASA Astrophysics Data System (ADS)

Callewaert, Vincent; Saniz, Rolando; Barbiellini, Bernardo; Bansil, Arun; Partoens, Bart

2017-08-01

We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

Ethylene Glycol Quenching of Nitrogenase Catalysis: An Electron Paramagnetic Resonance Spectroscopic Study of Nitrogenase Turnover States and CO Bonding.

PubMed

Hales, Brian J

2015-07-14

Most hydrophilic organic solvents inhibit enzymatic activity. Nitrogenase is shown to be approximately 3 times more sensitive to organic inhibition than most other soluble enzymes. Ethylene glycol (EG) is demonstrated to rapidly inhibit nitrogenase activity without uncoupling ATP hydrolysis. Our data suggest the mechanism of inhibition is EG's blocking of binding of MgATP to the nitrogenase Fe protein. EG quenching allows, for the first time, the observation of the relaxation of the intermediate reaction states at room temperature. Electron paramagnetic resonance (EPR) spectroscopy is used to monitor the room-temperature decay of the nitrogenase turnover states following EG quenching of catalytic activity. The return of the intermediate states to the resting state occurs in multiple phases over 2 h. During the initial stage, nitrogenase still possesses the ability to generate CO-induced EPR signals even though catalytic activity has ceased. During the last phase of relaxation, the one-electron reduced state of the MoFe protein (E1) relaxes to the resting state (E0) in a slow first-order reaction.

Temperature dependences of the time of electron-electron interactions in two-dimensional heterojunction

NASA Astrophysics Data System (ADS)

Bukhenskyy, K. V.; Dubois, A. B.; Kucheryavyy, S. I.; Mashnina, S. N.; Safoshkin, A. S.; Baukov, A. A.; Shchigorev, E. Yu

2017-12-01

The article discusses the joint solution of the Schrödinger and Poisson equations for two-dimensional semiconductor heterojunction. The application of a triangular potential of well approximation for the calculation of the electron-electron interaction is offered in the paper. The influence of the parameters of the selected approximation was analyzed.

Interaction of hydrated electron with dietary flavonoids and phenolic acids: rate constants and transient spectra studied by pulse radiolysis.

PubMed

Cai, Z; Li, X; Katsumura, Y

1999-10-01

The reaction rate constants and transient spectra of 11 flavonoids and 4 phenolic acids reacting with e(aq)- at neutral pH were measured. Absorption bands of the transients of e(aq)- reacting with the above compounds all located at a wavelength shorter than 400 nm. The e(aq)- scavenging abilities were divided into three groups: (+)catechin ((1.2 +/-0.1) x 10(8) M(-1)s(-1)) < 4-chromanol ((4.4 +/- 0.4) x 10(8) M(-1)s(-1)) < genistein ((6.2+/-0.4) x 10(9) M (-1) s(-1) approximately genistin ((8 +/- 1) x 10(9) M(-1)s(-1)) approximately rutin ((7.6 +/- 0.4) x M(-1)s(-1) approximately caffeic acid ((8.3 +/- 0.5) x 10(9)M(-1)s(-1)) < transcinnamic acid((1.1 +/- 0.1) x 10(10) M(-1)s(-1)) approximately p-coumaric acid ((1.1 +/- 0.1) x 10(10) M(-1)s(-1) approximately 2,4,6-trihydroxylbenzoic acid((1.1 +/- 0.1) x 10(10) M(-1)s(-1)) approximately baicalein ((1.1 +/- 0.5) x 10(10) M(-1)s(-1)) approximately baicalin((1.3 + 0.1) X 10(10) M(-1)s(-1)) approximately naringenin ((1.2 +/- 0.1) x 10(10) M(-1)s(-1)) approximately naringin ((1.0 +/- 0.1) x 10(10) M(-1)s(-1)) approximately gossypin((1.2 +/- 0.1) x 10(10) M(-1)s(-1)) approximately quercetin((1.3 +/- 0.5) x 10(10) M(-1)s(-1)). These results suggested that C4 keto group is the active site for e(aq)- to attack on flavonoids and phenolic acids, whereas the o-dihydroxy structure in B ring, the C2,3 double bond, the C3-OH group, and glucosylation, which are key structures that influence the antioxidant activities of flavonoids and phenolic acids, have little effects on the e(aq)- scavenging activities.

Selection of active spaces for multiconfigurational wavefunctions

NASA Astrophysics Data System (ADS)

Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz; Reiher, Markus; Pulay, Peter

2015-06-01

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F2, ozone, and NO2), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr2). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed: finding the UHF solutions, discontinuities on potential energy surfaces, and inclusion of dynamical electron correlation and generalization to excited states.

Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Svane, A.; Trygg, J.; Johansson, B.

1997-09-01

Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energymore » and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}« less

High-current, relativistic electron-beam transport in metals and the role of magnetic collimation.

PubMed

Storm, M; Solodov, A A; Myatt, J F; Meyerhofer, D D; Stoeckl, C; Mileham, C; Betti, R; Nilson, P M; Sangster, T C; Theobald, W; Guo, Chunlei

2009-06-12

High-resolution coherent transition radiation (CTR) imaging diagnoses electrons accelerated in laser-solid interactions with intensities of approximately 10;{19} W/cm;{2}. The CTR images indicate electron-beam filamentation and annular propagation. The beam temperature and half-angle divergence are inferred to be approximately 1.4 MeV and approximately 16 degrees , respectively. Three-dimensional hybrid-particle-in-cell code simulations reproduce the details of the CTR images assuming an initial half-angle divergence of approximately 56 degrees . Self-generated resistive magnetic fields are responsible for the difference between the initial and measured divergence.

Activation of a medical emergency team using an electronic medical recording-based screening system*.

PubMed

Huh, Jin Won; Lim, Chae-Man; Koh, Younsuck; Lee, Jury; Jung, Youn-Kyung; Seo, Hyun-Suk; Hong, Sang-Bum

2014-04-01

To evaluate the efficacy of a medical emergency team activated using 24-hour monitoring by electronic medical record-based screening criteria followed by immediate intervention by a skilled team. Retrospective cohort study. Academic tertiary care hospital with approximately 2,700 beds. A total of 3,030 events activated by a medical emergency team from March 1, 2008, to February 28, 2010. None. We collected data for all medical emergency team activations: patient characteristics, trigger type for medical emergency team (electronic medical record-based screening vs calling criteria), interventions during each event, outcomes of the medical emergency team intervention, and 28-day mortality after medical emergency team activation. We analyzed data for 2009, when the medical emergency team functioned 24 hours a day, 7 days a week (period 2), compared with that for 2008, when the medical emergency team functioned 12 hours a day, 7 days a week (period 1). The commonest cause of medical emergency team activation was respiratory distress (43.6%), and the medical emergency team performed early goal-directed therapy (21.3%), respiratory care (19.9%), and difficult airway management (12.3%). For patients on general wards, 51.3% (period 1) and 38.4% (period 2) of medical emergency team activations were triggered by the electronic medical record-based screening system (electronic medical record-triggered group). In 23.4%, activation occurred because of an abnormality in laboratory screening criteria. The commonest activation criterion from electronic medical record-based screening was respiratory rate (39.4%). Over half the patients were treated in the general ward, and one third of the patients were transferred to the ICU. The electronic medical record-triggered group had lower ICU admission with an odds ratio of 0.35 (95% CI, 0.22-0.55). In surgical patients, the electronic medical record-triggered group showed the lower 28-day mortality (10.5%) compared with the call-triggered group (26.7%) or the double-triggered group (33.3%) (odds ratio 0.365 with 95% CI, 0.154-0.867, p = 0.022). We successful managed the medical emergency team with electronic medical record-based screening criteria and a skilled intervention team. The electronic medical record-triggered group had lower ICU admission than the call-triggered group or the double-triggered group. In surgical patients, the electronic medical record-triggered group showed better outcome than other groups.

Shock-induced CO2 loss from CaCO3: Implications for early planetary atmospheres

NASA Technical Reports Server (NTRS)

Lange, M. A.; Ahrens, T. J.

1984-01-01

Recovered samples from shock recovery experiments on single crystal calcite were subjected to thermogravimetric analysis to determine the amount of post-shock CO2, the decarbonization interval and the activation energy, for the removal of remaining CO2 in shock-loaded calcite. Comparison of post-shock CO2 with that initially present determines shock-induced CO2 loss as a function of shock pressure. Incipient to complete CO2 loss occurs over a pressure range of approximately 10 to approximately 70 GPa. Optical and scanning electron microscopy reveal structural changes, which are related to the shock-loading. The occurrence of dark, diffuse areas, which can be resolved as highly vesicular areas as observed with a scanning electron microscope are interpreted as representing quenched partial melts, into which shock-released CO2 was injected. The experimental results are used to constrain models of shock-produced, primary CO2 atmospheres on the accreting terrestrial planets.

A simple quantum mechanical treatment of scattering in nanoscale transistors

NASA Astrophysics Data System (ADS)

Venugopal, R.; Paulsson, M.; Goasguen, S.; Datta, S.; Lundstrom, M. S.

2003-05-01

We present a computationally efficient, two-dimensional quantum mechanical simulation scheme for modeling dissipative electron transport in thin body, fully depleted, n-channel, silicon-on-insulator transistors. The simulation scheme, which solves the nonequilibrium Green's function equations self consistently with Poisson's equation, treats the effect of scattering using a simple approximation inspired by the "Büttiker probes," often used in mesoscopic physics. It is based on an expansion of the active device Hamiltonian in decoupled mode space. Simulation results are used to highlight quantum effects, discuss the physics of scattering and to relate the quantum mechanical quantities used in our model to experimentally measured low field mobilities. Additionally, quantum boundary conditions are rigorously derived and the effects of strong off-equilibrium transport are examined. This paper shows that our approximate treatment of scattering, is an efficient and useful simulation method for modeling electron transport in nanoscale, silicon-on-insulator transistors.

Validity of the paraxial approximation for electron acceleration with radially polarized laser beams.

PubMed

Marceau, Vincent; Varin, Charles; Piché, Michel

2013-03-15

In the study of laser-driven electron acceleration, it has become customary to work within the framework of paraxial wave optics. Using an exact solution to the Helmholtz equation as well as its paraxial counterpart, we perform numerical simulations of electron acceleration with a high-power TM(01) beam. For beam waist sizes at which the paraxial approximation was previously recognized valid, we highlight significant differences in the angular divergence and energy distribution of the electron bunches produced by the exact and the paraxial solutions. Our results demonstrate that extra care has to be taken when working under the paraxial approximation in the context of electron acceleration with radially polarized laser beams.

A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chatterjee, Koushik; Jawulski, Konrad; Pastorczak, Ewa

A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples ofmore » systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.« less

Regional specialization in human nuclei: visualization of discrete sites of transcription by RNA polymerase III.

PubMed Central

Pombo, A; Jackson, D A; Hollinshead, M; Wang, Z; Roeder, R G; Cook, P R

1999-01-01

Mammalian nuclei contain three different RNA polymerases defined by their characteristic locations and drug sensitivities; polymerase I is found in nucleoli, and polymerases II and III in the nucleoplasm. As nascent transcripts made by polymerases I and II are concentrated in discrete sites, the locations of those made by polymerase III were investigated. HeLa cells were lysed with saponin in an improved 'physiological' buffer that preserves transcriptional activity and nuclear ultrastructure; then, engaged polymerases were allowed to extend nascent transcripts in Br-UTP, before the resulting Br-RNA was immunolabelled indirectly with fluorochromes or gold particles. Biochemical analysis showed that approximately 10 000 transcripts were being made by polymerase III at the moment of lysis, while confocal and electron microscopy showed that these transcripts were concentrated in only approximately 2000 sites (diameter approximately 40 nm). Therefore, each site contains approximately five active polymerases. These sites contain specific subunits of polymerase III, but not the hyperphosphorylated form of the largest subunit of polymerase II. The results indicate that the active forms of all three nuclear polymerases are concentrated in their own dedicated transcription sites or 'factories', suggesting that different regions of the nucleus specialize in the transcription of different types of gene. PMID:10205177

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bahmann, Hilke

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, variousmore » interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.« less

Charge Transport in Metal Oxides: A Theoretical Study of Hematite α-Fe2O3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iordanova, Nellie I.; Dupuis, Michel; Rosso, Kevin M.

2005-04-08

Transport of conduction electrons and holes through the lattice of ??Fe2O3 (hematite) is modeled as a valence alternation of iron cations using ab initio electronic structure calculations and electron transfer theory. Experimental studies have shown that the conductivity along the (001) basal plane is four orders of magnitude larger than the conductivity along the [001] direction. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e. the reorganization energy and the electronic coupling matrix element that enter Marcus? theory. The calculation of the electronic couplingmore » followed the Generalized Mulliken-Hush approach using the complete active space self-consistent field (CASSCF) method. Our findings demonstrate an approximately three orders of magnitude anisotropy in both electron and hole mobility between directions perpendicular and parallel to the c-axis, in good accord with experimental data. The anisotropy arises from the slowness of both electron and hole mobility across basal oxygen planes relative to that within iron bi-layers between basal oxygen planes. Interestingly, for elementary reaction steps along either of the directions considered, there is only approximately one order of magnitude difference in mobility between electrons and holes, in contrast to accepted classical arguments. Our findings indicate that the most important quantity underlying mobility differences is the electronic coupling, albeit the reorganization energy contributes as well. The large values computed for the electronic coupling suggest that charge transport reactions in hematite are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron spin coupling within the Fe?Fe donor-acceptor pair, while the reorganization energy is essentially independent of the electron spin coupling.« less

A molecularly based theory for electron transfer reorganization energy.

PubMed

Zhuang, Bilin; Wang, Zhen-Gang

2015-12-14

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

Die Attachment for -120 C to +20 C Thermal Cycling of Microelectronics for Future Mars Rovers: An Overview

NASA Technical Reports Server (NTRS)

Kirschman, Randall K.; Sokolowski, Witold M.; Kolawa, Elizabeth A.

1999-01-01

Active thermal control for electronics on Mars Rovers imposes a serious penalty in weight, volume, power consumption, and reliability. Thus, we propose that thermal control be eliminated for future Rovers. From a functional standpoint there is no reason that the electronics could not operate over the entire temperature range of the Martian environment, which can vary from a low of approximately equal -90 C to a high of approximately equal +20 C during the Martian night and day. The upper end of this range is well within that for conventional electronics. Although the lower end is considerably below that for which conventional--even high-reliability electronics is designed or tested, it is well established that electronic devices can operate to such low temperatures. The primary concern is reliability of the overall electronic system, especially in regard to the numerous daily temperature cycles that it would experience over the duration of a mission on Mars. Accordingly, key reliability issues have been identified for elimination of thermal control on future Mars Rovers. One of these is attachment of semiconductor die onto substrates and into packages. Die attachment is critical since it forms a mechanical, thermal and electrical interface between the electronic device and the substrate or package. This paper summarizes our initial investigation of existing information related to this issue, in order to form an opinion whether die attachment techniques exist, or could be developed with reasonable effort, to withstand the Mars thermal environment for a mission duration of approximately I year. Our conclusion, from a review of literature and personal contacts. is that die attachment can be made sufficiently reliable to satisfy the requirements of future Mars Rovers. Moreover, it appears that there are several possible techniques from which to choose and that the requirements could be met by judicious selection from existing methods using hard solders, soft solders, or organic adhesives. Thus from the standpoint of die attachment. it appears feasible to eliminate thermal control for Rover electronics. We recommend that this be further investigated and verified for the specific hardware and thermal conditions appropriate to Mars Rovers.

Electronic structure properties of UO2 as a Mott insulator

NASA Astrophysics Data System (ADS)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

Defect structure of web silicon ribbon

NASA Technical Reports Server (NTRS)

Cunningham, B.; Strunk, H.; Ast, D.

1980-01-01

The results of a preliminary study of two dendritic web samples are presented. The structure and electrical activity of the defects in the silicon webs were studied. Optical microscopy of chemically etched specimens was used to determine dislocation densities. Samples were mechanically polished, then Secco etched for approximately 5 minutes. High voltage transmission electron microscopy was used to characterize the crystallographic nature of the defects.

Calculation of Thermal Conductivity Coefficients of Electrons in Magnetized Dense Matter

NASA Astrophysics Data System (ADS)

Bisnovatyi-Kogan, G. S.; Glushikhina, M. V.

2018-04-01

The solution of Boltzmann equation for plasma in magnetic field with arbitrarily degenerate electrons and nondegenerate nuclei is obtained by Chapman-Enskog method. Functions generalizing Sonine polynomials are used for obtaining an approximate solution. Fully ionized plasma is considered. The tensor of the heat conductivity coefficients in nonquantized magnetic field is calculated. For nondegenerate and strongly degenerate plasma the asymptotic analytic formulas are obtained and compared with results of previous authors. The Lorentz approximation with neglecting of electron-electron encounters is asymptotically exact for strongly degenerate plasma. For the first time, analytical expressions for the heat conductivity tensor for nondegenerate electrons in the presence of a magnetic field are obtained in the three-polynomial approximation with account of electron-electron collisions. Account of the third polynomial improved substantially the precision of results. In the two-polynomial approximation, the obtained solution coincides with the published results. For strongly degenerate electrons, an asymptotically exact analytical solution for the heat conductivity tensor in the presence of a magnetic field is obtained for the first time. This solution has a considerably more complicated dependence on the magnetic field than those in previous publications and gives a several times smaller relative value of the thermal conductivity across the magnetic field at ωτ * 0.8.

Counterstreaming beams and flat-top electron distributions observed with Langmuir, Whistler, and compressional Alfvén waves in earth's magnetic tail.

PubMed

Teste, Alexandra; Parks, George K

2009-02-20

Relevant new clues to wave-particle interactions have been obtained in Earth's plasma sheet (PS). The plasma measurements made on Cluster spacecraft show that broadband (approximately 2-6 kHz) electrostatic emissions, in the PS boundary layer, are associated with cold counterstreaming electrons flowing at 5-12x10(3) km s(-1) through hot Maxwellian plasma. In the current sheet (CS), electromagnetic whistler mode waves (approximately 10-80 Hz) and compressional Alfvén waves (<2 Hz) are detected with flat-topped electron distributions whose cutoff speeds are approximately 15-17x10(3) km s(-1). These waves are damped in the central CS where |B|

Ionospheric modification at twice the electron cyclotron frequency.

PubMed

Djuth, F T; Pedersen, T R; Gerken, E A; Bernhardt, P A; Selcher, C A; Bristow, W A; Kosch, M J

2005-04-01

In 2004, a new transmission band was added to the HAARP high-frequency ionospheric modification facility that encompasses the second electron cyclotron harmonic at altitudes between approximately 220 and 330 km. Initial observations indicate that greatly enhanced airglow occurs whenever the transmission frequency approximately matches the second electron cyclotron harmonic at the height of the upper hybrid resonance. This is the reverse of what happens at higher electron cyclotron harmonics. The measured optical emissions confirm the presence of accelerated electrons in the plasma.

Reduction of leakage current at the gate edge of SDB SOI NMOS transistor

NASA Astrophysics Data System (ADS)

Kang, Sung-Weon; Lyu, Jong-Son; Kang, Jin-Young; Kang, Sang-Won; Lee, Jin-Hyo

1995-06-01

Leakage current through the parasitic channel formed at the sidewall of the SOI active region has been investigated by measuring the subthreshold I-V characteristics. Partially depleted (PD, approximately 2500 Angstrom) and fully depleted (FD, approximately 800 Angstrom) SOI NMOS transistors of enhancement mode have been fabricated using the silicon direct bonding (SDB) technology. Isolation processes for the SOI devices were LOCOS, LOCOS with channel stop ion implantation or fully recessed trench (FRT). The electron concentration of the parasitic channel is calculated by the PISCES Ilb simulation. As a result, leakage current of the FD mode SOI device with FRT isolation at the front and back gate biases of 0 V was reduced to approximately pA and no hump was seen on the drain current curve.

A simple approximation for the current-voltage characteristics of high-power, relativistic diodes

DOE PAGES

Ekdahl, Carl

2016-06-10

A simple approximation for the current-voltage characteristics of a relativistic electron diode is presented. The approximation is accurate from non-relativistic through relativistic electron energies. Although it is empirically developed, it has many of the fundamental properties of the exact diode solutions. Lastly, the approximation is simple enough to be remembered and worked on almost any pocket calculator, so it has proven to be quite useful on the laboratory floor.

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

DOE PAGES

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.; ...

2017-12-18

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Profiles of electron temperature and Bz along Earth's magnetotail

NASA Astrophysics Data System (ADS)

Artemyev, A. V.; Petrukovich, A. A.; Nakamura, R.; Zelenyi, L. M.

2013-06-01

We study the electron temperature distribution and the structure of the current sheet along the magnetotail using simultaneous observations from THEMIS spacecraft. We perform a statistical study of 40 crossings of the current sheet when the three spacecraft THB, THC, and THD were distributed along the tail in the vicinity of midnight with coordinates XB \\in [-30 RE, -20 RE], XC \\in [-20 RE, -15 RE], and XD ~ -10 RE. We obtain profiles of the average electron temperature \\mlab Te\\mrab and the average magnetic field \\mlab Bz\\mrab along the tail. Electron temperature and \\mlab Bz\\mrab increase towards the Earth with almost the same rates (i.e., ratio \\mlab Te\\mrab/\\mlab Bz\\mrab ≈ 2 keV/7 nT is approximately constant along the tail). We also use statistics of 102 crossings of the current sheet from THB and THC to estimate dependence of Te and Bz distributions on geomagnetic activity. The ratio \\mlab Te \\mrab/\\mlab Bz\\mrab depends on geomagnetic activity only slightly. Additionally we demonstrate that anisotropy of the electron temperature \\mlab T∥/T⊥\\mrab ≈ 1.1 is almost constant along the tail for X \\in [-30 RE, -10 RE].

Highly stable CuO incorporated TiO(2) catalyst for photo-catalytic hydrogen production from H(2)O.

PubMed

Bandara, J; Udawatta, C P K; Rajapakse, C S K

2005-11-01

A CuO incorporated TiO(2) catalyst was found to be an active photo-catalyst for the reduction of H(2)O under sacrificial conditions. The catalytic activity originates from the photogeneration of excited electrons in the conduction bands of both TiO(2) and CuO resulting in a build-up of excess electrons in the conduction band of CuO. Consequently, the accumulation of excess electrons in CuO causes a negative shift in the Fermi level of CuO. The efficient inter-particle charge transfer leads to a higher catalytic activity and the formation of highly reduced states of TiO(2)/CuO, which are stable even under oxygen saturated condition. Negative shift in the Fermi level of CuO of the catalyst TiO(2)/CuO gains the required over-voltage necessary for efficient water reduction reaction. The function of CuO is to help the charge separation and to act as a water reduction site. The amount of CuO and crystalline structure were found to be crucial for the catalytic activity and the optimum CuO loading was ca. approximately 5-10%(w/w).

Antibacterial Activity of Electrochemically Synthesized Colloidal Silver Nanoparticles Against Hospital-Acquired Infections

NASA Astrophysics Data System (ADS)

Thuc, Dao Tri; Huy, Tran Quang; Hoang, Luc Huy; Hoang, Tran Huy; Le, Anh-Tuan; Anh, Dang Duc

2017-06-01

This study evaluated the antibacterial activity of electrochemically synthesized colloidal silver nanoparticles (AgNPs) against hospital-acquired infections. Colloidal AgNPs were synthesized via a single process using bulk silver bars, bi-distilled water, trisodium citrate, and direct current voltage at room temperature. Colloidal AgNPs were characterized by transmission electron microscopy, field-emission scanning electron microscopy, and energy-dispersive x-ray analyses. The antibacterial activity of colloidal AgNPs against four bacterial strains isolated from clinical samples, including methicillin-resistant Staphylococcus aureus, Escherichia coli O157:H7, multidrug-resistant Pseudomonas aeruginosa, and carbapenem-resistant Klebsiella pneumonia, was evaluated by disc diffusion, minimum inhibitory concentration (MIC), and ultrathin sectioning electron microscopy. The results showed that the prepared AgNPs were 19.7 ± 4.3 nm in size, quasi-spherical, and of high purity. Zones of inhibition approximately 6-10 mm in diameter were found, corresponding to AgNPs concentrations of 50 μg/mL to 100 μg/mL. The MIC results revealed that the antibacterial activity of the prepared AgNPs was strongly dependent on the concentration and strain of the tested bacteria.

Purification and characterization of the amine dehydrogenase from a facultative methylotroph.

PubMed

Coleman, J P; Perry, J J

1984-01-01

Strain RA-6 is a pink-pigmented organism which can grow on a variety of substrates including methylamine. It can utilize methylamine as sole source of carbon via an isocitrate lyase negative serine pathway. Methylamine grown cells contain an inducible primary amine dehydrogenase [primary amine: (acceptor) oxidoreductase (deaminating)] which is not present in succinate grown cells. The amine dehydrogenase was purified to over 90% homogeneity. It is an acidic protein (isoelectric point of 5.37) with a molecular weight of 118,000 containing subunits with approximate molecular weights of 16,500 and 46,000. It is active on an array of primary terminal amines and is strongly inhibited by carbonyl reagents. Cytochrome c or artificial electron acceptors are required for activity; neither NAD nor NADP can serve as primary electron acceptor.

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

PubMed

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

2013-09-14

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

Polyhedral protein cages encase synaptic vesicles and participate in their attachment to the active zone.

PubMed

Zampighi, G A; Fisher, R S

1997-08-01

In an effort to elucidate the interactions between synaptic vesicles and the membrane of the active zone, we have investigated the structure of interneuronal asymmetric synapses in the neocortex of adult rats using thin-sectioning, freeze-fracture, and negative staining electron microscopy. We identified three subtypes of spherical synaptic vesicles. Type I were agranular vesicles of 47.5 +/- 3.8 nm (mean SD, n = 24) in diameter usually seen aggregated in clusters in the presynaptic bouton. Type II synaptic vesicles were composed of a approximately 45-nm-diameter lipid bilayer sphere encased in a cage 77 +/- 4.6 nm (mean SD, n = 42) in diameter. The cage was composed of open-faced pentamers 20-22 nm/side arranged as a regular polyhedron. Type II caged vesicles were found in clusters at the boutons, adhered to the active zone, and were also present in axons. Type III synaptic vesicles appeared as electron-dense spheres 60-75 nm in diameter abutted to the membrane of the active zone. Clathrin-coated vesicles and pits of 116.6 +/- 9 nm (mean SD, n = 14) in diameter were also present in both the pre- and postsynaptic sides. Freeze-fracture showed that some intrinsic membrane proteins in the active zone were arranged as pentamers exhibiting the same dimension of those forming cages (approximately 22 nm/side). From these data, we concluded that: (a) the presynaptic bouton contains a heterogeneous population of "caged" and "plain" synaptic vesicles and (b) type II synaptic vesicles bind to receptors in the active zone. Therefore, current models of transmitter release should take into account the substantial heterogeneity of the vesicle population and the binding of vesicular cages to the membrane of the active zone.

Optical-model potential for electron and positron elastic scattering by atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Radiative one- and two-electron transitions into the empty K shell of He-like ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kadrekar, Riddhi; Natarajan, L.

2011-12-15

The branching ratios between the single and double electron radiative transitions to empty K shell in He-like ions with 2s2p configuration are evaluated for 15 ions with 4{<=}Z{<=}26 using fully relativistic multiconfiguration Dirac-Fock wavefunctions in the active space approximation. The effects of configuration interaction and Breit contributions on the transition parameters have been analyzed in detail. Though the influence of Breit interaction on the electric dipole allowed one-electron radiative transitions is negligible, it substantially changes the spin-forbidden rates and the two-electron one-photon transition probabilities. Also, while the single electron transition rates are gauge independent, the correlated double-electron probabilities are foundmore » to be gauge sensitive. The probable uncertainties in the computed transition rates have been evaluated by considering the line strengths and the differences between the calculated and experimental transition energies as accuracy indicators. The present results are compared with other available experimental and theoretical data.« less

Constitutive NADPH-dependent electron transferase activity of the Nox4 dehydrogenase domain.

PubMed

Nisimoto, Yukio; Jackson, Heather M; Ogawa, Hisamitsu; Kawahara, Tsukasa; Lambeth, J David

2010-03-23

NADPH oxidase 4 (Nox4) is constitutively active, while Nox2 requires the cytosolic regulatory subunits p47(phox) and p67(phox) and activated Rac with activation by phorbol 12-myristate 13-acetate (PMA). This study was undertaken to identify the domain on Nox4 that confers constitutive activity. Lysates from Nox4-expressing cells exhibited constitutive NADPH- but not NADH-dependent hydrogen peroxide production with a K(m) for NADPH of 55 +/- 10 microM. The concentration of Nox4 in cell lysates was estimated using Western blotting and allowed calculation of a turnover of approximately 200 mol of H(2)O(2) min(-1) (mol of Nox4)(-1). A chimeric protein (Nox2/4) consisting of the Nox2 transmembrane (TM) domain and the Nox4 dehydrogenase (DH) domain showed H(2)O(2) production in the absence of cytosolic regulatory subunits. In contrast, chimera Nox4/2, consisting of the Nox4 TM and Nox2 DH domains, exhibited PMA-dependent activation that required coexpression of regulatory subunits. Nox DH domains from several Nox isoforms were purified and evaluated for their electron transferase activities. Nox1 DH, Nox2 DH, and Nox5 DH domains exhibited barely detectable activities toward artificial electron acceptors, while the Nox4 DH domain exhibited significant rates of reduction of cytochrome c (160 min(-1), largely superoxide dismutase-independent), ferricyanide (470 min(-1)), and other electron acceptors (artificial dyes and cytochrome b(5)). Rates were similar to those observed for H(2)O(2) production by the Nox4 holoenzyme in cell lysates. The activity required added FAD and was seen with NADPH but not NADH. These results indicate that the Nox4 DH domain exists in an intrinsically activated state and that electron transfer from NADPH to FAD is likely to be rate-limiting in the NADPH-dependent reduction of oxygen by holo-Nox4.

Compton scattering of self-absorbed synchrotron emission

NASA Astrophysics Data System (ADS)

Gao, He; Lei, Wei-Hua; Wu, Xue-Feng; Zhang, Bing

2013-11-01

Synchrotron self-Compton (SSC) scattering is an important emission mechanism in many astronomical sources, such as gamma-ray bursts (GRBs) and active galactic nuclei. We give a complete presentation of the analytical approximations for the Compton scattering of synchrotron emission with both weak and strong synchrotron self-absorption. All possible orders of the characteristic synchrotron spectral breaks (νa, νm and νc) are studied. In the weak self-absorption regime, i.e. νa < νc, the electron energy distribution is not modified by the self-absorption process. The shape of the SSC component broadly resembles that of synchrotron, but with the following features: The SSC flux increases linearly with frequency up to the SSC break frequency corresponding to the self-absorption frequency νa; and the presence of a logarithmic term in the high-frequency range of the SSC spectra makes it harder than the power-law approximation. In the strong absorption regime, i.e. νa > νc, heating of low-energy electrons due to synchrotron absorption leads to pile-up of electrons, and form a thermal component besides the broken power-law component. This leads to two-component (thermal + non-thermal) spectra for both the synchrotron and SSC spectral components. For νc < νa < νm, the spectrum is thermal (non-thermal) dominated if ν _a > √{ν _m ν _c} (ν _a < √{ν _m ν _c}). Similar to the weak-absorption regime, the SSC spectral component is broader than the simple broken power-law approximation. We derive the critical condition for strong absorption (electron pile-up), and discuss a case of GRB reverse shock emission in a wind medium, which invokes νa > max(νm, νc).

Onion-like nanoscale structures and fullerene-type cages formed by electron irradiation on turbostratic B{sub x}C{sub 1{minus}x} (x<0.2)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Golberg, D.; Bando, Y.; Kurashima, K.

Flakes of CVD grown B{sub x}C{sub 1{minus}x} (x<0.2) films were exposed to intense electron irradiation (flux density up to {approximately}100 A/cm{sup 2}) in a 300 kV high resolution electron microscope equipped with a field emission gun. The starting flakes revealed a turbostratic B{sub x}C{sub 1{minus}x} structure. The composition of the starting materials and irradiated products was determined by using electron energy loss spectroscopy (EELS). Depending on the electron dose applied, irradiation of the turbostratic material led to formation of soap-bubble-like irregularly-shaped objects (linear dimensions of {approximately}2--5 nm), onion- and semi-onion-like structures (d{approximately}10nm), nested fullerenes (3--14 shells) and elementary fullerene-type cagesmore » (d{approximately}0.7 nm). It is thought that these curled and closed nanostructures arise from a continuous bending of the hexagonal B{sub x}C{sub 1{minus}x} sheets under electron irradiation. Finally, some possible structural models of B{sub x}C{sub 1{minus}x} fullerenes are considered.« less

Target electron ionization in Li2+-Li collisions: A multi-electron perspective

NASA Astrophysics Data System (ADS)

Śpiewanowski, M. D.; Gulyás, L.; Horbatsch, M.; Kirchner, T.

2015-05-01

The recent development of the magneto-optical trap reaction-microscope has opened a new chapter for detailed investigations of charged-particle collisions from alkali atoms. It was shown that energy-differential cross sections for ionization from the outer-shell in O8+-Li collisions at 1500 keV/amu can be readily explained with the single-active-electron approximation. Understanding of K-shell ionization, however, requires incorporating many-electron effects. An ionization-excitation process was found to play an important role. We present a theoretical study of target electron removal in Li2+-Li collisions at 2290 keV/amu. The results indicate that in outer-shell ionization a single-electron process plays the dominant part. However, the K-shell ionization results are more difficult to interpret. On one hand, we find only weak contributions from multi-electron processes. On the other hand, a large discrepancy between experimental and single-particle theoretical results indicate that multi-electron processes involving ionization from the outer shell may be important for a complete understanding of the process. Work supported by NSERC, Canada and the Hungarian Scientific Research Fund.

Investigation of North Pond crustal fluids by poised potential methods

NASA Astrophysics Data System (ADS)

Jones, R. M.; Orcutt, B.

2017-12-01

Microbes are present in the deep subsurface but their rates of activity, potential metabolisms and roles in the environment are still largely unknown. The marine deep crustal subsurface accounts for approximately 2.3x1018 m2 of the earth's volume, making this environment potentially significant to earth processes despite low productivity inherent in resource limited conditions. This has implications for geochemical cycling and exploring limits of life, linking to the `follow the energy' approach for defining habitability on earth and further afield. Most resources for life in the marine deep crust originate from rock. One subset of lithotrophic interactions involves direct transfer between electron acceptors and donors embedded in minerals and microbes. In this investigation, poised potential methods such as chronoamperometry were used to investigate mineral-microbe electron transfer interactions in the context of North Pond, a Mid-Atlantic ridge site representative of cool, sediment-covered basalts that make up the majority of the deep marine subsurface. Electrodes were poised at potentials corresponding approximately to particular lithotrophic oxidation reactions to enrich for sub-sections of North Pond deep subsurface fluid communities that were associated with direct electron transfer at these potentials.

Local self-energies for V and Pd emergent from a nonlocal LDA+FLEX implementation

NASA Astrophysics Data System (ADS)

Savrasov, Sergey Y.; Resta, Giacomo; Wan, Xiangang

2018-04-01

In the spirit of recently developed LDA+U and LDA+DMFT methods, we implement a combination of density functional theory in its local density approximation (LDA) with a k - and ω -dependent self-energy found from diagrammatic fluctuational exchange (FLEX) approximation. The active Hilbert space here is described by the correlated subset of electrons which allows one to tremendously reduce the sizes of the matrices needed to represent charge and spin susceptibilities. The method is perturbative in nature but accounts for both bubble and ladder diagrams and accumulates the physics of momentum-resolved spin fluctuations missing in such popular approach as GW. As an application, we study correlation effects on band structures in V and Pd. The d -electron self-energies emergent from this calculation are found to be remarkably k independent. However, when we compare our calculated electronic mass enhancements against LDA+DMFT, we find that for the longstanding problem of spin fluctuations in Pd, LDA+FLEX delivers a better agreement with experiment, although this conclusion depends on a particular value of the Hubbard U used in the simulation. We also discuss outcomes of a recently proposed combination of k -dependent FLEX with dynamical mean-field theory (DMFT).

Materials and noncoplanar mesh designs for integrated circuits with linear elastic responses to extreme mechanical deformations.

PubMed

Kim, Dae-Hyeong; Song, Jizhou; Choi, Won Mook; Kim, Hoon-Sik; Kim, Rak-Hwan; Liu, Zhuangjian; Huang, Yonggang Y; Hwang, Keh-Chih; Zhang, Yong-wei; Rogers, John A

2008-12-02

Electronic systems that offer elastic mechanical responses to high-strain deformations are of growing interest because of their ability to enable new biomedical devices and other applications whose requirements are impossible to satisfy with conventional wafer-based technologies or even with those that offer simple bendability. This article introduces materials and mechanical design strategies for classes of electronic circuits that offer extremely high stretchability, enabling them to accommodate even demanding configurations such as corkscrew twists with tight pitch (e.g., 90 degrees in approximately 1 cm) and linear stretching to "rubber-band" levels of strain (e.g., up to approximately 140%). The use of single crystalline silicon nanomaterials for the semiconductor provides performance in stretchable complementary metal-oxide-semiconductor (CMOS) integrated circuits approaching that of conventional devices with comparable feature sizes formed on silicon wafers. Comprehensive theoretical studies of the mechanics reveal the way in which the structural designs enable these extreme mechanical properties without fracturing the intrinsically brittle active materials or even inducing significant changes in their electrical properties. The results, as demonstrated through electrical measurements of arrays of transistors, CMOS inverters, ring oscillators, and differential amplifiers, suggest a valuable route to high-performance stretchable electronics.

Interpretation of electron diffraction patterns from amorphous and fullerene-like carbon allotropes.

PubMed

Czigány, Zsolt; Hultman, Lars

2010-06-01

The short range order in amorphous and fullerene-like carbon compounds has been characterized by selected area electron diffraction (SAED) patterns and compared with simulations of model nanoclusters. Broad rings in SAED pattern from fullerene-like CN(x) at approximately 1.2, approximately 2, and approximately 3.5A indicate short-range order similar to that in graphite, but peak shifts indicate sheet curvature in agreement with high-resolution transmission electron microscopy images. Fullerene-like CP(x) exhibits rings at approximately 1.6 and 2.6A, which can be explained if it consists of fragments with short-range order and high curvature similar to that of C(20). Copyright 2010 Elsevier B.V. All rights reserved.

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang

2015-12-21

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is stronglymore » correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.« less

UAVSAR Active Electronically-Scanned Array

NASA Technical Reports Server (NTRS)

Sadowy, Gregory; Brown, Kyle; Chamberlain, Neil; Figueroa, Harry; Fisher, Charlie; Grando, Maurio; Hamilton, Gary; Vorperian, Vatche; Zawadzki, Mark

2010-01-01

The Uninhabited Airborne Vehicle Synthetic Aperture Radar (UAVSAR) L-band (1.2-1.3 GHz) repeat pass, interferometric synthetic aperture radar (InSAR) used for Earth science applications. Using complex radar images collected during separate passes on time scales of hours to years, changes in surface topography can be measured. The repeat-pass InSAR technique requires that the radar look angle be approximately the same on successive passes. Due to variations in aircraft attitude between passes, antenna beam steering is required to replicate the radar look angle. This paper describes an active, electronically steered array (AESA) that provides beam steering capability in the antenna azimuth plane. The array contains 24 transmit/receive modules generating 2800 W of radiated power and is capable of pulse-to-pulse beam steering and polarization agility. Designed for high reliability as well as serviceability, all array electronics are contained in single 178cm x 62cm x 12 cm air-cooled panel suitable for operation up 60,000 ft altitude.

Quenching of triplet-excited flavins by flavonoids. Structural assessment of antioxidative activity.

PubMed

Huvaere, Kevin; Olsen, Karsten; Skibsted, Leif H

2009-10-02

The mechanism of flavin-mediated photooxidation of flavonoids was investigated for aqueous solutions. Interaction of triplet-excited flavin mononucleotide with phenols, as determined by laser flash photolysis, occurred at nearly diffusion-controlled rates (k approximately 1.6 x 10(9) L mol(-1) s(-1) for phenol at pH 7, 293 K), but protection of the phenolic function by methylation inhibited reaction. Still, electron transfer was proposed as the dominating mechanism due to the lack of primary kinetic hydrogen/deuterium isotope effect and the low activation enthalpy (<20 kJ mol(-1)) for photooxidation. Activation entropy worked compensating in a series of phenolic derivatives, supporting a common oxidation mechanism. An ortho-hydroxymethoxy pattern was equally reactive (k approximately 2.3 x 10(9) L mol(-1) s(-1) for guaiacol at pH 7) as compounds with ortho-dihydroxy substitution (k approximately 2.4 x 10(9) L mol(-1) s(-1) for catechol at pH 7), which are generally referred to as good antioxidants. This refutes the common belief that stabilization of incipient phenoxyl radicals through intramolecular hydrogen bonding is the driving force behind the reducing activity of catechol-like compounds. Instead, such bonding improves ionization characteristics of the substrates, hence the differences in reactivity with (photo)oxidation of isolated phenols. Despite the similar reactivity, radicals from ortho-dihydroxy compounds are detected in high steady-state concentrations by electron paramagnetic resonance (EPR) spectroscopy, while those resulting from oxidation of ortho-hydroxymethoxy (or isolated phenolic) patterns were too reactive to be observed. The ability to deprotonate and form the corresponding radical anions at neutral pH was proposed as the decisive factor for stabilization and, consequently, for antioxidative action. Thus, substituting other ionizable functions for the ortho- or para-hydroxyl in phenolic compounds resulted in stable radical anion formation, as demonstrated for para-hydroxybenzoic acid, in contrast to its methyl ester.

A unitary convolution approximation for the impact-parameter dependent electronic energy loss

NASA Astrophysics Data System (ADS)

Schiwietz, G.; Grande, P. L.

1999-06-01

In this work, we propose a simple method to calculate the impact-parameter dependence of the electronic energy loss of bare ions for all impact parameters. This perturbative convolution approximation (PCA) is based on first-order perturbation theory, and thus, it is only valid for fast particles with low projectile charges. Using Bloch's stopping-power result and a simple scaling, we get rid of the restriction to low charge states and derive the unitary convolution approximation (UCA). Results of the UCA are then compared with full quantum-mechanical coupled-channel calculations for the impact-parameter dependent electronic energy loss.

Purely organic electroluminescent material realizing 100% conversion from electricity to light

PubMed Central

Kaji, Hironori; Suzuki, Hajime; Fukushima, Tatsuya; Shizu, Katsuyuki; Suzuki, Katsuaki; Kubo, Shosei; Komino, Takeshi; Oiwa, Hajime; Suzuki, Furitsu; Wakamiya, Atsushi; Murata, Yasujiro; Adachi, Chihaya

2015-01-01

Efficient organic light-emitting diodes have been developed using emitters containing rare metals, such as platinum and iridium complexes. However, there is an urgent need to develop emitters composed of more abundant materials. Here we show a thermally activated delayed fluorescence material for organic light-emitting diodes, which realizes both approximately 100% photoluminescence quantum yield and approximately 100% up-conversion of the triplet to singlet excited state. The material contains electron-donating diphenylaminocarbazole and electron-accepting triphenyltriazine moieties. The typical trade-off between effective emission and triplet-to-singlet up-conversion is overcome by fine-tuning the highest occupied molecular orbital and lowest unoccupied molecular orbital distributions. The nearly zero singlet–triplet energy gap, smaller than the thermal energy at room temperature, results in an organic light-emitting diode with external quantum efficiency of 29.6%. An external quantum efficiency of 41.5% is obtained when using an out-coupling sheet. The external quantum efficiency is 30.7% even at a high luminance of 3,000 cd m−2. PMID:26477390

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling.

PubMed

Grell, Gilbert; Bokarev, Sergey I; Winter, Bernd; Seidel, Robert; Aziz, Emad F; Aziz, Saadullah G; Kühn, Oliver

2015-08-21

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H2O)6](2+) complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

Ultrafast endocytosis at mouse hippocampal synapses

NASA Astrophysics Data System (ADS)

Watanabe, Shigeki; Rost, Benjamin R.; Camacho-Pérez, Marcial; Davis, M. Wayne; Söhl-Kielczynski, Berit; Rosenmund, Christian; Jorgensen, Erik M.

2013-12-01

To sustain neurotransmission, synaptic vesicles and their associated proteins must be recycled locally at synapses. Synaptic vesicles are thought to be regenerated approximately 20s after fusion by the assembly of clathrin scaffolds or in approximately 1s by the reversal of fusion pores via `kiss-and-run' endocytosis. Here we use optogenetics to stimulate cultured hippocampal neurons with a single stimulus, rapidly freeze them after fixed intervals and examine the ultrastructure using electron microscopy--`flash-and-freeze' electron microscopy. Docked vesicles fuse and collapse into the membrane within 30ms of the stimulus. Compensatory endocytosis occurs within 50 to 100ms at sites flanking the active zone. Invagination is blocked by inhibition of actin polymerization, and scission is blocked by inhibiting dynamin. Because intact synaptic vesicles are not recovered, this form of recycling is not compatible with kiss-and-run endocytosis; moreover, it is 200-fold faster than clathrin-mediated endocytosis. It is likely that `ultrafast endocytosis' is specialized to restore the surface area of the membrane rapidly.

Energy and angular distributions of electron emission from diatomic molecules by bare ion impact

NASA Astrophysics Data System (ADS)

Mondal, A.; Mandal, C. R.; Purkait, M.

2015-06-01

The three-Coulomb wave model has been used extensively to study the energy and angular distributions of double-differential cross sections (DDCS) of electron emissions from hydrogen and nitrogen molecules by bare ion impact at intermediate and high energies. In the present model, we have expressed the molecular triple differential cross section in terms of the corresponding atomic triple differential cross section multiplied by the occupation number and the average Rayleigh interference factor, which accounts for the two-center interference effect. Here we have used an active electron approximation of the molecule as a whole in the initial channel. To account for the effect of passive electrons, we have constructed a model potential that satisfies the initial conditions and the corresponding wavefunction has been calculated from the model Hamiltonian of the active electron in the target. In the final channel, we have used a hydrogenic model with an effective nuclear charge that is calculated from its binding energy. In this model, the correlated motion of the particles in the exit channel of the reaction is considered by an adequate product of three-Coulomb functions. The emitted electron, the incident projectile ion and the residual ion are considered to be in same plane. The obtained results are compared with other recent theoretical and experimental findings. There is an overall agreement of the calculations with the experimental data for electron emission cross sections.

Electronic transport coefficients in plasmas using an effective energy-dependent electron-ion collision-frequency

NASA Astrophysics Data System (ADS)

Faussurier, G.; Blancard, C.; Combis, P.; Decoster, A.; Videau, L.

2017-10-01

We present a model to calculate the electrical and thermal electronic conductivities in plasmas using the Chester-Thellung-Kubo-Greenwood approach coupled with the Kramers approximation. The divergence in photon energy at low values is eliminated using a regularization scheme with an effective energy-dependent electron-ion collision-frequency. Doing so, we interpolate smoothly between the Drude-like and the Spitzer-like regularizations. The model still satisfies the well-known sum rule over the electrical conductivity. Such kind of approximation is also naturally extended to the average-atom model. A particular attention is paid to the Lorenz number. Its nondegenerate and degenerate limits are given and the transition towards the Drude-like limit is proved in the Kramers approximation.

Two-dimensional model of resonant electron collisions with diatomic molecules and molecular cations

NASA Astrophysics Data System (ADS)

Vana, Martin; Hvizdos, David; Houfek, Karel; Curik, Roman; Greene, Chris H.; Rescigno, Thomas N.; McCurdy, C. William

2016-05-01

A simple model for resonant collisions of electrons with diatomic molecules with one electronic and one nuclear degree of freedom (2D model) which was solved numerically exactly within the time-independent approach was used to probe the local complex potential approximation and nonlocal approximation to nuclear dynamics of these collisions. This model was reformulated in the time-dependent picture and extended to model also electron collisions with molecular cations, especially with H2+.This model enables an assessment of approximate methods, such as the boomerang model or the frame transformation theory. We will present both time-dependent and time-independent results and show how we can use the model to extract deeper insight into the dynamics of the resonant collisions.

Monolayer-protected clusters of gold nanoparticles: impacts of stabilizing ligands on the heterogeneous electron transfer dynamics and voltammetric detection.

PubMed

Pillay, Jeseelan; Ozoemena, Kenneth I; Tshikhudo, Robert T; Moutloali, Richard M

2010-06-01

Surface electrochemistry of novel monolayer-protected gold nanoparticles (MPCAuNPs) is described. Protecting ligands, (1-sulfanylundec-11-yl)tetraethylene glycol (PEG-OH) and (1-sulfanylundec-11-yl)poly(ethylene glycol)ic acid (PEG-COOH), of three different percent ratios (PEG-COOH:PEG-OH), 1:99 (MPCAuNP-COOH(1%)), 50:50 (MPCAuNP-COOH(50%)), and 99:1 (MPCAuNP-COOH(99%)), were studied. The electron transfer rate constants (k(et)/s(-1)) in organic medium decreased as the concentration of the surface-exposed -COOH group in the protecting monolayer ligand is increased: MPCAuNP-COOH(1%) (approximately 5 s(-1)) > MPCAuNP-COOH(50%) (approximately 4 s(-1)) > MPCAuNP-COOH(99%) (approximately 0.5 s(-1)). In aqueous medium, the trend is reversed. The surface pK(a) was estimated as approximately 8.2 for the MPCAuNP-COOH(1%), while both MPCAuNP-COOH(50%) and MPCAuNP-COOH(99%) showed two pK(a) values of about 5.0 and approximately 8.0. These results have been interpreted in terms of the quasi-solidity and quasi-liquidity of the terminal -OH and -COOH head groups, respectively. MPCAuNP-COOH(99%) excellently suppressed the voltammetric response of the ascorbic acid but enhanced the electrocatalytic detection of epinephrine compared to the other MPCAuNPs studied. This study reveals important factors that should be considered when designing electrode devices that employ monolayer-protected gold nanoparticles and possibly for some other redox-active metal nanoparticles.

Expanding the study of internet gambling behavior: trends within the Icelandic lottery and sportsbetting platform.

PubMed

Gray, Heather M; Jónsson, Guðberg K; LaPlante, Debi A; Shaffer, Howard J

2015-06-01

As rates of Internet gambling participation increase worldwide, so too does the need to understand how people engage in this form of gambling. This study represents the first examination of actual Internet gambling records within Iceland, a Nordic country with an active Internet lottery market that imposes strict regulations on gambling operator licenses. We summarized electronic betting records of a cohort of subscribers to the Internet betting service provider Íslensk Getspá. We observed that the typical subscriber bet approximately 3 days per month and made fewer than two bets per gambling day, each worth approximately the equivalent of $4 US. Subscribers lost the bulk (96%) of the amount they wagered, for a total loss of approximately $40 across the 2-year window of observation. Although these observations do not support the view of Internet gambling as an activity that is inherently risky for the typical subscriber, we did observe discontinuity across the distributions of gambling behavior, with the top 1% of subscribers making more than three bets per day.

On singlet s-wave electron-hydrogen scattering.

NASA Technical Reports Server (NTRS)

Madan, R. N.

1973-01-01

Discussion of various zeroth-order approximations to s-wave scattering of electrons by hydrogen atoms below the first excitation threshold. The formalism previously developed by the author (1967, 1968) is applied to Feshbach operators to derive integro-differential equations, with the optical-potential set equal to zero, for the singlet and triplet cases. Phase shifts of s-wave scattering are computed in the zeroth-order approximation of the Feshbach operator method and in the static-exchange approximation. It is found that the convergence of numerical computations is faster in the former approximation than in the latter.

Minimax rational approximation of the Fermi-Dirac distribution.

PubMed

Moussa, Jonathan E

2016-10-28

Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(ϵ -1 )) poles to achieve an error tolerance ϵ at temperature β -1 over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δ occ , the occupied energy interval. This is particularly beneficial when Δ ≫ Δ occ , such as in electronic structure calculations that use a large basis set.

Minimax rational approximation of the Fermi-Dirac distribution

NASA Astrophysics Data System (ADS)

Moussa, Jonathan E.

2016-10-01

Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(ɛ-1)) poles to achieve an error tolerance ɛ at temperature β-1 over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δocc, the occupied energy interval. This is particularly beneficial when Δ ≫ Δocc, such as in electronic structure calculations that use a large basis set.

Reduction of bromate to bromide coupled to acetate oxidation by anaerobic mixed microbial cultures.

PubMed

van Ginkel, C G; van Haperen, A M; van der Togt, B

2005-01-01

Bromate, a weakly mutagenic oxidizing agent, exists in surface waters. The biodegradation of bromate was investigated by assessing the ability of mixed cultures of micro-organisms for utilization of bromate as electron acceptor and acetate as electron donor. Reduction of bromate was only observed at relatively low concentrations (<3.0 mM) in the absence of molecular oxygen. Under these conditions bromate was reduced stoichiometrically to bromide. Unadapted sludge from an activated sludge treatment plant and a digester reduced bromate without lag period at a constant rate. Using an enrichment culture adapted to bromate, it was demonstrated that bromate was a terminal electron acceptor for anaerobic growth. Approximately 50% of the acetate was utilized for growth with bromate by the enrichment culture. A doubling of 20 h was estimated from a logarithmic growth curve. Other electron acceptors, like perchlorate, chlorate and nitrate, were not reduced or at negligible rates by bromate-utilizing microorganisms.

Final Technical Report for Grant DE-FG02-04ER54795

DOE Office of Scientific and Technical Information (OSTI.GOV)

Merlino, Robert L

This is the final technical report for DOE Grant #DE-FG02-04ER54795-Experimental Investigations of Fundamental Processes in Dusty Plasmas. A plasma is an ionized gas, and a dusty plasmas is a plasma that contains, in addition to electrons and ions, micron-sized dust particles. The dust particles acquire and electric charge in the plasma by collecting electrons and ions. The electrons move more rapidly than the ions, so the dust charge is negative. A 1 micron dust particle in a typical low temperature plasma has a charge corresponding to approximately 2000 electrons. Dusty plasmas are naturally found in astrophysical plasmas, planetary rings, technologicalmore » plasmas, and magnetic fusion plasmas. The goal of this project was to study in the laboratory, the basic physical processes that occur in dusty plasmas. This report provides a summary of the major scientific products and activities of this award.« less

Dual-Enzyme Characteristics of Polyvinylpyrrolidone-Capped Iridium Nanoparticles and Their Cellular Protective Effect against H2O2-Induced Oxidative Damage.

PubMed

Su, Hua; Liu, Dan-Dan; Zhao, Meng; Hu, Wei-Liang; Xue, Shan-Shan; Cao, Qian; Le, Xue-Yi; Ji, Liang-Nian; Mao, Zong-Wan

2015-04-22

Polyvinylpyrrolidone-stabilized iridium nanoparticles (PVP-IrNPs), synthesized by the facile alcoholic reduction method using abundantly available PVP as protecting agents, were first reported as enzyme mimics showing intrinsic catalase- and peroxidase-like activities. The preparation procedure was much easier and more importantly, kinetic studies found that the catalytic activity of PVP-IrNPs was comparable to previously reported platinum nanoparticles. Transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) characterization indicated that PVP-IrNPs had the average size of approximately 1.5 nm and mainly consisted of Ir(0) chemical state. The mechanism of PVP-IrNPs' dual-enzyme activities was investigated using XPS, Electron spin resonance (ESR) and cytochrome C-based electron transfer methods. The catalase-like activity was related to the formation of oxidized species Ir(0)@IrO2 upon reaction with H2O2. The peroxidase-like activity originated from their ability acting as electron transfer mediators during the catalysis cycle, without the production of hydroxyl radicals. Interestingly, the protective effect of PVP-IrNPs against H2O2-induced cellular oxidative damage was investigated in an A549 lung cancer cell model and PVP-IrNPs displayed excellent biocompatibility and antioxidant activity. Upon pretreatment of cells with PVP-IrNPs, the intracellular reactive oxygen species (ROS) level in response to H2O2 was decreased and the cell viability increased. This work will facilitate studies on the mechanism and biomedical application of nanomaterials-based enzyme mimic.

Laboratory observation of electron phase-space holes during magnetic reconnection.

PubMed

Fox, W; Porkolab, M; Egedal, J; Katz, N; Le, A

2008-12-19

We report the observation of large-amplitude, nonlinear electrostatic structures, identified as electron phase-space holes, during magnetic reconnection experiments on the Versatile Toroidal Facility at MIT. The holes are positive electric potential spikes, observed on high-bandwidth ( approximately 2 GHz) Langmuir probes. Investigations with multiple probes establish that the holes travel at or above the electron thermal speed and have a three-dimensional, approximately spherical shape, with a scale size approximately 2 mm. This corresponds to a few electron gyroradii, or many tens of Debye lengths, which is large compared to holes considered in simulations and observed by satellites, whose length scale is typically only a few Debye lengths. Finally, a statistical study over many discharges confirms that the holes appear in conjunction with the large inductive electric fields and the creation of energetic electrons associated with the magnetic energy release.

Total Born approximation cross sections for single electron loss by atoms and ions colliding with atoms

NASA Technical Reports Server (NTRS)

Rule, D. W.

1977-01-01

The first born approximation (FBA) is applied to the calculation of single electron loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions were used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors were used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge was explored in the case of hydrogen-like ions. Scaling of the cross section with respect to the target nuclear charge for electron loss by Fe (+25) in collision with neutral atoms ranging from H to Fe is also examined. These results were compared to those of the binary encounter approximation and to the FBA for the case of ionization by completely stripped target ions.

Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cioslowski, Jerzy, E-mail: jerzy@wmf.univ.szczecin.pl; Piris, Mario; Matito, Eduard

2015-12-07

A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even moremore » importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.« less

The Kubo-Greenwood formula as a result of the random phase approximation for the electrons of the metal

NASA Astrophysics Data System (ADS)

Ivliev, S. V.

2017-12-01

For calculation of short laser pulse absorption in metal the imaginary part of permittivity, which is simply related to the conductivity, is required. Currently to find the static and dynamic conductivity the Kubo-Greenwood formula is most commonly used. It describes the electromagnetic energy absorption in the one-electron approach. In the present study, this formula is derived directly from the expression for the permittivity expression in the random phase approximation, which in fact is equivalent to the method of the mean field. The detailed analysis of the role of electron-electron interaction in the calculation of the matrix elements of the velocity operator is given. It is shown that in the one-electron random phase approximation the single-particle conductive electron wave functions in the field of fixed ions should be used. The possibility of considering the exchange and correlation effects by means of an amendment to a local function field is discussed.

Temperature dependence of low-energy positron-induced Auger-electron emission: Evidence for high surface sensitivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mayer, R.; Schwab, A.; Weiss, A.

1990-08-01

We report the experimental observation of the temperature dependence of the intensity of low-energy positron-annihilation-induced Auger-electron emission spectroscopy (PAES) from Cu(100). These studies show that the mechanism for stimulating Auger electrons is found to compete with positronium (Ps) emission from a surface. The positrons that induce Auger-electron emission therefore originate from the same surface state from which Ps is thermally desorbed. Hence, PAES should have higher surface sensitivity ({approximately}1 A) relative to conventional methods for generating Auger-electron emission from surfaces ({approximately}5--10 A).

ELECTRONIC DIGITAL COMPUTER

DOEpatents

Stone, J.J. Jr.; Bettis, E.S.; Mann, E.R.

1957-10-01

The electronic digital computer is designed to solve systems involving a plurality of simultaneous linear equations. The computer can solve a system which converges rather rapidly when using Von Seidel's method of approximation and performs the summations required for solving for the unknown terms by a method of successive approximations.

The effect of functional groups on reduction and activation of quinone bioreductive agents by DT-diaphorase.

PubMed

Fourie, Jeanne; Oleschuk, Curtis J; Guziec, Frank; Guziec, Lynn; Fiterman, Derek J; Monterrosa, Cielo; Begleiter, Asher

2002-02-01

Bioreductive antitumor agents are an important class of anticancer drugs that include the clinically used drug, mitomycin C, and new agents such as EO9 and tirapazamine that have recently been tested in clinical trials. These agents require activation by reductive enzymes such as DT-diaphorase or NADPH:cytochrome P450 reductase. A major focus for improving cancer chemotherapy has been to increase the selectivity and targeting of antitumor drugs to tumor cells. Bioreductive antitumor agents are ideally suited to improving tumor selectivity by an enzyme-directed approach to tumor targeting. However, none of the bioreductive agents developed to date has been specific for activation by a single reductive enzyme. This is in part due to a lack of knowledge about structural factors that confer selectivity for activation by reductive enzymes. The purpose of this study was to investigate the ability of specific functional groups to modify reduction and activation of quinone bioreductive agents by DT-diaphorase. We used a series of model benzoquinone mustard (BM) bioreductive agents and compared the parent compound BM to MBM, which has a strong electron-donating methoxy group, MeBM, which has a weaker electron-donating methyl group, CBM, which has an electron-withdrawing chloro group, and PBM and its structural isomer, meta-PBM (m-PBM), which both have sterically bulky benzene rings attached to the quinone moiety. We determined the rate of reduction of these agents by purified human DT-diaphorase under hypoxic and aerobic conditions. We also measured the cytotoxic activity of these agents in human tumor cell lines with and without the DT-diaphorase inhibitor, dicoumarol. Under hypoxic conditions in vitro, the t(1/2) values for reduction of the analogs by purified DT-diaphorase were 4, 6, 8, 9, 10 and 21 min for BM, MeBM, CBM, MBM, PBM and m-PBM, respectively. Under aerobic conditions the rank order of redox cycling after two-electron reduction by DT-diaphorase was MBM > MeBM > BM approximately CBM approximately PBM approximately m-PBM. The rate of reduction by DT-diaphorase of HBM, a non-alkylating analog of BM, was similar to that of BM under hypoxic conditions, and the rate of redox cycling under aerobic conditions was comparable to that of BM, suggesting that structural changes to the cytotoxic group of these BMs do not affect DT-diaphorase-mediated reduction and redox cycling potential. MBM, MeBM and PBM were more toxic than BM in the NCI-H661 human non-small-cell lung cancer cells and SK-MEL-28 human melanoma cells, while CBM displayed significantly increased cytotoxic activity compared to BM only in the NCI H661 cells. m-PBM had similar cytotoxic activity compared with BM in both cell lines. These cell lines have moderate to high levels of DT-diaphorase activity. When cells were pretreated with the DT-diaphorase inhibitor, dicoumarol, the cytotoxic activity of BM increased while that of MBM decreased in both cell lines, suggesting that BM was inactivated by DT-diaphorase while MBM was activated by this enzyme. Pretreatment of the SK-MEL-28 melanoma cells with dicoumarol resulted in an increased cytotoxic activity of MeBM, but pretreatment of the NCI-H661 cells did not affect the cytotoxicity of MeBM. This suggests, that similar to the results with BM, DT-diaphorase is an inactivating enzyme for MeBM in the SK-MEL-28 cell line. Dicoumarol had no significant effect on the cytotoxicity of CBM, PBM or m-PBM in both cell lines. These studies demonstrated that functional groups can significantly affect the reduction and activation of bioreductive agents by DT-diaphorase. All the functional groups decreased the rate of reduction of the quinone group by DT-diaphorase. Since MeBM and MBM, with electron-donating functional groups, and CBM with an electron-withdrawing functional group had similar half-lives of reduction by DT-diaphorase, steric rather than electronic effects of the functional groups appear to be more important for modifying the rate of reduction by DT-diaphorase. Steric effects on reduction by DT-diaphorase were also influenced by the position of the functional group on the quinone ring moiety, as the reduction of m-PBM was much slower than the reduction of PBM. The electron-donating methoxy and methyl functional groups increased the ability of the reduced products of MBM and MeBM to undergo redox cycling. DT-diaphorase appeared to be an activating enzyme for MBM. This may have resulted in part from increased formation of reactive oxygen species resulting from the increased redox cycling by MBM. In contrast, DT-diaphorase was an inactivating enzyme for BM, and for MeBM in the SK-MEL-28 melanoma cells, possibly because the hydroquinone product of BM and MeBM may be less cytotoxic than the semiquinone produced by one-electron reduction by NADPH:cytochrome P450 reductase.

Impact of state-specific flowfield modeling on atomic nitrogen radiation

NASA Astrophysics Data System (ADS)

Johnston, Christopher O.; Panesi, Marco

2018-01-01

A hypersonic flowfield model that treats electronic levels of the dominant afterbody radiator N as individual species is presented. This model allows electron-ion recombination rate and two-temperature modeling improvements, the latter which are shown to decrease afterbody radiative heating by up to 30%. This decrease is primarily due to the addition of the electron-impact excitation energy-exchange term to the energy equation governing the vibrational-electronic electron temperature. This model also allows the validity of the often applied quasi-steady-state (QSS) approximation to be assessed. The QSS approximation is shown to fail throughout most of the afterbody region for lower electronic states, although this impacts the radiative intensity reaching the surface by less than 15%. By computing the electronic-state populations of N within the flowfield solver, instead of through the QSS approximation in the radiation solver, the coupling of nonlocal radiative transition rates to the species continuity equations becomes feasible. Implementation of this higher-fidelity level of coupling between the flowfield and radiation solvers is shown to increase the afterbody radiation by up to 50% relative to the conventional model.

Resources and rewards for clerkship directors: how surgery compares.

PubMed

Ephgrave, Kimberly; Ferguson, Kristi; Shaaban, Aimen; Hoshi, Hisakazu

2010-01-01

Clerkship directors (CDs) are key educators and active clinicians. In 2003, the Alliance for Clinical Education published standards for CD resources and responsibilities, but how reality compares is unknown. Representatives from each core clinical disciplines' CD organizations created an electronic survey that CDs received in 2006-2007. More than 500 CDs responded, including 71 surgeons. Surgeons reported spending approximately 27% of professional time on education. Most have codirectors, so total CD effort approximates the greater than 50% Alliance for Clinical Education guidelines. No disciplines' CDs have more than one support staff as recommended. Surgeons have the least clinic time, but the most inpatient weeks and many publications. Surgery CD concerns are curricula and simulation; few believe being a CD impairs academic advancement and more than 95% believe it enhances work satisfaction. Surgery CDs are clinically active and academically productive. Although few surgery CDs have the recommended support staff, more than 95% report being a CD enhances work satisfaction.

Observations of the 3-D distribution of interplanetary electrons and ions from solar wind plasma to low energy cosmic rays

NASA Technical Reports Server (NTRS)

Lin, R. P.; Anderson, K. A.; Ashford, S.; Carlson, C.; Curtis, D.; Ergun, R.; Larson, D.; McFadden, J.; McCarthy, M.; Parks, G. K.

1995-01-01

The 3-D Plasma and Energetic Particle instrument on the GGS Wind spacecraft (launched November 1, 1994) is designed to make measurements of the full three-dimensional distribution of suprathermal electrons and ions from solar wind plasma to low energy cosmic rays, with high sensitivity, wide dynamic range, good energy and angular resolution, and high time resolution. Three pairs of double-ended telescopes, each with two or three closely sandwiched passivated ion implanted silicon detectors measure electrons and ions from approximately 20 keV to greater than or equal to 300 keV. Four top-hat symmetrical spherical section electrostatic analyzers with microchannel plate detectors, a large and a small geometric factor analyzer for electrons and a similar pair for ions, cover from approximately 3 eV to 30 keV. We present preliminary observations of the electron and ion distributions in the absence of obvious solar impulsive events and upstream particles. The quiet time electron energy spectrum shows a smooth approximately power law fall-off extending from the halo population at a few hundred eV to well above approximately 100 keV The quiet time ion energy spectrum also shows significant fluxes over this energy range. Detailed 3-D distributions and their temporal variations will be presented.

Nonuniform discharge currents in active plasma lenses

DOE PAGES

van Tilborg, J.; Barber, S. K.; Tsai, H. -E.; ...

2017-03-24

Active plasma lenses have attracted interest in novel accelerator applications due to their ability to provide large-field-gradient (short focal length), tunable, and radially symmetric focusing for charged particle beams. However, if the discharge current is not flowing uniformly as a function of radius, one can expect a radially varying field gradient as well as potential emittance degradation. We have investigated this experimentally for a 1-mm-diameter active plasma lens. The measured near-axis field gradient is approximately 35% larger than expected for a uniform current distribution, and at overfocusing currents ring-shaped electron beams are observed. These observations are explained by simulations.

Nonuniform discharge currents in active plasma lenses

NASA Astrophysics Data System (ADS)

van Tilborg, J.; Barber, S. K.; Tsai, H.-E.; Swanson, K. K.; Steinke, S.; Geddes, C. G. R.; Gonsalves, A. J.; Schroeder, C. B.; Esarey, E.; Bulanov, S. S.; Bobrova, N. A.; Sasorov, P. V.; Leemans, W. P.

2017-03-01

Active plasma lenses have attracted interest in novel accelerator applications due to their ability to provide large-field-gradient (short focal length), tunable, and radially symmetric focusing for charged particle beams. However, if the discharge current is not flowing uniformly as a function of radius, one can expect a radially varying field gradient as well as potential emittance degradation. We have investigated this experimentally for a 1-mm-diameter active plasma lens. The measured near-axis field gradient is approximately 35% larger than expected for a uniform current distribution, and at overfocusing currents ring-shaped electron beams are observed. These observations are explained by simulations.

Intrinsic microstructure of Si/GaAs heterointerfaces fabricated by surface-activated bonding at room temperature

NASA Astrophysics Data System (ADS)

Ohno, Yutaka; Yoshida, Hideto; Takeda, Seiji; Liang, Jianbo; Shigekawa, Naoteru

2018-02-01

The intrinsic microstructure of Si/GaAs heterointerfaces fabricated by surface-activated bonding at room temperature is examined by plane-view transmission electron microscopy (TEM) and cross-sectional scanning TEM using damage-free TEM specimens prepared only by mechanochemical etching. The bonded heterointerfaces include an As-deficient crystalline GaAs layer with a thickness of less than 1 nm and an amorphous Si layer with a thickness of approximately 3 nm, introduced by the irradiation of an Ar atom beam for surface activation before bonding. It is speculated that the interface resistance mainly originates from the As-deficient defects in the former layer.

Bimolecular Rate Constants for FAD-Dependent Glucose Dehydrogenase from Aspergillus terreus and Organic Electron Acceptors.

PubMed

Tsuruoka, Nozomu; Sadakane, Takuya; Hayashi, Rika; Tsujimura, Seiya

2017-03-10

The flavin adenine dinucleotide-dependent glucose dehydrogenase (FAD-GDH) from Aspergillus species require suitable redox mediators to transfer electrons from the enzyme to the electrode surface for the application of bioelectrical devices. Although several mediators for FAD-GDH are already in use, they are still far from optimum in view of potential, kinetics, sustainability, and cost-effectiveness. Herein, we investigated the efficiency of various phenothiazines and quinones in the electrochemical oxidation of FAD-GDH from Aspergillus terreus . At pH 7.0, the logarithm of the bimolecular oxidation rate constants appeared to depend on the redox potentials of all the mediators tested. Notably, the rate constant of each molecule for FAD-GDH was approximately 2.5 orders of magnitude higher than that for glucose oxidase from Aspergillus sp. The results suggest that the electron transfer kinetics is mainly determined by the formal potential of the mediator, the driving force of electron transfer, and the electron transfer distance between the redox active site of the mediator and the FAD, affected by the steric or chemical interactions. Higher k ₂ values were found for ortho-quinones than for para-quinones in the reactions with FAD-GDH and glucose oxidase, which was likely due to less steric hindrance in the active site in the case of the ortho-quinones.

QPROP: A Schrödinger-solver for intense laser atom interaction

NASA Astrophysics Data System (ADS)

Bauer, Dieter; Koval, Peter

2006-03-01

The QPROP package is presented. QPROP has been developed to study laser-atom interaction in the nonperturbative regime where nonlinear phenomena such as above-threshold ionization, high order harmonic generation, and dynamic stabilization are known to occur. In the nonrelativistic regime and within the single active electron approximation, these phenomena can be studied with QPROP in the most rigorous way by solving the time-dependent Schrödinger equation in three spatial dimensions. Because QPROP is optimized for the study of quantum systems that are spherically symmetric in their initial, unperturbed configuration, all wavefunctions are expanded in spherical harmonics. Time-propagation of the wavefunctions is performed using a split-operator approach. Photoelectron spectra are calculated employing a window-operator technique. Besides the solution of the time-dependent Schrödinger equation in single active electron approximation, QPROP allows to study many-electron systems via the solution of the time-dependent Kohn-Sham equations. Program summaryProgram title:QPROP Catalogue number:ADXB Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXB Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computer on which program has been tested:PC Pentium IV, Athlon Operating system:Linux Program language used:C++ Memory required to execute with typical data:Memory requirements depend on the number of propagated orbitals and on the size of the orbitals. For instance, time-propagation of a hydrogenic wavefunction in the perturbative regime requires about 64 KB RAM (4 radial orbitals with 1000 grid points). Propagation in the strongly nonperturbative regime providing energy spectra up to high energies may need 60 radial orbitals, each with 30000 grid points, i.e. about 30 MB. Examples are given in the article. No. of bits in a word:Real and complex valued numbers of double precision are used No. of lines in distributed program, including test data, etc.:69 995 No. of bytes in distributed program, including test data, etc.: 2 927 567 Peripheral used:Disk for input-output, terminal for interaction with the user CPU time required to execute test data:Execution time depends on the size of the propagated orbitals and the number of time-steps Distribution format:tar.gz Nature of the physical problem:Atoms put into the strong field of modern lasers display a wealth of novel phenomena that are not accessible to conventional perturbation theory where the external field is considered small as compared to inneratomic forces. Hence, the full ab initio solution of the time-dependent Schrödinger equation is desirable but in full dimensionality only feasible for no more than two (active) electrons. If many-electron effects come into play or effective ground state potentials are needed, (time-dependent) density functional theory may be employed. QPROP aims at providing tools for (i) the time-propagation of the wavefunction according to the time-dependent Schrödinger equation, (ii) the time-propagation of Kohn-Sham orbitals according to the time-dependent Kohn-Sham equations, and (iii) the energy-analysis of the final one-electron wavefunction (or the Kohn-Sham orbitals). Method of solution:An expansion of the wavefunction in spherical harmonics leads to a coupled set of equations for the radial wavefunctions. These radial wavefunctions are propagated using a split-operator technique and the Crank-Nicolson approximation for the short-time propagator. The initial ground state is obtained via imaginary time-propagation for spherically symmetric (but otherwise arbitrary) effective potentials. Excited states can be obtained through the combination of imaginary time-propagation and orthogonalization. For the Kohn-Sham scheme a multipole expansion of the effective potential is employed. Wavefunctions can be analyzed using the window-operator technique, facilitating the calculation of electron spectra, either angular-resolved or integrated Restrictions onto the complexity of the problem:The coupling of the atom to the external field is treated in dipole approximation. The time-dependent Schrödinger solver is restricted to the treatment of a single active electron. As concerns the time-dependent density functional mode of QPROP, the Hartree-potential (accounting for the classical electron-electron repulsion) is expanded up to the quadrupole. Only the monopole term of the Krieger-Li-Iafrate exchange potential is currently implemented. As in any nontrivial optimization problem, convergence to the optimal many-electron state (i.e. the ground state) is not automatically guaranteed External routines/libraries used:The program uses the well established libraries BLAS, LAPACK, and F2C

The energy spectrum of Jovian electrons in interplanetary space

NASA Technical Reports Server (NTRS)

Christon, S. P.; Cummings, A. C.; Stone, E. C.; Webber, W. R.

1985-01-01

The energy spectrum of electrons with energies approximately 10 to approximately 180 MeV measured with the electron telescope on the Voyager 1 and 2 spacecraft in interplanetary space from 1978 to 1983 is reported. The kinetic energy of electrons is determined by double dE/dx measurements from the first two detectors (D1,D2) of a stack of eight solid state detectors and by the range of particle penetration into the remaining six detectors (D3 to D8) which are interleaved with tungsten absorbers.

Approximation for discrete Fourier transform and application in study of three-dimensional interacting electron gas.

PubMed

Yan, Xin-Zhong

2011-07-01

The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation efficiency with several orders without losing accuracy. As an example, we apply the algorithm to study the three-dimensional interacting electron gas under the renormalized-ring-diagram approximation where the Green's function needs to be self-consistently solved. We present the results for the chemical potential, compressibility, free energy, entropy, and specific heat of the system. The ground-state energy obtained by the present calculation is compared with the existing results of Monte Carlo simulation and random-phase approximation.

Minimax rational approximation of the Fermi-Dirac distribution

DOE PAGES

Moussa, Jonathan E.

2016-10-27

Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(ϵ –1)) poles to achieve an error tolerance ϵ at temperature β –1 over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δ occ, the occupied energy interval. Furthermore, this is particularly beneficial when Δ >> Δ occ, such as in electronic structure calculations that use a large basis set.

Analytical response function for planar Ge detectors

NASA Astrophysics Data System (ADS)

García-Alvarez, Juan A.; Maidana, Nora L.; Vanin, Vito R.; Fernández-Varea, José M.

2016-04-01

We model the response function (RF) of planar HPGe x-ray spectrometers for photon energies between around 10 keV and 100 keV. The RF is based on the proposal of Seltzer [1981. Nucl. Instrum. Methods 188, 133-151] and takes into account the full-energy absorption in the Ge active volume, the escape of Ge Kα and Kβ x-rays and the escape of photons after one Compton interaction. The relativistic impulse approximation is employed instead of the Klein-Nishina formula to describe incoherent photon scattering in the Ge crystal. We also incorporate a simple model for the continuous component of the spectrum produced by the escape of photo-electrons from the active volume. In our calculations we include external interaction contributions to the RF: (i) the incoherent scattering effects caused by the detector's Be window and (ii) the spectrum produced by photo-electrons emitted in the Ge dead layer that reach the active volume. The analytical RF model is compared with pulse-height spectra simulated using the PENELOPE Monte Carlo code.

Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle

NASA Astrophysics Data System (ADS)

Albert, Julian; Hader, Kilian; Engel, Volker

2017-12-01

It is commonly assumed that the time-dependent electron flux calculated within the Born-Oppenheimer (BO) approximation vanishes. This is not necessarily true if the flux is directly determined from the continuity equation obeyed by the electron density. This finding is illustrated for a one-dimensional model of coupled electronic-nuclear dynamics. There, the BO flux is in perfect agreement with the one calculated from a solution of the time-dependent Schrödinger equation for the coupled motion. A reflection principle is derived where the nuclear BO flux is mapped onto the electronic flux.

Electron Impact Excitation-Ionization of Molecules

NASA Astrophysics Data System (ADS)

Ali, Esam Abobakr A.

In the last few decades, the study of atomic collisions by electron-impact has made significant advances. The most difficult case to study is electron impact ionization of molecules for which many approximations have to be made and the validity of these approximations can only be checked by comparing with experiment. In this thesis, I have examined the Molecular three-body distorted wave (M3DW) or Molecular four-body distorted wave (M4DW) approximations for electron-impact ionization. These models use a fully quantum mechanical approach where all particles are treated quantum mechanically and the post collision interaction (PCI) is treated to all orders of perturbation. These electron impact ionization collisions play central roles in the physics and chemistry of upper atmosphere, biofuel, the operation of discharges and lasers, radiation induced damage in biological material like damage to DNA by secondary electrons, and plasma etching processes. For the M3DW model, I will present results for electron impact single ionization of small molecules such as Water, Ethane, and Carbon Dioxide and the much larger molecules Tetrahydrofuran, phenol, furfural, 1-4 Benzoquinone. I will also present results for the four-body problem in which there are two target electrons involved in the collision. M4DW results will be presented for dissociative excitation-ionization of orientated D2. I will show that M4DW calculations using a variational wave function for the ground state that included s- and p- orbital states give better agreement to the experimental measurements than a ground state approximated as a product of two 1s-type Dyson orbitals.

Photoexcitation and ionization in carbon dioxide - Theoretical studies in the separated-channel static-exchange approximation

NASA Technical Reports Server (NTRS)

Padial, N.; Csanak, G.; Mckoy, B. V.; Langhoff, P. W.

1981-01-01

Vertical-electronic static-exchange photoexcitation and ionization cross sections are reported which provide a first approximation to the complete dipole spectrum of CO2. Separated-channel static-exchange calculations of vertical-electronic transition energies and oscillator strengths, and Stieltjes-Chebyshev moment methods were used in the development. Detailed comparisons were made of the static-exchange excitation and ionization spectra with photoabsorption, electron-impact excitation, and quantum-defect estimates of discrete transition energies and intensities, and with partial-channel photoionization cross sections obtained from fluorescence measurements and from tunable-source and (e, 2e) photoelectron spectroscopy. Results show that the separate-channel static-exchange approximation is generally satisfactory in CO2.

Electronic Data Interchange in U.S. Navy Contracting Activities

DTIC Science & Technology

1992-12-01

the basic research question, the following subsidiary questions were asked: 1. How is EDI being used in the private sector and within the Department of...eliminated by using EDI transactions. According to a DoD small business EDI Guide , (DLA Partnership, 1991, p.15) in financial management applications, a...and to place orders against basic ordering agreements (BOA). The ASO is currently transmitting the ASC X12 850 [Purchase Order] to approximately 25

Biological Nanoplatforms for Self-Assembled Electronics

DTIC Science & Technology

2015-03-24

as M13 , a virus that infects Escherichia coli. Approximately one billion different amino acid sequences are displayed on different viruses in the...sequence when contained within a phage M13 coat protein sequence, not chemically linked to the surface of phage MS2 VLPs. Thus, binding properties may...gallium arsenide in a bacteriophage M13 phage display library, MS2 VLPs modified with the metal binding peptides do not display the same activity

REVIEW ARTICLE: On correlation effects in electron spectroscopies and the GW approximation

NASA Astrophysics Data System (ADS)

Hedin, Lars

1999-10-01

The GW approximation (GWA) extends the well-known Hartree-Fock approximation (HFA) for the self-energy (exchange potential), by replacing the bare Coulomb potential v by the dynamically screened potential W, e.g. Vex = iGv is replaced by icons/Journals/Common/Sigma" ALT="Sigma" ALIGN="TOP"/>GW = iGW. Here G is the one-electron Green's function. The GWA like the HFA is self-consistent, which allows for solutions beyond perturbation theory, like say spin-density waves. In a first approximation, iGW is a sum of a statically screened exchange potential plus a Coulomb hole (equal to the electrostatic energy associated with the charge pushed away around a given electron). The Coulomb hole part is larger in magnitude, but the two parts give comparable contributions to the dispersion of the quasi-particle energy. The GWA can be said to describe an electronic polaron (an electron surrounded by an electronic polarization cloud), which has great similarities to the ordinary polaron (an electron surrounded by a cloud of phonons). The dynamical screening adds new crucial features beyond the HFA. With the GWA not only bandstructures but also spectral functions can be calculated, as well as charge densities, momentum distributions, and total energies. We will discuss the ideas behind the GWA, and generalizations which are necessary to improve on the rather poor GWA satellite structures in the spectral functions. We will further extend the GWA approach to fully describe spectroscopies like photoemission, x-ray absorption, and electron scattering. Finally we will comment on the relation between the GWA and theories for strongly correlated electronic systems. In collecting the material for this review, a number of new results and perspectives became apparent, which have not been published elsewhere.

Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-02-01

The regular approximation to the normalized elimination of the small component (NESC) in the modified Dirac equation has been developed and presented in matrix form. The matrix form of the infinite-order regular approximation (IORA) expressions, obtained in [Filatov and Cremer, J. Chem. Phys. 118, 6741 (2003)] using the resolution of the identity, is the exact matrix representation and corresponds to the zeroth-order regular approximation to NESC (NESC-ZORA). Because IORA (=NESC-ZORA) is a variationally stable method, it was used as a suitable starting point for the development of the second-order regular approximation to NESC (NESC-SORA). As shown for hydrogenlike ions, NESC-SORA energies are closer to the exact Dirac energies than the energies from the fifth-order Douglas-Kroll approximation, which is much more computationally demanding than NESC-SORA. For the application of IORA (=NESC-ZORA) and NESC-SORA to many-electron systems, the number of the two-electron integrals that need to be evaluated (identical to the number of the two-electron integrals of a full Dirac-Hartree-Fock calculation) was drastically reduced by using the resolution of the identity technique. An approximation was derived, which requires only the two-electron integrals of a nonrelativistic calculation. The accuracy of this approach was demonstrated for heliumlike ions. The total energy based on the approximate integrals deviates from the energy calculated with the exact integrals by less than 5×10-9hartree units. NESC-ZORA and NESC-SORA can easily be implemented in any nonrelativistic quantum chemical program. Their application is comparable in cost with that of nonrelativistic methods. The methods can be run with density functional theory and any wave function method. NESC-SORA has the advantage that it does not imply a picture change.

The role of electron heat flux in guide-field magnetic reconnection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hesse, Michael; Kuznetsova, Masha; Birn, Joachim

2004-12-01

A combination of analytical theory and particle-in-cell simulations are employed in order to investigate the electron dynamics near and at the site of guide field magnetic reconnection. A detailed analysis of the contributions to the reconnection electric field shows that both bulk inertia and pressure-based quasiviscous processes are important for the electrons. Analytic scaling demonstrates that conventional approximations for the electron pressure tensor behavior in the dissipation region fail, and that heat flux contributions need to be accounted for. Based on the evolution equation of the heat flux three tensor, which is derived in this paper, an approximate form ofmore » the relevant heat flux contributions to the pressure tensor is developed, which reproduces the numerical modeling result reasonably well. Based on this approximation, it is possible to develop a scaling of the electron current layer in the central dissipation region. It is shown that the pressure tensor contributions become important at the scale length defined by the electron Larmor radius in the guide magnetic field.« less

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Porcine pulmonary angiotensin I-converting enzyme--biochemical characterization and spatial arrangement of the N- and C-domains by three-dimensional electron microscopic reconstruction.

PubMed

Chen, Hui-Ling; Lünsdorf, Heinrich; Hecht, Hans-Jürgen; Tsai, Hsin

2010-08-01

The somatic angiotensin I-converting enzyme (sACE; peptidyl-dipeptidase A; EC 3.4.15.1) was isolated from pig lung and purified to homogeneity. The purified enzyme has a molecular mass of about 180 kDa. Upon proteolytic cleavage, two approximately 90 kDa fragments were obtained and identified by amino-terminal sequence analysis as the N- and C-domains of sACE. Both purified domains were shown to be catalytically active. A 2.3 nm resolution model of sACE was obtained by three-dimensional electron microscopic reconstruction of negatively stained sACE particles, based on atomic X-ray data fitting. Our model shows for the first time the relative orientation of the sACE catalytically active domains and their spatial distance. (c) 2010 Elsevier Ltd. All rights reserved.

Theoretical study of the Raman active CDW gap mode in manganites.

PubMed

Rout, G C; Panda, Saswati; Behera, S N

2010-09-22

We report here the microscopic theory of the Raman spectra of the colossal magnetoresistive (CMR) manganite systems. The system is described by a model Hamiltonian consisting of the double exchange interaction in addition to the charge ordering interaction in the e(g) band and spin-spin interaction among the t(2g) core electrons. Further the phonon coupling to the conduction electron density is incorporated in the model for phonons in the harmonic approximation. The spectral density function for the Raman spectra is calculated from the imaginary part of the phonon Green's function. The calculated spectra display the Raman active bare phonon peak along with the charge ordering peak. The magnetic field and temperature dependence of the charge ordering peak agrees with the 480 cm(-1) JT mode observed in the experiments. The evolution of this mode is investigated in the report.

Nature of electrogenerated intermediates in nitro-substituted nor-β-lapachones: the structure of radical species during successive electron transfer in multiredox centers.

PubMed

Armendáriz-Vidales, Georgina; Hernández-Muñoz, Lindsay S; González, Felipe J; de Souza, Antonio A; de Abreu, Fabiane C; Jardim, Guilherme A M; da Silva, Eufrânio N; Goulart, Marilia O F; Frontana, Carlos

2014-06-06

Electrochemical, spectroelectrochemical, and theoretical studies of the reduction reactions in nor-β-lapachone derivatives including a nitro redox center showed that reduction of the compounds involves the formation of several radical intermediates, including a biradical dianion resultant from the separate reduction of the quinone and nitro groups in the molecules. Theoretical descriptions of the corresponding Fukui functions f(αα)⁺ and f(ββ)⁺(r) and LUMO densities considering finite differences and frozen core approximations for describing the changes in electron and spin densities of the system allowed us to confirm these results. A description of the potential relationship with the obtained results and biological activity selectivity indexes suggests that both the formation of stable biradical dianion species and the stability of the semiquinone intermediates during further reduction are determining factors in the description of their biological activity.

Fabrication of fully transparent nanowire transistors for transparent and flexible electronics.

PubMed

Ju, Sanghyun; Facchetti, Antonio; Xuan, Yi; Liu, Jun; Ishikawa, Fumiaki; Ye, Peide; Zhou, Chongwu; Marks, Tobin J; Janes, David B

2007-06-01

The development of optically transparent and mechanically flexible electronic circuitry is an essential step in the effort to develop next-generation display technologies, including 'see-through' and conformable products. Nanowire transistors (NWTs) are of particular interest for future display devices because of their high carrier mobilities compared with bulk or thin-film transistors made from the same materials, the prospect of processing at low temperatures compatible with plastic substrates, as well as their optical transparency and inherent mechanical flexibility. Here we report fully transparent In(2)O(3) and ZnO NWTs fabricated on both glass and flexible plastic substrates, exhibiting high-performance n-type transistor characteristics with approximately 82% optical transparency. These NWTs should be attractive as pixel-switching and driving transistors in active-matrix organic light-emitting diode (AMOLED) displays. The transparency of the entire pixel area should significantly enhance aperture ratio efficiency in active-matrix arrays and thus substantially decrease power consumption.

Representation of the exact relativistic electronic Hamiltonian within the regular approximation

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2003-12-01

The exact relativistic Hamiltonian for electronic states is expanded in terms of energy-independent linear operators within the regular approximation. An effective relativistic Hamiltonian has been obtained, which yields in lowest order directly the infinite-order regular approximation (IORA) rather than the zeroth-order regular approximation method. Further perturbational expansion of the exact relativistic electronic energy utilizing the effective Hamiltonian leads to new methods based on ordinary (IORAn) or double [IORAn(2)] perturbation theory (n: order of expansion), which provide improved energies in atomic calculations. Energies calculated with IORA4 and IORA3(2) are accurate up to c-20. Furthermore, IORA is improved by using the IORA wave function to calculate the Rayleigh quotient, which, if minimized, leads to the exact relativistic energy. The outstanding performance of this new IORA method coined scaled IORA is documented in atomic and molecular calculations.

Comparison of photoemission characteristics between square and circular wire array GaAs photocathodes.

PubMed

Deng, Wenjuan; Peng, Xincun; Zou, Jijun; Wang, Weilu; Liu, Yun; Zhang, Tao; Zhang, Yijun; Zhang, Daoli

2017-11-10

Two types of negative electron affinity gallium arsenide (GaAs) wire array photocathodes were fabricated by reactive ion etching and inductively coupled plasma etching of bulk GaAs material. High density GaAs wire arrays with high periodicity and good morphology were verified using scanning electron microscopy, and photoluminescence spectra confirmed the wire arrays had good crystalline quality. Reflection spectra showed that circular GaAs wire arrays had superior light trapping compared with square ones. However, after Cs/O activation, the square GaAs wire array photocathodes showed enhanced spectral response. The integral sensitivity of the square wire array photocathodes was approximately 2.8 times that of the circular arrays.

Lessons on electronic decoherence in molecules from exact modeling

NASA Astrophysics Data System (ADS)

Hu, Wenxiang; Gu, Bing; Franco, Ignacio

2018-04-01

Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the electronic decoherence dynamics of a model many-body molecular system described by the Su-Schrieffer-Heeger Hamiltonian with Hubbard electron-electron interactions using an exact method in which both electronic and nuclear degrees of freedom are taken into account explicitly and fully quantum mechanically. To represent the electron-nuclear Hamiltonian in matrix form and propagate the dynamics, the computations employ the Jordan-Wigner transformation for the fermionic creation/annihilation operators and the discrete variable representation for the nuclear operators. The simulations offer a standard for electronic decoherence that can be used to test approximations. They also provide a useful platform to answer fundamental questions about electronic decoherence that cannot be addressed through approximate or implicit schemes. Specifically, through simulations, we isolate basic mechanisms for electronic coherence loss and demonstrate that electronic decoherence is possible even for one-dimensional nuclear bath. Furthermore, we show that (i) decreasing the mass of the bath generally leads to faster electronic decoherence; (ii) electron-electron interactions strongly affect the electronic decoherence when the electron-nuclear dynamics is not pure-dephasing; (iii) classical bath models with initial conditions sampled from the Wigner distribution accurately capture the short-time electronic decoherence dynamics; (iv) model separable initial superpositions often used to understand decoherence after photoexcitation are only relevant in experiments that employ delta-like laser pulses to initiate the dynamics. These insights can be employed to interpret and properly model coherence phenomena in molecules.

Experimental electron beam irradiation of food and the induction of radioactivity.

PubMed

Findlay, D J; Parsons, T V; Sene, M R

1992-05-01

Samples of chicken, prawns, cheeses and spices were irradiated on the Harwell electron linear accelerator HELIOS at 20 MeV to assess mechanisms for the induction of radioactivity. The induced radioactivity was measured using a lead shielded Ge(Li) gamma-ray spectrometer, and the results were compared with activities calculated on the basis of photoneutron and photoproton reactions induced by real and virtual photons. In general, there was good agreement. Bounds were also placed on the induction of radioactivity by capture of neutrons produced in the food samples themselves. Further, the data were used to assess the effects of a gross malfunction of an electron beam irradiation facility; after 1 day, the specific activity of food samples irradiated to 10 kGy at 20 MeV was approximately 0.01 Bq g-1. In addition, food samples were also irradiated at 10 MeV, and irradiated and control samples were analysed for microbiological burden. Reductions in the microbiological burden of the food samples by factors consistent with those found in previous measurements were found.

Truncated Hexa-Octahedral Magnetite Crystals in Martian Meteorite ALH84001: Evidence of Biogenic Activity on Early Mars

NASA Technical Reports Server (NTRS)

Thomas-Keprta, K.; Clemett, S. J.; Schwartz, C.; McIntosh, J. R.; Bazylinski, D. A.; Kirschvink, J.; McKay, D. S.; Gibson, E. K.; Vali, H.; Romanek, C. S.

2004-01-01

The landmark paper by McKay et al. [1] cited four lines of evidence associated with the Martian meteorite ALH84001 to support the hypothesis that life existed on Mars approximately 4 Ga ago. Now, more than five years later, attention has focused on the ALH84001 magnetite grains embedded within carbonate globules in the ALH84001 meteorite. We have suggested that up to approx.25% of the ALH84001 magnetite crystals are products of biological activity [e.g., 2]. The remaining magnetites lack sufficient characteristics to constrain their origin. The papers of Thomas Keprta et al. were criticized arguing that the three dimensional structure of ALH84001 magnetite crystals can only be unambiguously determined using electron tomographic techniques. Clemett et al. [3] confirmed that magnetites produced by magnetotactic bacteria strain MV-I display a truncated hexa-octahedral geometry using electron tomography and validated the use of the multi-tilt classical transmission microscopy technique used by [2]. Recently the geometry of the purported martian biogenic magnetites was shown be identical to that for MV-1 magnetites using electron tomography [6].

Electrical NEP in Hot-Electron Titanium Superconducting Bolometers

NASA Technical Reports Server (NTRS)

Karasik, Boris S.; Pereverzev, Sergey V.; Olaya, David; Wei, Jian; Gershenson, Michael E.; Sergeev, Andrei V.

2008-01-01

We are presenting the current progress on the titanium (Ti) hot-electron transition-edge devices. The ultimate goal of this work is to develop a submillimeter Hot-Electron Direct Detector (HEDD) with the noise equivalent power NEP = 10(sup -1) - 10(sup -20) W/Hz(sup 1/2) for the moderate resolution spectroscopy and Cosmic Microwave Background (CMB) studies on future space telescope (e.g., SPICA, SAFIR, SPECS, CMBPol) with cryogenically cooled (approximately 4-5 K) mirrors. Recently, we have achieved the extremely low thermal conductance (approximately 20 fW/K at 300 mK and approximately 0.1 fW/K at 40 mK) due to the electron-phonon decoupling in Ti nanodevices with niobium (Nb) Andreev contacts. This thermal conductance translates into the "phonon-noise" NEP approximately equal to 3 x 10(sup -21) W/Hz(sup 1/2) at 40 mK and NEP approximately equal to 3 x 10(sup -19) W/Hz(sup 1/2) at 300 mK. These record data indicate the great potential of the hot-electron detector for meeting many application needs. Beside the extremely low phonon-noise NEP, the nanobolometers have a very low electron heat capacitance that makes them promising as detectors of single THz photons. As the next step towards the practical demonstration of the HEDD, we fabricated and tested somewhat larger than in Ref.1 devices (approximately 6 micrometers x 0.35 micrometers x 40 nm) whose critical temperature is well reproduced in the range 300-350 mK. The output electrical noise measured in these devices with a low-noise dc SQUID is dominated by the thermal energy fluctuations (ETF) aka "phonon noise". This indicates the high electrothermal loop gain that effectively suppresses the contributions of the Johnson noise and the amplifier (SQUID) noise. The electrical NEP = 6.7 x 10(sup -18) W/Hz(sup 1/2) derived from these measurements is in good agreement with the predictions based on the thermal conductance data. The very low NEP and the high speed (approximately microns) are a unique combination not found in other detectors.

Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization.

PubMed

Lin, Ching Yeh; Coote, Michelle L; Gennaro, Armando; Matyjaszewski, Krzysztof

2008-09-24

High-level ab initio molecular orbital calculations are used to study the thermodynamics and electrochemistry relevant to the mechanism of atom transfer radical polymerization (ATRP). Homolytic bond dissociation energies (BDEs) and standard reduction potentials (SRPs) are reported for a series of alkyl halides (R-X; R = CH 2CN, CH(CH 3)CN, C(CH 3) 2CN, CH 2COOC 2H 5, CH(CH 3)COOCH 3, C(CH 3) 2COOCH 3, C(CH 3) 2COOC 2H 5, CH 2Ph, CH(CH 3)Ph, CH(CH 3)Cl, CH(CH 3)OCOCH 3, CH(Ph)COOCH 3, SO 2Ph, Ph; X = Cl, Br, I) both in the gas phase and in two common organic solvents, acetonitrile and dimethylformamide. The SRPs of the corresponding alkyl radicals, R (*), are also examined. The computational results are in a very good agreement with the experimental data. For all alkyl halides examined, it is found that, in the solution phase, one-electron reduction results in the fragmentation of the R-X bond to the corresponding alkyl radical and halide anion; hence it may be concluded that a hypothetical outer-sphere electron transfer (OSET) in ATRP should occur via concerted dissociative electron transfer rather than a two-step process with radical anion intermediates. Both the homolytic and heterolytic reactions are favored by electron-withdrawing substituents and/or those that stabilize the product alkyl radical, which explains why monomers such as acrylonitrile and styrene require less active ATRP catalysts than vinyl chloride and vinyl acetate. The rate constant of the hypothetical OSET reaction between bromoacetonitrile and Cu (I)/TPMA complex was estimated using Marcus theory for the electron-transfer processes. The estimated rate constant k OSET = approximately 10 (-11) M (-1) s (-1) is significantly smaller than the experimentally measured activation rate constant ( k ISET = approximately 82 M (-1) s (-1) at 25 degrees C in acetonitrile) for the concerted atom transfer mechanism (inner-sphere electron transfer, ISET), implying that the ISET mechanism is preferred. For monomers bearing electron-withdrawing groups, the one-electron reduction of the propagating alkyl radical to the carbanion is thermodynamically and kinetically favored over the one-electron reduction of the corresponding alkyl halide unless the monomer bears strong radical-stabilizing groups. Thus, for monomers such as acrylates, catalysts favoring ISET over OSET are required in order to avoid chain-breaking side reactions.

Quasiclassical description of the nearest-neighbor hopping dc conduction via hydrogen-like donors in intermediately compensated GaAs crystals

NASA Astrophysics Data System (ADS)

Poklonski, N. A.; Vyrko, S. A.; Zabrodskii, A. G.

2010-08-01

Expressions for the pre-exponential factor σ3 and the thermal activation energy ɛ3 of hopping electric conductivity of electrons via hydrogen-like donors in n-type gallium arsenide are obtained in the quasiclassical approximation. Crystals with the donor concentration N and the acceptor concentration KN at the intermediate compensation ratio K (approximately from 0.25 to 0.75) are considered. We assume that the donors in the charge states (0) and (+1) and the acceptors in the charge state (-1) form a joint nonstoichiometric simple cubic 'sublattice' within the crystalline matrix. In such sublattice the distance between nearest impurity atoms is Rh = [(1 + K)N]-1/3 which is also the length of an electron hop between donors. To take into account orientational disorder of hops we assume that the impurity sublattice randomly and smoothly changes orientation inside a macroscopic sample. Values of σ3(N) and ɛ3(N) calculated for the temperature of 2.5 K agree with known experimental data at the insulator side of the insulator-metal phase transition.

A Rationally Designed, General Strategy for Membrane Orientation of Photoinduced Electron Transfer-Based Voltage-Sensitive Dyes.

PubMed

Kulkarni, Rishikesh U; Yin, Hang; Pourmandi, Narges; James, Feroz; Adil, Maroof M; Schaffer, David V; Wang, Yi; Miller, Evan W

2017-02-17

Voltage imaging with fluorescent dyes offers promise for interrogating the complex roles of membrane potential in coordinating the activity of neurons in the brain. Yet, low sensitivity often limits the broad applicability of optical voltage indicators. In this paper, we use molecular dynamics (MD) simulations to guide the design of new, ultrasensitive fluorescent voltage indicators that use photoinduced electron transfer (PeT) as a voltage-sensing switch. MD simulations predict an approximately 16% increase in voltage sensitivity resulting purely from improved alignment of dye with the membrane. We confirm this theoretical finding by synthesizing 9 new voltage-sensitive (VoltageFluor, or VF) dyes and establishing that all of them display the expected improvement of approximately 19%. This synergistic outworking of theory and experiment enabled computational and theoretical estimation of VF dye orientation in lipid bilayers and has yielded the most sensitive PeT-based VF dye to date. We use this new voltage indicator to monitor voltage spikes in neurons from rat hippocampus and human pluripotent-stem-cell-derived dopaminergic neurons.

Inelastic cross sections for low-energy electrons in liquid water: exchange and correlation effects.

PubMed

Emfietzoglou, Dimitris; Kyriakou, Ioanna; Garcia-Molina, Rafael; Abril, Isabel; Nikjoo, Hooshang

2013-11-01

Low-energy electrons play a prominent role in radiation therapy and biology as they are the largest contributor to the absorbed dose. However, no tractable theory exists to describe the interaction of low-energy electrons with condensed media. This article presents a new approach to include exchange and correlation (XC) effects in inelastic electron scattering at low energies (below ∼10 keV) in the context of the dielectric theory. Specifically, an optical-data model of the dielectric response function of liquid water is developed that goes beyond the random phase approximation (RPA) by accounting for XC effects using the concept of the many-body local-field correction (LFC). It is shown that the experimental energy-loss-function of liquid water can be reproduced by including into the RPA dispersion relations XC effects (up to second order) calculated in the time-dependent local-density approximation with the addition of phonon-induced broadening in N. D. Mermin's relaxation-time approximation. Additional XC effects related to the incident and/or struck electrons are included by means of the vertex correction calculated by a modified Hubbard formula for the exchange-only LFC. Within the first Born approximation, the present XC corrections cause a significantly larger reduction (∼10-50%) to the inelastic cross section compared to the commonly used Mott and Ochkur approximations, while also yielding much better agreement with the recent experimental data for amorphous ice. The current work offers a manageable, yet rigorous, approach for including non-Born effects in the calculation of inelastic cross sections for low-energy electrons in liquid water, which due to its generality, can be easily extended to other condensed media.

Differential cross sections for ionizations of H and H2 by 75 keV proton impact

NASA Astrophysics Data System (ADS)

Igarashi, A.; Gulyás, L.

2018-02-01

We have calculated total, partial and fully differential cross sections (FDCSs) for ionizations of H and H2 by 75 keV proton impact within the framework of the continuum-distorted-wave-eikonal-initial-state (CDW-EIS) approximation. Applying the single active electron model, the interaction between the projectile and the target ion is taken into account in the impact parameter picture. Extension of the CDW-EIS model to the molecular target is performed using the two-effective center approximation. The obtained results are compared with those of experimental and other theoretical data when available. The agreements between the theories and the experimental data are generally reasonable except for some cases of the FDCSs.

Generation of 300 MeV Quasi-Monochromatic Electron Beams from Laser Wakefield and Initiation of Photonuclear Reactions

NASA Astrophysics Data System (ADS)

Maksimchuk, A.; Beene, J. R.

2005-10-01

In the interaction of 30 fs, 40 TW Ti:sapphire Hercules laser at the University of Michigan, which is focused to the intensity of 10^19 W/cm^2 onto a supersonic He gas jet with electron density close to the resonant density, we observed quasi-monoenergetic electron beams with energy up to 300 MeV and angular divergence of about 10 mrad. The results on characterization of relativistic electron beam in terms of energy spread, its charge, divergence and pointing stability will be presented. 2D PIC simulations performed for the parameters close to the experimental conditions show the evolution of the laser pulse in plasma, electron injection, and the specifics of electron acceleration observed in experiments. Resulted relativistic electron beams have been used to perform gamma-neutron activation of ^12C and ^63Cu and photo-fission of ^238U. We demonstrated that approximately 10^6 reaction per shot has been produced in each case. This work was supported by the NSF through the Physics Frontier Center FOCUS. JRB, DRS, DWS, and CRV acknowledge support by the DOE under contract DE-AC05-00OR22725 with UT-Battelle, LLC.

Performance Enhancement of Organic Light-Emitting Diodes Using Electron-Injection Materials of Metal Carbonates

NASA Astrophysics Data System (ADS)

Shin, Jong-Yeol; Kim, Tae Wan; Kim, Gwi-Yeol; Lee, Su-Min; Shrestha, Bhanu; Hong, Jin-Woong

2016-05-01

Performance of organic light-emitting diodes was investigated depending on the electron-injection materials of metal carbonates (Li2CO3 and Cs2CO3 ); and number of layers. In order to improve the device efficiency, two types of devices were manufactured by using the hole-injection material (Teflon-amorphous fluoropolymer -AF) and electron-injection materials; one is a two-layer reference device ( ITO/Teflon-AF/Alq3/Al ) and the other is a three-layer device (ITO/Teflon-AF/Alq3/metal carbonate/Al). From the results of the efficiency for the devices with hole-injection layer and electron-injection layer, it was found that the electron-injection layer affects the electrical properties of the device more than the hole-injection layer. The external-quantum efficiency for the three-layer device with Li2CO3 and Cs2CO3 layer is improved by approximately six and eight times, respectively, compared with that of the two-layer reference device. It is thought that a use of electron-injection layer increases recombination rate of charge carriers by the active injection of electrons and the blocking of holes.

Energy transfer between two vacuum-gapped metal plates: Coulomb fluctuations and electron tunneling

NASA Astrophysics Data System (ADS)

Zhang, Zu-Quan; Lü, Jing-Tao; Wang, Jian-Sheng

2018-05-01

Recent experimental measurements for near-field radiative heat transfer between two bodies have been able to approach the gap distance within 2 nm , where the contributions of Coulomb fluctuation and electron tunneling are comparable. Using the nonequilibrium Green's function method in the G0W0 approximation, based on a tight-binding model, we obtain for the energy current a Caroli formula from the Meir-Wingreen formula in the local equilibrium approximation. Also, the Caroli formula is consistent with the evanescent part of the heat transfer from the theory of fluctuational electrodynamics. We go beyond the local equilibrium approximation to study the energy transfer in the crossover region from electron tunneling to Coulomb fluctuation based on a numerical calculation.

Magnetospheric Multiscale Observations of the Electron Diffusion Region of Large Guide Field Magnetic Reconnection

NASA Technical Reports Server (NTRS)

Eriksson, S.; Wilder, F. D.; Ergun, R. E.; Schwartz, S. J.; Cassak, P. A.; Burch, J. L.; Chen, Li-Jen; Torbert, R. B.; Phan, T. D.; Lavraud, B.;

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Constantin, Lucian A; Sun, Jianwei; Csonka, Gábor I

2009-04-14

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another as they move through the electron density. (3) In the absence of a magnetic field, either spin densities or total electron density can be used, although the former choice is better for approximations. (4) "Spin contamination" of the determinant of Kohn-Sham orbitals for an open-shell system is not wrong but right. (5) Only to the extent that symmetries of the interacting wave function are reflected in the spin densities should those symmetries be respected by the Kohn-Sham noninteracting or determinantal wave function. Functionals below the highest level of approximations should however sometimes break even those symmetries, for good physical reasons. (6) Simple and commonly used semilocal (lower-level) approximations for the exchange-correlation energy as a functional of the density can be accurate for closed systems near equilibrium and yet fail for open systems of fluctuating electron number. (7) The exact Kohn-Sham noninteracting state need not be a single determinant, but common approximations can fail when it is not. (8) Over an open system of fluctuating electron number, connected to another such system by stretched bonds, semilocal approximations make the exchange-correlation energy and hole-density sum rule too negative. (9) The gap in the exact Kohn-Sham band structure of a crystal underestimates the real fundamental gap but may approximate the first exciton energy in the large-gap limit. (10) Density functional theory is not really a mean-field theory, although it looks like one. The exact functional includes strong correlation, and semilocal approximations often overestimate the strength of static correlation through their semilocal exchange contributions. (11) Only under rare conditions can excited states arise directly from a ground-state theory.

Limiting Superluminal Electron and Neutrino Velocities Using the 2010 Crab Nebula Flare and the IceCube PeV Neutrino Events

NASA Technical Reports Server (NTRS)

Stecker, Floyd W.

2014-01-01

The observation of two PetaelectronVolt (PeV)-scale neutrino events reported by Ice Cube allows one to place constraints on Lorentz invariance violation (LIV) in the neutrino sector. After first arguing that at least one of the PetaelectronVolt IceCube events was of extragalactic origin, I derive an upper limit for the difference between putative superluminal neutrino and electron velocities of less than or equal to approximately 5.6 x 10(exp -19) in units where c = 1, confirming that the observed PetaelectronVolt neutrinos could have reached Earth from extragalactic sources. I further derive a new constraint on the superluminal electron velocity, obtained from the observation of synchrotron radiation from the Crab Nebula flare of September, 2010. The inference that the greater than 1 GigaelectronVolt gamma-rays from synchrotron emission in the flare were produced by electrons of energy up to approx. 5.1 PetaelectronVolt indicates the nonoccurrence of vacuum Cerenkov radiation by these electrons. This implies a new, strong constraint on superluminal electron velocities delta(sub e) less than or equal to approximately 5 x 10(exp -21). It immediately follows that one then obtains an upper limit on the superluminal neutrino velocity alone of delta(sub v) less than or equal to approximately 5.6 x 10(exp -19), many orders of magnitude better than the time-of-flight constraint from the SN1987A neutrino burst. However, if the electrons are subluminal the constraint on the absolute value of delta(sub e) less than or equal to approximately 8 x 10(exp -17), obtained from the Crab Nebula gamma-ray spectrum, places a weaker constraint on superluminal neutrino velocity of delta(sub v) less than or equal to approximately 8 x 10(exp -17).

Relativistic semiempirical-core-potential calculations in Ca+,Sr+ , and Ba+ ions on Lagrange meshes

NASA Astrophysics Data System (ADS)

Filippin, Livio; Schiffmann, Sacha; Dohet-Eraly, Jérémy; Baye, Daniel; Godefroid, Michel

2018-01-01

Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals are defined by a Dirac-Hartree-Fock calculation using the grasp2k package. The valence electron is described by a Dirac-like Hamiltonian involving a core-polarization potential to simulate the core-valence electron correlation. The associated equation is solved with the Lagrange-mesh method, which is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature to calculate matrix elements. Properties involving the low-lying metastable D 3 /2 ,5 /2 2 states of Ca+, Sr+, and Ba+ are studied, such as polarizabilities, one- and two-photon decay rates, and lifetimes. Good agreement is found with other theory and observation, which is promising for further applications in alkalilike systems.

Marcus Bell-Shaped Electron Transfer Kinetics Observed in an Arrhenius Plot.

PubMed

Waskasi, Morteza M; Kodis, Gerdenis; Moore, Ana L; Moore, Thomas A; Gust, Devens; Matyushov, Dmitry V

2016-07-27

The Marcus theory of electron transfer predicts a bell-shaped dependence of the reaction rate on the reaction free energy. The top of the "inverted parabola" corresponds to zero activation barrier when the electron-transfer reorganization energy and the reaction free energy add up to zero. Although this point has traditionally been reached by altering the chemical structures of donors and acceptors, the theory suggests that it can also be reached by varying other parameters of the system including temperature. We find here dramatic evidence of this phenomenon from experiments on a fullerene-porphyrin dyad. Following photoinduced electron transfer, the rate of charge recombination shows a bell-shaped dependence on the inverse temperature, first increasing with cooling and then decreasing at still lower temperatures. This non-Arrhenius rate law is a result of a strong, approximately hyperbolic temperature variation of the reorganization energy and the reaction free energy. Our results provide potentially the cleanest confirmation of the Marcus energy gap law so far since no modification of the chemical structure is involved.

Systematic Evaluation of Low-Frequency Hiss and Energetic Electron Injections

DOE PAGES

Shi, Run; Li, Wen; Ma, Qianli; ...

2017-10-05

Here, the excitation of low-frequency (LF) plasmaspheric hiss, over the frequency range from 20 Hz to 100 Hz, is systematically investigated by comparing the hiss wave properties with electron injections at energies from tens of keV to several hundreds of keV. Both particle and wave data from the Van Allen Probes during the period from September 2012 to June 2016 are used in the present study. Our results demonstrate that the intensity of LF hiss has a clear day-night asymmetry, and increases with increasing geomagnetic activity, similar to the behavior of normal hiss (approximately hundred of hertz to several kilohertz).more » The occurrence rate of LF hiss in association with electron injections is up to 80% in the outer plasmasphere ( L > 4) on the dayside, and the strong correlation extends to lower L shells for more active times. In contrast, at lower L shells ( L < 3.5), LF hiss is seldom associated with electron injections. The LF hiss with Poynting flux directed away from the equator is dominant at higher magnetic latitudes and higher L shells, suggesting a local amplification of LF hiss in the outer plasmasphere. The averaged electron fluxes are larger at higher L shells, where significant LF hiss wave events are observed. Our study suggests the importance of electron injections and their drift trajectories toward the dayside plasmasphere in locally amplifying the LF hiss waves detected by the Van Allen Probes.« less

Systematic Evaluation of Low-Frequency Hiss and Energetic Electron Injections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Run; Li, Wen; Ma, Qianli

Here, the excitation of low-frequency (LF) plasmaspheric hiss, over the frequency range from 20 Hz to 100 Hz, is systematically investigated by comparing the hiss wave properties with electron injections at energies from tens of keV to several hundreds of keV. Both particle and wave data from the Van Allen Probes during the period from September 2012 to June 2016 are used in the present study. Our results demonstrate that the intensity of LF hiss has a clear day-night asymmetry, and increases with increasing geomagnetic activity, similar to the behavior of normal hiss (approximately hundred of hertz to several kilohertz).more » The occurrence rate of LF hiss in association with electron injections is up to 80% in the outer plasmasphere ( L > 4) on the dayside, and the strong correlation extends to lower L shells for more active times. In contrast, at lower L shells ( L < 3.5), LF hiss is seldom associated with electron injections. The LF hiss with Poynting flux directed away from the equator is dominant at higher magnetic latitudes and higher L shells, suggesting a local amplification of LF hiss in the outer plasmasphere. The averaged electron fluxes are larger at higher L shells, where significant LF hiss wave events are observed. Our study suggests the importance of electron injections and their drift trajectories toward the dayside plasmasphere in locally amplifying the LF hiss waves detected by the Van Allen Probes.« less

Electronic structure description of the cis-MoOS unit in models for molybdenum hydroxylases.

PubMed

Doonan, Christian J; Rubie, Nick D; Peariso, Katrina; Harris, Hugh H; Knottenbelt, Sushilla Z; George, Graham N; Young, Charles G; Kirk, Martin L

2008-01-09

The molybdenum hydroxylases catalyze the oxidation of numerous aromatic heterocycles and simple organics and, unlike other hydroxylases, utilize water as the source of oxygen incorporated into the product. The electronic structures of the cis-MoOS units in CoCp2[TpiPrMoVOS(OPh)] and TpiPrMoVIOS(OPh) (TpiPr = hydrotris(3-isopropylpyrazol-1-yl)borate), new models for molybdenum hydroxylases, have been studied in detail using S K-edge X-ray absorption spectroscopy, vibrational spectroscopy, and detailed bonding calculations. The results show a highly delocalized Mo=S pi* LUMO redox orbital that is formally Mo(dxy) with approximately 35% sulfido ligand character. Vibrational spectroscopy has been used to quantitate Mo-Ssulfido bond order changes in the cis-MoOS units as a function of redox state. Results support a redox active molecular orbital that has a profound influence on MoOS bonding through changes to the relative electro/nucleophilicity of the terminal sulfido ligand accompanying oxidation state changes. The bonding description for these model cis-MoOS systems supports enzyme mechanisms that are under orbital control and dominantly influenced by the unique electronic structure of the cis-MoOS site. The electronic structure of the oxidized enzyme site is postulated to play a role in polarizing a substrate carbon center for nucleophilic attack by metal activated water and acting as an electron sink in the two-electron oxidation of substrates.

Scex 3 and Electron Echo 7, a Comparison of Data from Two Rocket Experiments.

NASA Astrophysics Data System (ADS)

Bale, Stuart Douglas

Results from two separate active sounding rocket experiments are presented and discussed. The SCEX III sounding rocket (NASA 39.002 UE) and Electron Echo 7 (NASA 36.015) were both launched from the Poker Flat Research Range (65.1^circ N, 147.5^circ W) near Fairbanks, Alaska, on 1 February, 1990 and 9 February, 1988, respectively. Each payload was equipped with an electron accelerator to study both natural and beam-related plasma phenomena. Data from the SCEX III retarding potential analyzer (RPA) and 3805 A and 3914 A photometers show evidence of a plasma discharge process occurring concomitant with operation of the electron gun. This appears as an enhanced electron current, nonlinear with gun injection current, in the RPA. The photometers register a sharp increase in luminosity during full current electron injection. This luminosity is an indicator of the ionizing electron-neutral collisions which liberate electrons and lead to the cascade-type discharge process. These observations are used to attempt to infer the mechanism of electron acceleration which leads to the discharge process. Before the electron gun was activated, the SCEX III payload flew through a region of auroral activity as evidenced by ground-based all-sky TV and energetic particle flux in the forward payload RPA. During this time, low frequency (10 Hz) electrostatic waves were observed in the DC receivers and Langmuir probe instrument. This data is analyzed, with a cross-spectral technique, and an approximate wave number is inferred. Comparison with theory suggests that the observed wave is the electrostatic ion cyclotron mode (EIC) operating on a heavy ion species (NO or O _2). The Echo 7 nose payload, carrying a plasma wave receiver, was ejected upfield of the main electron gun -equipped payload. Data from the swept frequency analyzer experiment provide wave amplitudes, at frequencies up to 15 MHz, as a function of separation of the main and nose payloads. These observations, and the wave modes inferred, shed light on the wave generation region upfield from a beam-emitting ionospheric payload.

First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.

PubMed

Keçeli, Murat; Hirata, So; Yagi, Kiyoshi

2010-07-21

The frequencies of the infrared- and/or Raman-active (k=0) vibrations of polyethylene and polyacetylene are computed by taking account of the anharmonicity in the potential energy surfaces (PESs) and the resulting phonon-phonon couplings explicitly. The electronic part of the calculations is based on Gaussian-basis-set crystalline orbital theory at the Hartree-Fock and second-order Møller-Plesset (MP2) perturbation levels, providing one-, two-, and/or three-dimensional slices of the PES (namely, using the so-called n-mode coupling approximation with n=3), which are in turn expanded in the fourth-order Taylor series with respect to the normal coordinates. The vibrational part uses the vibrational self-consistent field, vibrational MP2, and vibrational truncated configuration-interaction (VCI) methods within the Gamma approximation, which amounts to including only k=0 phonons. It is shown that accounting for both electron correlation and anharmonicity is essential in achieving good agreement (the mean and maximum absolute deviations less than 50 and 90 cm(-1), respectively, for polyethylene and polyacetylene) between computed and observed frequencies. The corresponding values for the calculations including only one of such effects are in excess of 120 and 300 cm(-1), respectively. The VCI calculations also reproduce semiquantitatively the frequency separation and intensity ratio of the Fermi doublet involving the nu(2)(0) fundamental and nu(8)(pi) first overtone in polyethylene.

Synthesis and characterization of Cu nanotubes and nanothreads by electrical arc evaporation.

PubMed

Yadav, Ram Manohar; Singh, A K; Srivastava, O N

2003-06-01

We report the formation and characterization of copper nanostructures, nanotubules and nanothreads, which were obtained by electrical arc evaporation of Cu electrodes under varied conditions of He ambience. Electrical arc evaporation was done with approximately 10 V and (approximately 50-100 A) DC current. The current was used in a pulse mode. The evaporated material was condensed on a formvar-coated Cu grid mounted on a liquid N2-cooled specimen holder. Transmission electron microscopy was employed to characterize the condensed materials. These investigations revealed that the condensed materials consisted of the mentioned nanostructures. Nanotubes and nanothreads are formed for a He pressure in the chamber corresponding to approximately 140 and approximately 500 torr, respectively. Extensive electron microscopic investigations showed that the diameter of the nanotubes varied from approximately 5 nm to approximately 50 nm and their length from 2 microns to 3 microns.

Alkaline transition of pseudoazurin Met16X mutant proteins: protein stability influenced by the substitution of Met16 in the second sphere coordination.

PubMed

Abdelhamid, Rehab F; Obara, Yuji; Kohzuma, Takamitsu

2008-01-01

Several blue copper proteins are known to change the active site structure at alkaline pH (alkaline transition). Spectroscopic studies of Met16Phe, Met16Tyr, Met16Trp, and Met16Val pseudoazurin variants were performed to investigate the second sphere role through alkaline transition. The visible electronic absorption and resonance Raman spectra of Met16Phe, Met16Tyr, and Met16Trp variants showed the increasing of axial component at pH approximately 11 like wild-type PAz. The visible electronic absorption and far-UV CD spectra of Met16Val demonstrated that the destabilization of the protein structure was triggered at pH>11. Resonance Raman (RR) spectra of PAz showed that the intensity-weighted averaged Cu-S(Cys) stretching frequency was shifted to higher frequency region at pH approximately 11. The higher frequency shift of Cu-S(Cys) bond is implied the stronger Cu-S(Cys) bond at alkaline transition pH approximately 11. The visible electronic absorption and far-UV CD spectra of Met16X PAz revealed that the Met16Val variant is denatured at pH>11, but Met16Phe, Met16Tyr, and Met16Trp mutant proteins are not denatured even at pH>11. These observations suggest that Met16 is important to maintain the protein structure through the possible weak interaction between methionine -SCH3 part and coordinated histidine imidazole moiety. The introduction of pi-pi interaction in the second coordination sphere may be contributed to the enhancement of protein structure stability.

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Comment on “Single-inclusive jet production in electron–nucleon collisions through next-to-next-to-leading order in perturbative QCD” [Phys. Lett. B 763 (2016) 52–59

DOE PAGES

Bodwin, Geoffrey T.; Braaten, Eric

2017-03-22

In the cross section for single-inclusive jet production in electron nucleon collisions, the distribution of a quark in an electron appears at next-to-next-to-leading order. The numerical calculations in Ref. [1] were carried out using a perturbative approximation for the distribution of a quark in an electron. We point out that that distribution receives nonperturbative QCD contributions that invalidate the perturbative approximation. Here, those nonperturbative effects enter into cross sections for hard-scattering processes through resolved-electron contributions and can be taken into account by determining the distribution of a quark in an electron phenomenologically.

Comment on “Single-inclusive jet production in electron–nucleon collisions through next-to-next-to-leading order in perturbative QCD” [Phys. Lett. B 763 (2016) 52–59

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bodwin, Geoffrey T.; Braaten, Eric

In the cross section for single-inclusive jet production in electron nucleon collisions, the distribution of a quark in an electron appears at next-to-next-to-leading order. The numerical calculations in Ref. [1] were carried out using a perturbative approximation for the distribution of a quark in an electron. We point out that that distribution receives nonperturbative QCD contributions that invalidate the perturbative approximation. Here, those nonperturbative effects enter into cross sections for hard-scattering processes through resolved-electron contributions and can be taken into account by determining the distribution of a quark in an electron phenomenologically.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less

Ferromagnetic Phase Stability, Magnetic, Electronic, Elasto-Mechanical and Thermodynamic Properties of BaCmO3 Perovskite Oxide

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree

2018-04-01

The structural, electronic, elasto-mechanical and thermodynamic properties of cubic ABO3 perovskites BaCmO3 has been successfully calculated within density functional theory via full potential linearized augmented plane wave. The structural study divulges ferromagnetic stability for the compound. For the precise calculation of electronic and magnetic properties a generalized gradient approximation (GGA), and a Hubbard approximation (GGA + U), (modified Becke Johnson approximation) mBJ have been incorporated. The electronic study portrays the half-metallic nature for the compound in all the approximations. The calculated magnetic moment with different approximations was found to be large and with an integer value of 6 μ b, this integer value of magnetic moment also proves the half-metallic nature for BaCmO3. The calculated elastic constants have been used to predict mechanical properties like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (ν). The calculated B/G and Cauchy pressure (C12-C44) present the brittle nature for BaCmO3. The thermodynamic parameters like heat capacity, thermal expansion, and Debye temperature have been calculated and examined in the temperature range of 0 K to 700 K and pressure between 0 GPa and 40 GPa. The melting temperature was also calculated and was found to be 1847 ± 300 K.

Calculation of the Energy-Band Structure of the Kronig-Penney Model Using the Nearly-Free and Tightly-Bound-Electron Approximations

ERIC Educational Resources Information Center

Wetsel, Grover C., Jr.

1978-01-01

Calculates the energy-band structure of noninteracting electrons in a one-dimensional crystal using exact and approximate methods for a rectangular-well atomic potential. A comparison of the two solutions as a function of potential-well depth and ratio of lattice spacing to well width is presented. (Author/GA)

Selection of active spaces for multiconfigurational wavefunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

2015-06-28

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximatemore » the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed: finding the UHF solutions, discontinuities on potential energy surfaces, and inclusion of dynamical electron correlation and generalization to excited states.« less

Observed TEC Anomalies by GNSS Sites Preceding the Aegean Sea Earthquake of 2014

NASA Astrophysics Data System (ADS)

Ulukavak, Mustafa; Yal&ccedul; ınkaya, Mualla

2016-11-01

In recent years, Total Electron Content (TEC) data, obtained from Global Navigation Satellites Systems (GNSS) receivers, has been widely used to detect seismo-ionospheric anomalies. In this study, Global Positioning System - Total Electron Content (GPS-TEC) data were used to investigate ionospheric abnormal behaviors prior to the 2014 Aegean Sea earthquake (40.305°N 25.453°E, 24 May 2014, 09:25:03 UT, Mw:6.9). The data obtained from three Continuously Operating Reference Stations in Turkey (CORS-TR) and two International GNSS Service (IGS) sites near the epicenter of the earthquake is used to detect ionospheric anomalies before the earthquake. Solar activity index (F10.7) and geomagnetic activity index (Dst), which are both related to space weather conditions, were used to analyze these pre-earthquake ionospheric anomalies. An examination of these indices indicated high solar activity between May 8 and 15, 2014. The first significant increase (positive anomalies) in Vertical Total Electron Content (VTEC) was detected on May 14, 2014 or 10 days before the earthquake. This positive anomaly can be attributed to the high solar activity. The indices do not imply high solar or geomagnetic activity after May 15, 2014. Abnormal ionospheric TEC changes (negative anomaly) were observed at all stations one day before the earthquake. These changes were lower than the lower bound by approximately 10-20 TEC unit (TECU), and may be considered as the ionospheric precursor of the 2014 Aegean Sea earthquake

Induced charging of shuttle orbiter by high electron-beam currents

NASA Technical Reports Server (NTRS)

Liemohn, H. B.

1977-01-01

Emission of high-current electron beams that was proposed for some Spacelab payloads required substantial return currents to the orbiter skin in order to neutralize the beam charge. Since the outer skin of the vehicle was covered with approximately 1200 sq m of thermal insulation which has the dielectric quality of air and an electrical conductivity that was estimated by NASA at 10 to the -9 power to 10 to the -10 power mhos/m, considerable transient charging and local potential differences were anticipated across the insulation. The theory for induced charging of spacecraft due to operation of electron guns was only developed for spherical metal vehicles and constant emission currents, which were not directly applicable to the orbiter situation. Field-aligned collection of electron return current from the ambient ionosphere at orbiter altitudes provides up to approximately 150 mA on the conducting surfaces and approximately 2.4 A on the dielectric thermal insulation. Local ionization of the neutral atmosphere by energetic electron bombardment or electrical breakdown may provide somewhat more return current.

Electron kinetic effects in atmosphere breakdown by an intense electromagnetic pulse.

PubMed

Solovyev, A A; Terekhin, V A; Tikhonchuk, V T; Altgilbers, L L

1999-12-01

A physical model is proposed for description of electron kinetics driven by a powerful electromagnetic pulse in the Earth's atmosphere. The model is based on a numerical solution to the Boltzmann kinetic equation for two groups of electrons. Slow electrons (with energies below a few keV) are described in a two-term approximation assuming a weak anisotropy of the electron distribution function. Fast electrons (with energies above a few keV) are described by a modified macroparticle method, taking into account the electron acceleration in the electric field, energy losses in the continuous deceleration approximation, and the multiple pitch angle scattering. The model is applied to a problem of the electric discharge in a nitrogen, which is preionized by an external gamma-ray source. It is shown that the runaway electrons have an important effect on the energy distribution of free electrons, and on the avalanche ionization rate. This mechanism might explain the observation of multiple lightning discharges observed in the Ivy-Mike thermonuclear test in the early 1950's.

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

Introducing electron capture into the unitary-convolution-approximation energy-loss theory at low velocities

NASA Astrophysics Data System (ADS)

Schiwietz, G.; Grande, P. L.

2011-11-01

Recent developments in the theoretical treatment of electronic energy losses of bare and screened ions in gases are presented. Specifically, the unitary-convolution-approximation (UCA) stopping-power model has proven its strengths for the determination of nonequilibrium effects for light as well as heavy projectiles at intermediate to high projectile velocities. The focus of this contribution will be on the UCA and its extension to specific projectile energies far below 100 keV/u, by considering electron-capture contributions at charge-equilibrium conditions.

Gedanken densities and exact constraints in density functional theory.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

2014-05-14

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

Addition by subtraction in coupled-cluster theory: a reconsideration of the CC and CI interface and the nCC hierarchy.

PubMed

Bartlett, Rodney J; Musiał, Monika

2006-11-28

The nCC hierarchy of coupled-cluster approximations, where n guarantees exactness for n electrons and all products of n electrons are derived and applied to several illustrative problems. The condition of exactness for n=2 defines nCCSD=2CC, with nCCSDT=3CC and nCCSDTQ=4CC being exact for three and four electrons. To achieve this, the minimum number of diagrams is evaluated, which is less than in the corresponding CC model. For all practical purposes, nCC is also the proper definition of a size-extensive CI. 2CC is also an orbitally invariant coupled electron pair approximation. The numerical results of nCC are close to those for the full CC variant, and in some cases are closer to the full CI reference result. As 2CC is exact for separated electron pairs, it is the natural zeroth-order approximation for the correlation problem in molecules with other effects introduced as these units start to interact. The nCC hierarchy of approximations has all the attractive features of CC including its size extensivity, orbital invariance, and orbital insensitivity, but in a conceptually appealing form suited to bond breaking, while being computationally less demanding. Excited states from the equation of motion (EOM-2CC) are also reported, which show results frequently approaching those of EOM-CCSDT.

Surface Mn(II) oxidation actuated by a multicopper oxidase in a soil bacterium leads to the formation of manganese oxide minerals

PubMed Central

Zhang, Zhen; Zhang, Zhongming; Chen, Hong; Liu, Jin; Liu, Chang; Ni, Hong; Zhao, Changsong; Ali, Muhammad; Liu, Fan; Li, Lin

2015-01-01

In this manuscript, we report that a bacterial multicopper oxidase (MCO266) catalyzes Mn(II) oxidation on the cell surface, resulting in the surface deposition of Mn(III) and Mn(IV) oxides and the gradual formation of bulky oxide aggregates. These aggregates serve as nucleation centers for the formation of Mn oxide micronodules and Mn-rich sediments. A soil-borne Escherichia coli with high Mn(II)-oxidizing activity formed Mn(III)/Mn(IV) oxide deposit layers and aggregates under laboratory culture conditions. We engineered MCO266 onto the cell surfaces of both an activity-negative recipient and wild-type strains. The results confirmed that MCO266 governs Mn(II) oxidation and initiates the formation of deposits and aggregates. By contrast, a cell-free substrate, heat-killed strains, and intracellularly expressed or purified MCO266 failed to catalyze Mn(II) oxidation. However, purified MCO266 exhibited Mn(II)-oxidizing activity when combined with cell outer membrane component (COMC) fractions in vitro. We demonstrated that Mn(II) oxidation and aggregate formation occurred through an oxygen-dependent biotic transformation process that requires a certain minimum Mn(II) concentration. We propose an approximate electron transfer pathway in which MCO266 transfers only one electron to convert Mn(II) to Mn(III) and then cooperates with other COMC electron transporters to transfer the other electron required to oxidize Mn(III) to Mn(IV). PMID:26039669

Surface Mn(II) oxidation actuated by a multicopper oxidase in a soil bacterium leads to the formation of manganese oxide minerals.

PubMed

Zhang, Zhen; Zhang, Zhongming; Chen, Hong; Liu, Jin; Liu, Chang; Ni, Hong; Zhao, Changsong; Ali, Muhammad; Liu, Fan; Li, Lin

2015-06-03

In this manuscript, we report that a bacterial multicopper oxidase (MCO266) catalyzes Mn(II) oxidation on the cell surface, resulting in the surface deposition of Mn(III) and Mn(IV) oxides and the gradual formation of bulky oxide aggregates. These aggregates serve as nucleation centers for the formation of Mn oxide micronodules and Mn-rich sediments. A soil-borne Escherichia coli with high Mn(II)-oxidizing activity formed Mn(III)/Mn(IV) oxide deposit layers and aggregates under laboratory culture conditions. We engineered MCO266 onto the cell surfaces of both an activity-negative recipient and wild-type strains. The results confirmed that MCO266 governs Mn(II) oxidation and initiates the formation of deposits and aggregates. By contrast, a cell-free substrate, heat-killed strains, and intracellularly expressed or purified MCO266 failed to catalyze Mn(II) oxidation. However, purified MCO266 exhibited Mn(II)-oxidizing activity when combined with cell outer membrane component (COMC) fractions in vitro. We demonstrated that Mn(II) oxidation and aggregate formation occurred through an oxygen-dependent biotic transformation process that requires a certain minimum Mn(II) concentration. We propose an approximate electron transfer pathway in which MCO266 transfers only one electron to convert Mn(II) to Mn(III) and then cooperates with other COMC electron transporters to transfer the other electron required to oxidize Mn(III) to Mn(IV).

The Electronics and Data Acquisition System of the DarkSide Dark Matter Search

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agnes, P.; et al.

2014-12-09

It is generally inferred from astronomical measurements that Dark Matter (DM) comprises approximately 27\\% of the energy-density of the universe. If DM is a subatomic particle, a possible candidate is a Weakly Interacting Massive Particle (WIMP), and the DarkSide-50 (DS) experiment is a direct search for evidence of WIMP-nuclear collisions. DS is located underground at the Laboratori Nazionali del Gran Sasso (LNGS) in Italy, and consists of three active, embedded components; an outer water veto (CTF), a liquid scintillator veto (LSV), and a liquid argon (LAr) time projection chamber (TPC). This paper describes the data acquisition and electronic systems ofmore » the DS detectors, designed to detect the residual ionization from such collisions.« less

Response functions for dimers and square-symmetric molecules in four-wave-mixing experiments with polarized light

NASA Astrophysics Data System (ADS)

Smith, Eric Ryan; Farrow, Darcie A.; Jonas, David M.

2005-07-01

Four-wave-mixing nonlinear-response functions are given for intermolecular and intramolecular vibrations of a perpendicular dimer and intramolecular vibrations of a square-symmetric molecule containing a doubly degenerate state. A two-dimensional particle-in-a-box model is used to approximate the electronic wave functions and obtain harmonic potentials for nuclear motion. Vibronic interactions due to symmetry-lowering distortions along Jahn-Teller active normal modes are discussed. Electronic dephasing due to nuclear motion along both symmetric and asymmetric normal modes is included in these response functions, but population transfer between states is not. As an illustration, these response functions are used to predict the pump-probe polarization anisotropy in the limit of impulsive excitation.

The ATLAS Tile Calorimeter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Henriques, A.

TileCal is the Hadronic calorimeter covering the most central region of the ATLAS experiment at the LHC. It uses iron plates as absorber and plastic scintillating tiles as the active material. Scintillation light produced in the tiles is transmitted by wavelength shifting fibres to photomultiplier tubes (PMTs). The resulting electronic signals from the approximately 10000 PMTs are measured and digitised every 25 ns before being transferred to off-detector data-acquisition systems. This contribution will review in a first part the performances of the calorimeter during run 1, obtained from calibration data, and from studies of the response of particles from collisions.more » In a second part it will present the solutions being investigated for the ongoing and future upgrades of the calorimeter electronics. (authors)« less

A 120kV IGBT modulator for driving a pierce electron gun

DOE Office of Scientific and Technical Information (OSTI.GOV)

Earley, L. M.; Brown, R. W.; Carlson, R. L.

2004-01-01

An IGBT modulator has been developed to drive a 120 kV, 23 A Pierce electron gun. The modulator is capable of producing pulses up to 10 {mu}s in width at repetition rates up to 10Hz with no active reset. The pulse rise time on the electron gun will be approximately 2 {mu}s and the remaining 8 {mu}s of flattop is tuned to have a ripple of less than 1 percent rms. The modulator technology was developed from a previous 50 kV prototype. The modulator consists of six boards, each with one EUPEC IGBT that drives a single common step-up transformermore » wound on METGLAS 2605SC cores. The six transformer cores share a common bi-filar output secondary winding. The modulator uses a fiber optic trigger system and has a high voltage cable output with an epoxy receptacle on the oil end and a ceramic receptacle on the vacuum end. The 120 kV electron gun was manufactured by MDS Co. and will be used to generate sheet electron beams from the standard pencil beam produced by the Pierce electron gun.« less

Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

NASA Astrophysics Data System (ADS)

Cioslowski, Jerzy; Strasburger, Krzysztof

2018-04-01

Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

Accessible switching of electronic defect type in SrTi O3 via biaxial strain

NASA Astrophysics Data System (ADS)

Chi, Yen-Ting; Youssef, Mostafa; Sun, Lixin; Van Vliet, Krystyn J.; Yildiz, Bilge

2018-05-01

Elastic strain is used widely to alter the mobility of free electronic carriers in semiconductors, but a predictive relationship between elastic lattice strain and the extent of charge localization of electronic defects is still underdeveloped. Here we considered SrTi O3 , a prototypical perovskite as a model functional oxide for thin film electronic devices and nonvolatile memories. We assessed the effects of biaxial strain on the stability of electronic defects at finite temperature by combining density functional theory (DFT) and quasiharmonic approximation (QHA) calculations. We constructed a predominance diagram for free electrons and small electron polarons in this material, as a function of biaxial strain and temperature. We found that biaxial tensile strain in SrTi O3 can stabilize the small polaron, leading to a thermally activated and slower electronic transport, consistent with prior experimental observations on SrTi O3 and distinct from our prior theoretical assessment of the response of SrTi O3 to hydrostatic stress. These findings also resolved apparent conflicts between prior atomistic simulations and conductivity experiments for biaxially strained SrTi O3 thin films. Our computational approach can be extended to other functional oxides, and for the case of SrTi O3 our findings provide concrete guidance for conditions under which strain engineering can shift the electronic defect type and concentration to modulate electronic transport in thin films.

Heterogeneity of the calcium-induced permeability transition in isolated non-synaptic brain mitochondria.

PubMed

Kristián, Tibor; Weatherby, Tina M; Bates, Timothy E; Fiskum, Gary

2002-12-01

Calcium overload of neural cell mitochondria plays a key role in excitotoxic and ischemic brain injury. This study tested the hypothesis that brain mitochondria consist of subpopulations with differential sensitivity to calcium-induced inner membrane permeability transition, and that this sensitivity is greatly reduced by physiological levels of adenine nucleotides. Isolated non-synaptosomal rat brain mitochondria were incubated in a potassium-based medium in the absence or presence of ATP or ADP. Measurements were made of medium and intramitochondrial free calcium, light scattering, mitochondrial ultrastructure, and the elemental composition of electron-opaque deposits within mitochondria treated with calcium. In the absence of adenine nucleotides, calcium induced a partial decrease in light scattering, accompanied by three distinct ultrastructural morphologies, including large-amplitude swelling, matrix vacuolization and a normal appearance. In the presence of ATP or ADP the mitochondrial calcium uptake capacity was greatly enhanced and calcium induced an increase rather than a decrease in mitochondrial light scattering. Approximately 10% of the mitochondria appeared damaged and the rest contained electron-dense precipitates that contained calcium, as determined by electron-energy loss spectroscopy. These results indicate that brain mitochondria are heterogeneous in their response to calcium. In the absence of adenine nucleotides, approximately 20% of the mitochondrial population exhibit morphological alterations consistent with activation of the permeability transition, but less than 10% exhibit evidence of osmotic swelling and membrane disruption in the presence of ATP or ADP.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cardenas, C; The University of Texas Graduate School of Biomedical Sciences, Houston, TX; Nitsch, P

Purpose: To investigate out-of-field electron doses and neutron production from electron beams from modern Varian and Elekta linear accelerators. Methods: Electron dose measurements were made using 10×10cm{sup 2} applicators on two Varian 21iXs, a Varian TrueBeam, and an Elekta Versa HD operating at energies from 6 to 20 MeV. Out-of-field dose profiles and PDD curves were measured in a Wellhofer water phantom using a Farmer chamber. Neutron measurements were made with a combination of moderator buckets and gold activation-foils placed on the treatment couch at various locations in the patient plane on both the 21iX and Versa HD linear accelerators.more » Results: Electron doses were highest for the highest electron energies. Dose profile curves for the Varian units were found to be lower than those from the Versa HD unit, and were lower than photon beams. Elekta’s dose profiles were higher and exhibited a second dose peak around 20–30 cm from central-axis. Electron doses in this region (0.8–1.3% of dmax at central-axis) were close to 5 times (2.5–4.8) greater than doses from photon beams with similar energies. Electron doses decreased sharply with depth before becoming nearly constant; the dose was found to decrease to a depth of approximately E(MeV)/4 in cm. Q-values and neutron dose equivalent increased with energy and were typically higher on central-axis. 18 MV photon beam neutron dose equivalents were greater than any electron beam, being approximately 40 times greater than for the 20 MeV electron beam (21iX). Conclusion: The Versa HD exhibited higher than expected out-of-field electron doses in comparison to typical radiotherapy photon beams. Fortunately, out-of-field electron doses can be substantially reduced by applying a water-equivalent bolus with thickness of E(MeV)/4 in cm. Neutron contamination from clinical electron beams can be considered negligible in relation to photon beams but may need to be considered for special cases. This work was supported by Public Health Service Grant CA180803 awarded by the National Cancer Institute, United States Department of Health and Human Services.« less

Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

NASA Astrophysics Data System (ADS)

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

2018-03-01

Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

Transformation of the diamond /110/ surface

NASA Technical Reports Server (NTRS)

Pepper, S. V.

1982-01-01

The diamond surface undergoes a transformation in its electronic structure by a vacuum anneal at approximately 900 C. This transformation is characterized by the appearance of a feature in the band gap region of the energy loss spectrum. The kinetics of the transformation on the (110) surface is studied by observing the growth of this feature with time and temperature. The transformation is found to be consistent with first-order kinetics with an activation energy of 4.8 eV. It is also found that the band gap feature could be removed by exposure of the transformed surface to excited hydrogen. The results are consistent with the polished diamond (110) surface being covered with hydrogen which removes the band gap states and can be thermally desorbed at approximately 900 C.

Trends in Sports- and Recreation-Related Traumatic Brain Injuries Treated in US Emergency Departments: The National Electronic Injury Surveillance System-All Injury Program (NEISS-AIP) 2001-2012.

PubMed

Coronado, Victor G; Haileyesus, Tadesse; Cheng, Tabitha A; Bell, Jeneita M; Haarbauer-Krupa, Juliet; Lionbarger, Michael R; Flores-Herrera, Javier; McGuire, Lisa C; Gilchrist, Julie

2015-01-01

Sports- and recreation-related traumatic brain injuries (SRR-TBIs) are a growing public health problem affecting persons of all ages in the United States. To describe the trends of SRR-TBIs treated in US emergency departments (EDs) from 2001 to 2012 and to identify which sports and recreational activities and demographic groups are at higher risk for these injuries. Data on initial ED visits for an SRR-TBI from the National Electronic Injury Surveillance System-All Injury Program (NEISS-AIP) for 2001-2012 were analyzed. NEISS-AIP data are drawn from a nationally representative sample of hospital-based EDs. Cases of TBI were identified from approximately 500,000 annual initial visits for all causes and types of injuries treated in EDs captured by NEISS-AIP. Numbers and rates by age group, sex, and year were estimated. Aggregated numbers and percentages by discharge disposition were produced. Approximately 3.42 million ED visits for an SRR-TBI occurred during 2001-2012. During this period, the rates of SRR-TBIs treated in US EDs significantly increased in both males and females regardless of age (all Ps < .001). For males, significant increases ranged from a low of 45.8% (ages 5-9) to a high of 139.8% (ages 10-14), and for females, from 25.1% (ages 0-4) to 211.5% (ages 15-19) (all Ps < .001). Every year males had about twice the rates of SRR-TBIs than females. Approximately 70% of all SRR-TBIs were reported among persons aged 0 to 19 years. The largest number of SRR-TBIs among males occurred during bicycling, football, and basketball. Among females, the largest number of SRR-TBIs occurred during bicycling, playground activities, and horseback riding. Approximately 89% of males and 91% of females with an SRR-TBI were treated and released from EDs. The rates of ED-treated SRR-TBIs increased during 2001-2012, affecting mainly persons aged 0 to 19 years and males in all age groups. Increases began to appear in 2004 for females and 2006 for males. Activities associated with the largest number of TBIs varied by sex and age. Reasons for the reported increases in ED visits are unknown but may be associated with increased awareness of TBI through increased media exposure and from campaigns, such as the Centers for Disease Control and Prevention's Heads Up. Prevention efforts should be targeted by sports and recreational activity, age, and sex.

Photoabsorption in sodium clusters: first principles configuration interaction calculations

NASA Astrophysics Data System (ADS)

Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

2017-05-01

We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3

Comparison of local exchange potentials of electron-N2 scattering

NASA Astrophysics Data System (ADS)

Rumble, J. R., Jr.; Truhlar, D. G.

1980-05-01

Vibrationally and electronically elastic electron scattering by N2 at 2-30 eV impact energy is considered. Static, static-exchange, and static-exchange-plus-polarization potentials, Cade-Sales-Wahl and INDO/1s wave functions, and semiclassical exchange and Hara free-electron-gas exchange potentials are examined. It is shown that the semiclassical exchange approximation is too attractive at low energy for N2. It is also shown quantitatively by consideration of partial and total integral cross sections how the effects of approximations to exchange become smaller as the incident energy is increased until the differences are about 8% for the total integral cross section at 30 eV.

Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion.

PubMed

Albert, Julian; Falge, Mirjam; Gomez, Sandra; Sola, Ignacio R; Hildenbrand, Heiko; Engel, Volker

2015-07-28

We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

The Jovian electron spectrum and synchrotron radiation at 375 cm

NASA Technical Reports Server (NTRS)

Birmingham, T. J.

1975-01-01

The synchrotron radiation expected at Earth from the region L=2.9-5 R sub J of Jupiter's magnetosphere is calculated using the Pioneer 10 electron model. The result is approximately 21 flux units (f.u.). This value is to be compared with 6.0 + or - 0.7 f.u., the flux density of synchrotron radiation measured from Jupiter's entire magnetosphere in ground-based radio observations. Most of the radiation at 375 cm is emitted by electrons in the 1 to 10 MeV range. If the electron model used for calculations is cut off below 10 MeV, the calculated flux is reduced to approximately 4 f.u., a level compatible with the radio observations.

Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albert, Julian; Falge, Mirjam; Hildenbrand, Heiko

2015-07-28

We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

B-side charge separation in bacterial photosynthetic reaction centers: nanosecond time scale electron transfer from HB- to QB.

PubMed

Kirmaier, Christine; Laible, Philip D; Hanson, Deborah K; Holten, Dewey

2003-02-25

We report time-resolved optical measurements of the primary electron transfer reactions in Rhodobacter capsulatus reaction centers (RCs) having four mutations: Phe(L181) --> Tyr, Tyr(M208) --> Phe, Leu(M212) --> His, and Trp(M250) --> Val (denoted YFHV). Following direct excitation of the bacteriochlorophyll dimer (P) to its lowest excited singlet state P, electron transfer to the B-side bacteriopheophytin (H(B)) gives P(+)H(B)(-) in approximately 30% yield. When the secondary quinone (Q(B)) site is fully occupied, P(+)H(B)(-) decays with a time constant estimated to be in the range of 1.5-3 ns. In the presence of excess terbutryn, a competitive inhibitor of Q(B) binding, the observed lifetime of P(+)H(B)(-) is noticeably longer and is estimated to be in the range of 4-8 ns. On the basis of these values, the rate constant for P(+)H(B)(-) --> P(+)Q(B)(-) electron transfer is calculated to be between approximately (2 ns)(-)(1) and approximately (12 ns)(-)(1), making it at least an order of magnitude smaller than the rate constant of approximately (200 ps)(-)(1) for electron transfer between the corresponding A-side cofactors (P(+)H(A)(-) --> P(+)Q(A)(-)). Structural and energetic factors associated with electron transfer to Q(B) compared to Q(A) are discussed. Comparison of the P(+)H(B)(-) lifetimes in the presence and absence of terbutryn indicates that the ultimate (i.e., quantum) yield of P(+)Q(B)(-) formation relative to P is 10-25% in the YFHV RC.

Pitch angle scattering of relativistic electrons from stationary magnetic waves: Continuous Markov process and quasilinear theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemons, Don S.

2012-01-15

We develop a Markov process theory of charged particle scattering from stationary, transverse, magnetic waves. We examine approximations that lead to quasilinear theory, in particular the resonant diffusion approximation. We find that, when appropriate, the resonant diffusion approximation simplifies the result of the weak turbulence approximation without significant further restricting the regime of applicability. We also explore a theory generated by expanding drift and diffusion rates in terms of a presumed small correlation time. This small correlation time expansion leads to results valid for relatively small pitch angle and large wave energy density - a regime that may govern pitchmore » angle scattering of high-energy electrons into the geomagnetic loss cone.« less

Electron-impact excitation of diatomic hydride cations II: OH+ and SH+

NASA Astrophysics Data System (ADS)

Hamilton, James R.; Faure, Alexandre; Tennyson, Jonathan

2018-05-01

R-matrix calculations combined with the adiabatic-nuclei-rotation and Coulomb-Born approximations are used to compute electron-impact rotational rate coefficients for two open-shell diatomic cations of astrophysical interest: the hydoxyl and sulphanyl ions, OH+ and SH+. Hyperfine resolved rate coefficients are deduced using the infinite-order-sudden approximation. The propensity rule ΔF = Δj = ΔN = ±1 is observed, as is expected for cations with a large dipole moment. A model for OH+ excitation in the Orion Bar photon-dominated region is presented which nicely reproduces Herschel observations for an electron fraction xe = 10-4 and an OH+ column density of 3 × 1013 cm-2. Electron-impact electronic excitation cross-sections and rate coefficients for the ions are also presented.

Electron localisation in static and time-dependent one-dimensional model systems

NASA Astrophysics Data System (ADS)

Durrant, T. R.; Hodgson, M. J. P.; Ramsden, J. D.; Godby, R. W.

2018-02-01

The most direct signature of electron localisation is the tendency of an electron in a many-body system to exclude other same-spin electrons from its vicinity. By applying this concept directly to the exact many-body wavefunction, we find that localisation can vary considerably between different ground-state systems, and can also be strongly disrupted, as a function of time, when a system is driven by an applied electric field. We use this measure to assess the well-known electron localisation function (ELF), both in its approximate single-particle form (often applied within density-functional theory) and its full many-particle form. The full ELF always gives an excellent description of localisation, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.

Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

Splitting of electrons and violation of the Luttinger sum rule

NASA Astrophysics Data System (ADS)

Quinn, Eoin

2018-03-01

We obtain a controlled description of a strongly correlated regime of electronic behavior. We begin by arguing that there are two ways to characterize the electronic degree of freedom, either by the canonical fermion algebra or the graded Lie algebra su (2 |2 ) . The first underlies the Fermi liquid description of correlated matter, and we identify a regime governed by the latter. We exploit an exceptional central extension of su (2 |2 ) to employ a perturbative scheme recently developed by Shastry and obtain a series of successive approximations for the electronic Green's function. We then focus on the leading approximation, which reveals a splitting in two of the electronic dispersion. The Luttinger sum rule is violated, and a Mott metal-insulator transition is exhibited. We offer a perspective.

Freeze-Quench Magnetic Circular Dichroism Spectroscopic Study of the "Very Rapid" Intermediate in Xanthine Oxidase.

PubMed

Jones, Robert M.; Inscore, Frank E.; Hille, Russ; Kirk, Martin L.

1999-11-01

Freeze-quench magnetic circular dichroism spectroscopy (MCD) has been used to trap and study the excited-state electronic structure of the Mo(V) active site in a xanthine oxidase intermediate generated with substoichiometric concentrations of the slow substrate 2-hydroxy-6-methylpurine. EPR spectroscopy has shown that the intermediate observed in the MCD experiment is the "very rapid" intermediate, which lies on the main catalytic pathway. The low-energy (< approximately 30 000 cm(-1)) C-term MCD of this intermediate is remarkably similar to that of the model compound LMoO(bdt) (L = hydrotris(3,5-dimethyl-1-pyrazolyl)borate; bdt = 1,2-benzenedithiolate), and the MCD bands have been assigned as dithiolate S(ip) --> Mo d(xy) and S(op) --> Mo d(xz,yz) LMCT transitions. These transitions result from a coordination geometry of the intermediate where the Mo=O bond is oriented cis to the ene-1,2-dithiolate of the pyranopterin. Since X-ray crystallography has indicated that a terminal sulfido ligand is oriented cis to the ene-1,2-dithiolate in oxidized xanthine oxidase related Desulfovibrio gigas aldehyde oxidoreductase, we have suggested that a conformational change occurs upon substrate binding. The substrate-mediated conformational change is extremely significant with respect to electron-transfer regeneration of the active site, as covalent interactions between the redox-active Mo d(xy) orbital and the S(ip) orbitals of the ene-1,2-dithiolate are maximized when the oxo ligand is oriented cis to the dithiolate plane. This underlies the importance of the ene-1,2-dithiolate portion of the pyranopterin in providing an efficient superexchange pathway for electron transfer. The results of this study indicate that electron-transfer regeneration of the active site may be gated by the orientation of the Mo=O bond relative to the ene-1,2-dithiolate chelate. Poor overlap between the Mo d(xy) orbital and the S(ip) orbitals of the dithiolate in the oxidized enzyme geometry may provide a means of preventing one-electron reduction of the active site, resulting in enzyme inhibition with respect to the two-electron oxidation of native substrates.

Effects of magnetic field on electron-electron intersubband scattering rates in quantum wells.

NASA Astrophysics Data System (ADS)

Kempa, K.; Zhou, Y.; Engelbrecht, J.; Bakshi, P.

2001-03-01

Electron-electron scattering dominates the physics of carrier relaxation in quantum nano-structures used as active regions of THz radiation sources. This is the limiting mechanism in achieving population inversion, and reducing its deleterious effects could clear the way to a THz laser. We study here the inter-subband relaxation processes due to the electron-electron scattering in quantum well structures, in a magnetic field. We obtain the scattering rate from the imaginary part of the electron self-energy in the random phase approximation, extending our earlier studies [1] to nonzero magnetic fields. We find that the scattering rate is peaked at two possible sets of arrangements of the Landau levels (LL) of the two subbands of interest. The first set occurs when the LL of both subbands align, and the other when the LL misalign, so that the LL of one subband lie exactly in the middle between those of the other subband. Experiments on various quantum cascade structures show that the misaligned set of transitions is completely suppressed. >From our calculations this implies that there is no population inversion in those structures. Work supported by US Army Research Office. [1] K. Kempa, P. Bakshi, J. R. Engelbrecht, and Y. Zhou, Phys. Rev. B61, 11083 (2000).

Ground state energy of electrons in a static point-ion lattice

NASA Technical Reports Server (NTRS)

Styer, D. F.; Ashcroft, N. W.

1983-01-01

The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.

Simulation of free-electron lasers seeded with broadband radiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bajlekov, Svetoslav; Fawley, William; Schroeder, Carl

2011-03-10

The longitudinal coherence of free-electron laser (FEL) radiation can be enhanced by seeding the FEL with high harmonics of an optical laser pulse. The radiation produced by high-harmonic generation (HHG), however, has a fast-varying temporal profile that can violate the slowly varying envelope approximation and limited frequency window that is employed in conventional free-electron laser simulation codes. Here we investigate the implications of violating this approximation on the accuracy of simulations. On the basis of both analytical considerations and 1D numerical studies, it is concluded that, for most realistic scenarios, conventional FEL codes are capable of accurately simulating the FELmore » process even when the seed radiation violates the slowly varying envelope approximation. We additionally discuss the significance of filtering the harmonic content of broadband HHG seeds.« less

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

The background model in the energy range from 0.1 MeV up to several MeV for low altitude and high inclination satellites.

NASA Astrophysics Data System (ADS)

Arkhangelskaja, I. V.; Arkhangelskiy, A. I.

2016-02-01

The gamma-ray background physical origin for low altitude orbits defined by: diffuse cosmic gamma-emission, atmospheric gamma-rays, gamma-emission formed in interactions of charged particles (both prompt and activation) and transient events such as electrons precipitations and solar flares. The background conditions in the energy range from 0.1 MeV up to several MeV for low altitude orbits differ due to frequency of Earth Radiation Belts - ERBs (included South Atlantic Anomaly - SAA) passes and cosmic rays rigidity. The detectors and satellite constructive elements are activated by trapped in ERBs and moving along magnetic lines charged particles. In this case we propose simplified polynomial model separately for polar and equatorial orbits parts: background count rate temporal profile approximation by 4-5 order polynomials in equatorial regions, and linear approximations, parabolas or constants in polar caps. The polynomials’ coefficients supposed to be similar for identical spectral channels for each analyzed equatorial part taken into account normalization coefficients defined due to Kp-indexes study within period corresponding to calibration coefficients being approximately constants. The described model was successfully applied for the solar flares hard X-ray and gamma-ray emission characteristic studies by AVS-F apparatus data onboard CORONAS-F satellite.

Effect of the Combined Addition of Y and Ti on the Second Phase and Mechanical Properties of China Low-Activation Martensitic Steel

NASA Astrophysics Data System (ADS)

Zhang, Yangpeng; Zhan, Dongping; Qi, Xiwei; Jiang, Zhouhua; Zhang, Huishu

2018-05-01

In this study, approximately 0.35% Ti and two different Y contents were added to China low-activation martensitic (CLAM) steel during melting in a vacuum induction melting furnace. Scanning electron microscopy, transmission electron microscopy, x-ray diffraction, tensile tests, and Charpy impact tests were used to investigate the effects of the combined addition of Y and Ti on the second phase and mechanical properties. The results indicated that Y and Fe formed the large intermetallic compound Fe-Y; the compound easily aggregated in the grain boundaries and exhibited the strength of CLAM steel. Ti did not combine with Y to form the Y-Ti-O phase; however, it could combine with Ta and W to form MC precipitates, which were generally in the 20-50 nm size range. The CLAM steel with a higher Y content exhibited lower yield and tensile strengths at room temperature, with both steels yielding almost identical strengths at 600 °C.

Effect of the Combined Addition of Y and Ti on the Second Phase and Mechanical Properties of China Low-Activation Martensitic Steel

NASA Astrophysics Data System (ADS)

Zhang, Yangpeng; Zhan, Dongping; Qi, Xiwei; Jiang, Zhouhua; Zhang, Huishu

2018-04-01

In this study, approximately 0.35% Ti and two different Y contents were added to China low-activation martensitic (CLAM) steel during melting in a vacuum induction melting furnace. Scanning electron microscopy, transmission electron microscopy, x-ray diffraction, tensile tests, and Charpy impact tests were used to investigate the effects of the combined addition of Y and Ti on the second phase and mechanical properties. The results indicated that Y and Fe formed the large intermetallic compound Fe-Y; the compound easily aggregated in the grain boundaries and exhibited the strength of CLAM steel. Ti did not combine with Y to form the Y-Ti-O phase; however, it could combine with Ta and W to form MC precipitates, which were generally in the 20-50 nm size range. The CLAM steel with a higher Y content exhibited lower yield and tensile strengths at room temperature, with both steels yielding almost identical strengths at 600 °C.

Complex-valued derivative propagation method with approximate Bohmian trajectories: Application to electronic nonadiabatic dynamics

NASA Astrophysics Data System (ADS)

Wang, Yu; Chou, Chia-Chun

2018-05-01

The coupled complex quantum Hamilton-Jacobi equations for electronic nonadiabatic transitions are approximately solved by propagating individual quantum trajectories in real space. Equations of motion are derived through use of the derivative propagation method for the complex actions and their spatial derivatives for wave packets moving on each of the coupled electronic potential surfaces. These equations for two surfaces are converted into the moving frame with the same grid point velocities. Excellent wave functions can be obtained by making use of the superposition principle even when nodes develop in wave packet scattering.

Characteristics of lead induced stress corrosion cracking of alloy 690 in high temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chung, K.K.; Lim, J.K.; Watanabe, Yutaka

1996-10-01

Slow strain rate tests (SSRT) were conducted on alloy 690 in various lead chloride solutions and metal lead added to 100 ppm chloride solution at 288 C. The corrosion potential (rest potential) for the alloy was measured with SSRT tests. The cracking was observed by metallographic examination and electron probe micro analyzer. Also, the corrosion behavior of the alloy was evaluated by anodic polarized measurement at 30 C. Resulting from the tests, cracking was characterized by cracking behavior, crack length and crack growth rate, and lead effects on cracking. The cracking was mainly intergranular in mode, approximately from 60 ummore » to 450 um in crack length, and approximately 10{sup {minus}6} to 10{sup {minus}7} mmS-1 in crack velocity. The cracking was evaluated through the variation the corrosion potential in potential-time and lead behavior during SSRTs. The lead effect in corrosion was evaluated through active to passive transition behavior in anodic polarized curves. The corrosion reactions in the cracking region were confirmed by electron probe microanalysis. Alloy 690 is used for steam generation tubes in pressurized water reactors.« less

Use of a small overpotential approximation to analyze Geobacter sulfurreducens biofilm impedance

NASA Astrophysics Data System (ADS)

Babauta, Jerome T.; Beyenal, Haluk

2017-07-01

The electrochemical impedance of Geobacter sulfurreducens biofilms reflects the extracellular electron transfer mechanisms determining the rate of current output. Binned into two characteristic parameters, conductance and capacitance, biofilm impedance has received significant attention. The goal of this study was to evaluate a small overpotential approximation for extracellular electron transfer in G. sulfurreducens biofilms. Our motivation was to determine whether conductance over biofilm growth behaved linearly with respect to limiting current. Biofilm impedance was tracked during growth using electrochemical impedance spectroscopy (EIS) and electrochemical quartz crystal microbalance (eQCM). We showed that normalization of the biofilm impedance is useful for characterizing the changes during growth. When the conductance and capacitance were compared to the biofilm current, we found that: 1) conductance had a linear response and 2) constant phase elements (CPE) had a saturating response that coincided with the limiting current. We provided a framework using a simple iV relationship that predicted the conductance-current slope to be 9.57 V-1. CPEs showed more variability across biofilm replicates than conductance values. Although G. sulfurreducens biofilms were used here, other electrochemically active biofilms exhibiting catalytic waves could be studied using the same methods.

Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo.

PubMed

Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry

2013-11-12

We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings, compared to fully correlating all of the electrons. While the many-body wave function is never explicit in AFQMC, its random walkers are Slater determinants, whose orbitals may be expressed in terms of any one-particle orbital basis. It is therefore straightforward to partition the full N-particle Hilbert space into active and inactive parts to implement the frozen-orbital method. In the frozen-core approximation, for example, the core electrons can be eliminated in the correlated part of the calculations, greatly increasing the computational efficiency, especially for heavy atoms. Scalar relativistic effects are easily included using the Douglas-Kroll-Hess theory. Using this method, we obtain a way to effectively eliminate the error due to single-projector, norm-conserving pseudopotentials in AFQMC. We also illustrate a generalization of the frozen-orbital approach that downfolds high-energy basis states to a physically relevant low-energy sector, which allows a systematic approach to produce realistic model Hamiltonians to further increase efficiency for extended systems.

Simulation of angular-resolved RABBITT measurements in noble-gas atoms

NASA Astrophysics Data System (ADS)

Bray, Alexander W.; Naseem, Faiza; Kheifets, Anatoli S.

2018-06-01

We simulate angular-resolved RABBITT (reconstruction of attosecond beating by interference of two-photon transitions) measurements on valence shells of noble-gas atoms (Ne, Ar, Kr, and Xe). Our nonperturbative numerical simulation is based on solution of the time-dependent Schrödinger equation (TDSE) for a target atom driven by an ionizing XUV and dressing IR fields. From these simulations we extract the angular-dependent magnitude and phase of the RABBITT oscillations and deduce the corresponding angular anisotropy β parameter and Wigner time delay τW for the single XUV photon absorption that initiates the RABBITT process. Said β and τW parameters are compared with calculations in the random-phase approximation with exchange (RPAE), which includes intershell correlation. This comparison is used to test various effective potentials employed in the one-electron TDSE. In lighter atoms (Ne and Ar), several effective potentials are found to provide accurate simulations of RABBITT measurements for a wide range of photon energies up to 100 eV above the valence-shell threshold. In heavier atoms (Kr and Xe), the onset of strong correlation with the d shell restricts the validity of the single active electron approximation to several tens of eV above the valence-shell threshold.

The graviton luminosity of the sun and other stars

NASA Technical Reports Server (NTRS)

Gould, R. J.

1985-01-01

Graviton production in electron-electron (e-e) and electron-ion (e-z) scattering is evaluated in the Born approximation. The calculation is compared with that for photon production, that is, Coulomb quadrupole bremsstrahlung, and a number of results are taken over from that problem. Application is made to the sun, and it is found that for the solar plasma the main contribution to the graviton luminosity comes from the central core at r/R approximately 0.1. The total luminosity (Lg) in gravitons is about 7.9 x 10 to the 14th ergs/s, close to an earlier estimate by Weinberg (1965, 1972); about 33 percent of the total results from e-e collisions with the rest from e-z collisions (mainly e-p and e-alpha). Approximate corrections to Born formulas are evaluated, and this Lg includes the associated (approximately + or - 10 percent, respectively) modification. The quantum-mechanical aspects of the solar Lg problem are discussed, and it is shown why a previous classical calculation overestimated Lg by about an order of magnitude. Production of gravitons in binary collisions in other types of stars is discussed briefly. It is found that Lg varies very little along the main sequence. White dwarfs have a typical graviton luminosity LWD approximately 10 to the 19th ergs/s, while neutron stars have LNS approximately 10 to the 25th ergs/s; these estimates are very rough.

High-performance single-crystalline arsenic-doped indium oxide nanowires for transparent thin-film transistors and active matrix organic light-emitting diode displays.

PubMed

Chen, Po-Chiang; Shen, Guozhen; Chen, Haitian; Ha, Young-geun; Wu, Chao; Sukcharoenchoke, Saowalak; Fu, Yue; Liu, Jun; Facchetti, Antonio; Marks, Tobin J; Thompson, Mark E; Zhou, Chongwu

2009-11-24

We report high-performance arsenic (As)-doped indium oxide (In(2)O(3)) nanowires for transparent electronics, including their implementation in transparent thin-film transistors (TTFTs) and transparent active-matrix organic light-emitting diode (AMOLED) displays. The As-doped In(2)O(3) nanowires were synthesized using a laser ablation process and then fabricated into TTFTs with indium-tin oxide (ITO) as the source, drain, and gate electrodes. The nanowire TTFTs on glass substrates exhibit very high device mobilities (approximately 1490 cm(2) V(-1) s(-1)), current on/off ratios (5.7 x 10(6)), steep subthreshold slopes (88 mV/dec), and a saturation current of 60 microA for a single nanowire. By using a self-assembled nanodielectric (SAND) as the gate dielectric, the device mobilities and saturation current can be further improved up to 2560 cm(2) V(-1) s(-1) and 160 microA, respectively. All devices exhibit good optical transparency (approximately 81% on average) in the visible spectral range. In addition, the nanowire TTFTs were utilized to control green OLEDs with varied intensities. Furthermore, a fully integrated seven-segment AMOLED display was fabricated with a good transparency of 40% and with each pixel controlled by two nanowire transistors. This work demonstrates that the performance enhancement possible by combining nanowire doping and self-assembled nanodielectrics enables silicon-free electronic circuitry for low power consumption, optically transparent, high-frequency devices assembled near room temperature.

The N2O activation by Rh5 clusters. A quantum chemistry study.

PubMed

Olvera-Neria, Oscar; Avilés, Roberto; Francisco-Rodríguez, Héctor; Bertin, Virineya; García-Cruz, Raúl; González-Torres, Julio César; Poulain, Enrique

2015-04-01

Nitrous oxide (N2O) is a by-product of exhaust pipe gases treatment produced by motor vehicles. Therefore, the N2O reduction to N2 is necessary to meet the actual environmental legislation. The N2O adsorption and dissociation assisted by the square-based pyramidal Rh5 cluster was investigated using the density functional theory and the zero-order regular approximation (ZORA). The Rh5 sextet ground state is the most active in N2O dissociation, though the quartet and octet states are also active because they are degenerate. The Rh5 cluster spontaneously activates the N2─O cleavage, and the reaction is highly exothermic ca. -75 kcal mol(-1). The N2─O breaking is obtained for the geometrical arrangement that maximizes the overlap and electron transfers between the N2O and Rh5 frontier orbitals. The Rh5 high activity is due to the Rh 3d orbitals are located between the N2O HOMO and LUMO orbitals, which makes possible the interactions between them. In particular, the O 2p states strongly interact with Rh 3d orbitals, which finally weaken the N2─O bond. The electron transfer is from the Rh5 HOMO orbital to the N2O antibonding orbital.

Density-functional theory applied to d- and f-electron systems

NASA Astrophysics Data System (ADS)

Wu, Xueyuan

Density functional theory (DFT) has been applied to study the electronic and geometric structures of prototype d- and f-electron systems. For the d-electron system, all electron DFT with gradient corrections to the exchange and correlation functionals has been used to investigate the properties of small neutral and cationic vanadium clusters. Results are in good agreement with available experimental and other theoretical data. For the f-electron system, a hybrid DFT, namely, B3LYP (Becke's 3-parameter hybrid functional using the correlation functional of Lee, Yang and Parr) with relativistic effective core potentials and cluster models has been applied to investigate the nature of chemical bonding of both the bulk and the surfaces of plutonium monoxide and dioxide. Using periodic models, the electronic and geometric structures of PuO2 and its (110) surface, as well as water adsorption on this surface have also been investigated using DFT in both local density approximation (LDA) and generalized gradient approximation (GGA) formalisms.

Fossilized microorganisms from the Emperor Seamounts: implications for the search for a subsurface fossil record on Earth and Mars.

PubMed

Ivarsson, M; Lausmaa, J; Lindblom, S; Broman, C; Holm, N G

2008-12-01

We have observed filamentous carbon-rich structures in samples drilled at 3 different seamounts that belong to the Emperor Seamounts in the Pacific Ocean: Detroit (81 Ma), Nintoku (56 Ma), and Koko Seamounts (48 Ma). The samples consist of low-temperature altered basalts recovered from all 3 seamounts. The maximum depth from which the samples were retrieved was 954 meters below seafloor (mbsf). The filamentous structures occur in veins and fractures in the basalts, where they are attached to the vein walls and embedded in vein-filling minerals like calcite, aragonite, and gypsum. The filaments were studied with a combination of optical microscopy, environmental scanning electron microscopy (ESEM), Raman spectroscopy, and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Minerals were identified by a combination of optical microscopy, X-ray diffraction, Raman spectrometry, and energy dispersive spectrometry on an environmental scanning electron microscope. Carbon content of the filaments ranges between approximately 10 wt % and approximately 50 wt % and is not associated with carbonates. These results indicate an organic origin of the carbon. The presence of C(2)H(4), phosphate, and lipid-like molecules in the filaments further supports a biogenic origin. We also found microchannels in volcanic glass enriched in carbon (approximately 10-40 wt %) compatible with putative microbial activity. Our findings suggest new niches for life in subseafloor environments and have implications for further exploration of the subseafloor biosphere on Earth and beyond.

Electronic structure of free and doped actinides: N and Z dependences of energy levels and electronic structure parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kulagin, N.

2005-02-15

Theoretical study of electronic structure of antinide ions and its dependence on N and Z are presented in this paper. The main 5f{sup N} and excited 5f{sup N}n'l'{sup N'} configurations of actinides have been studied using Hartree-Fock-Pauli approximation. Results of calculations of radial integrals and the energy of X-ray lines for all 5f ions with electronic state AC{sup +1}-AC{sup +4} show approximate dependence on N and Z. A square of N and cubic of Z are ewalized for the primary electronic parameters of the actinides. Theoretical values of radial integrals for free actinides and for ions in a cluster AC{supmore » +n}:[L]{sub k} are compared, too.« less

Photocatalytic activity of SnO{sub 2} nanoparticles in methylene blue degradation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Sung Phil; Choi, Myong Yong, E-mail: mychoi@gnu.ac.kr; Choi, Hyun Chul, E-mail: chc12@chonnam.ac.kr

2016-02-15

Highlights: • Nanosized SnO{sub 2} photocatalysts were prepared with a precipitation method. • SnO{sub 2} nanoparticles displayed high photocatalytic activities for the MB degradation. • OH radicals are the main active species in photocatalysis on the SnO{sub 2} nanoparticles. - Abstract: Nanosized SnO{sub 2} photocatalysts were prepared with a precipitation method and were characterized by performing transmission electron microscopy (TEM), powder X-ray diffraction (XRD), and X-ray absorption spectroscopy (XAS). The powder XRD results revealed that the SnO{sub 2} nanoparticles have a typical tetragonal rutile (cassiterite) structure and the average crystallite size was found to be approximately 4.5 nm by usingmore » the Debye–Scherrer equation. The prepared SnO{sub 2} nanoparticles consist of agglomerated particles with a mean diameter of around 4–5 nm according to the analysis of TEM images. The XAS data confirmed that the prepared samples have cassiterite structures with tin oxidation state of +4. The prepared SnO{sub 2} nanoparticles were found to exhibit approximately 3.8 times higher activity than bulk SnO{sub 2} in the photodegradation of methylene blue. On the basis of a trapping experiment, we developed a possible mechanism for the photodegradation on SnO{sub 2} nanoparticles.« less

Prompt Acceleration of Magnetospheric Electrons to Ultrarelativistic Energies by the 17 March 2015 Interplanetary Shock

NASA Technical Reports Server (NTRS)

Kanekal, S. G.; Baker, D. N.; Fennell, J. F.; Jones, A.; Schiller, Q.; Richardson, I.G.; Li, X.; Turner, D. L.; Califf, S.; Claudepierre, S. G.;

A Pair Production Telescope for Medium-Energy Gamma-Ray Polarimetry

NASA Technical Reports Server (NTRS)

Hunter, Stanley D.; Bloser, Peter F.; Depaola, Gerardo; Dion, Michael P.; DeNolfo, Georgia A.; Hanu, Andrei; Iparraguirre, Marcos; Legere, Jason; Longo, Francesco; McConnell, Mark L.;

Short-range wakefields generated in the blowout regime of plasma-wakefield acceleration

NASA Astrophysics Data System (ADS)

Stupakov, G.

2018-04-01

In the past, calculation of wakefields generated by an electron bunch propagating in a plasma has been carried out in linear approximation, where the plasma perturbation can be assumed small and plasma equations of motion linearized. This approximation breaks down in the blowout regime where a high-density electron driver expels plasma electrons from its path and creates a cavity void of electrons in its wake. In this paper, we develop a technique that allows us to calculate short-range longitudinal and transverse wakes generated by a witness bunch being accelerated inside the cavity. Our results can be used for studies of the beam loading and the hosing instability of the witness bunch in plasma-wakefield and laser-wakefield acceleration.

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

NASA Astrophysics Data System (ADS)

Pernal, Katarzyna

2018-01-01

An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: a First-Principles Study

NASA Astrophysics Data System (ADS)

Luo, Xiao-Feng; Fang, Chao; Li, Xin; Lai, Wen-Sheng; Sun, Li-Feng; Liang, Tong-Xiang

2013-06-01

The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation (GGA) and local density approximation (LDA) pseudo-potentials. It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV (GGA), while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero (GGA) and 0.45 eV (LDA). Electronic structure analysis reveals that Sr donates its partial electrons of the 4p and 5s states to the graphite substrate, while Ag on graphite is a physical adsorption without any electron transfer.

Candida albicans C3d receptor, isolated by using a monoclonal antibody.

PubMed Central

Linehan, L; Wadsworth, E; Calderone, R

1988-01-01

Pseudohyphae of Candida albicans possess a receptor for C3d, a fragment of the complement component C3. This receptor was partially purified by using a monoclonal antibody (CA-A) that previously had been shown to inhibit the binding of C3d to C. albicans pseudohyphae. Purified immunoglobulin G from ascites fluid (CA-A) was coupled to a cyanogen bromide-activated Sepharose column, and an affinity-purified fraction (A2) from C. albicans pseudohyphae was obtained. This fraction inhibited rosetting of the EAC3d receptor by pseudohyphae and appeared to contain glycoprotein, since receptor activity could be removed when A2 was incubated with lectins specific for mannose and glucose. A2 was analyzed by sodium dodecyl sulfate-polyacrylamide gel electrophoresis, and two polypeptides of approximately 60 and 70 kilodaltons (kDa) were consistently identified in reducing gels. The 60-kDa protein was identified as a glycoprotein by concanavalin A binding. A2 was further analyzed by high-pressure liquid chromatography (HPLC). Of three fractions obtained by HPLC, one containing the 60-kDa protein was found to have receptor activity. When analyzed by HPLC, this protein was found to contain mannose and glucose in approximately equal amounts. Both immunofluorescence and electron microscopy of pseudohyphae treated with CA-A identified A2 as a surface moiety. Thus, the C3d receptor of C. albicans, isolated with CA-A, is a glycoprotein of approximately 60 kDa. Images PMID:2969374

Ab initio design of laser pulses to control molecular motion

NASA Astrophysics Data System (ADS)

Balint-Kurti, Gabriel; Ren, Qinghua; Manby, Frederick; Artamonov, Maxim; Ho, Tak-San; Rabitz, Herschel; Zou, Shiyang; Singh, Harjinder

2007-03-01

Our recent attempts to design laser pulses entirely theoretically, in a quantitative and accurate manner, so as to fully understand the underlying mechanisms active in the control process will be outlined. We have developed a new Born-Oppenheimer like separation called the electric-nuclear Born-Oppenheimer (ENBO) approximation. In this approximation variations of both the nuclear geometry and of the external electric field are assumed to be slow compared with the speed at which the electronic degrees of freedom respond to these changes. This assumption permits the generation of a potential energy surface that depends not only on the relative geometry of the nuclei, but also on the electric field strength and on the orientation of the molecule with respect to the electric field. The range of validity of the ENBO approximation is discussed. Optimal control theory is used along with the ENBO approximation to design laser pulses for exciting vibrational and rotational motion in H2 and CO molecules. Progress on other applications, including controlling photodissociation processes, isotope separation, stabilization of molecular Bose-Einstein condensates as well as applications to biological molecules also be presented. *Support acknowledged from EPSRC.

Solar wind electron densities from Viking dual-frequency radio measurements

NASA Technical Reports Server (NTRS)

Muhleman, D. O.; Anderson, J. D.

1981-01-01

Simultaneous phase coherent, two-frequency measurements of the time delay between the earth station and the Viking spacecraft have been analyzed in terms of the electron density profiles from 4 solar radii to 200 solar radii. The measurements were made during a period of solar activity minimum (1976-1977) and show a strong solar latitude effect. The data were analyzed with both a model independent, direct numerical inversion technique and with model fitting, yielding essentially the same results. It is shown that the solar wind density can be represented by two power laws near the solar equator proportional to r exp -2.7 and r exp -2.04. However, the more rapidly falling term quickly disappears at moderate latitudes (approximately 20 deg) leaving only the inverse-square behavior.

Pair production in low-energy collisions of uranium nuclei beyond the monopole approximation

NASA Astrophysics Data System (ADS)

Maltsev, I. A.; Shabaev, V. M.; Tupitsyn, I. I.; Kozhedub, Y. S.; Plunien, G.; Stöhlker, Th.

2017-10-01

A method for calculation of electron-positron pair production in low-energy heavy-ion collisions beyond the monopole approximation is presented. The method is based on the numerical solving of the time-dependent Dirac equation with the full two-center potential. The one-electron wave functions are expanded in the finite basis set constructed on the two-dimensional spatial grid. Employing the developed approach the probabilities of bound-free pair production are calculated for collisions of bare uranium nuclei at the energy near the Coulomb barrier. The obtained results are compared with the corresponding values calculated in the monopole approximation.

2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

2001-01-01

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

Plasma waves associated with the first AMPTE magnetotail barium release

NASA Technical Reports Server (NTRS)

Gurnett, D. A.; Anderson, R. R.; Bernhardt, P. A.; Luehr, H.; Haerendel, G.

1986-01-01

Plasma waves observed during the March 21, 1985, AMPTE magnetotail barium release are described. Electron plasma oscillations provided local measurements of the plasma density during both the expansion and decay phases. Immediately after the explosion, the electron density reached a peak of about 400,000/cu cm, and then started decreasing approximately as t to the -2.4 as the cloud expanded. About 6 minutes after the explosion, the electron density suddenly began to increase, reached a secondary peak of about 240/cu cm, and then slowly decayed down to the preevent level over a period of about 15 minutes. The density increase is believed to be caused by the collapse of the ion cloud into the diamagnetic cavity created by the initial expansion. The plasma wave intensities observed during the entire event were quite low. In the diamagnetic cavity, electrostatic emissions were observed near the barium ion plasma frequency, and in another band at lower frequencies. A broadband burst of electrostatic noise was also observed at the boundary of the diamagnetic cavity. Except for electron plasma oscillations, no significant wave activity was observed outside of the diamagnetic cavity.

Receptor-mediated protein kinase activation and the mechanism of transmembrane signaling in bacterial chemotaxis.

PubMed Central

Liu, Y; Levit, M; Lurz, R; Surette, M G; Stock, J B

1997-01-01

Chemotaxis responses of Escherichia coli and Salmonella are mediated by type I membrane receptors with N-terminal extracytoplasmic sensing domains connected by transmembrane helices to C-terminal signaling domains in the cytoplasm. Receptor signaling involves regulation of an associated protein kinase, CheA. Here we show that kinase activation by a soluble signaling domain construct involves the formation of a large complex, with approximately 14 receptor signaling domains per CheA dimer. Electron microscopic examination of these active complexes indicates a well defined bundle composed of numerous receptor filaments. Our findings suggest a mechanism for transmembrane signaling whereby stimulus-induced changes in lateral packing interactions within an array of receptor-sensing domains at the cell surface perturb an equilibrium between active and inactive receptor-kinase complexes within the cytoplasm. PMID:9405352

Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan

Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, themore » rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.« less

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

NASA Astrophysics Data System (ADS)

Miglio, A.; Waroquiers, D.; Antonius, G.; Giantomassi, M.; Stankovski, M.; Côté, M.; Gonze, X.; Rignanese, G.-M.

2012-09-01

The electronic properties of three different oxides (ZnO, SnO2 and SiO2) are investigated within many-body perturbation theory in the G 0 W 0 approximation. The frequency dependence of the dielectric function is either approximated using two different well-established plasmon-pole models (one of which enforces the fulfillment of the f-sum rule) or treated explicitly by means of the contour-deformation approach. Comparing these results, it is found that the plasmon-pole model enforcing the f-sum rule gives less accurate results for all three oxides. The calculated electronic properties are also compared with the available experimental data and previous ab initio results, focusing on the d state binding energies. The G 0 W 0 approach leads to significantly improved band gaps with respect to calculations based on the density functional theory in the local density approximation.

Electronic and optical properties of Praseodymium trifluoride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saini, Sapan Mohan, E-mail: smsaini.phy@nitrr.ac.in

2014-10-24

We report the role of f- states on electronic and optical properties of Praseodymium trifluoride (PrF{sub 3}) compound. Full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling has been used. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation (LSDA+U). LSDA+U is known for treating the highly correlated 4f electrons properly. Our theoretical investigation shows that LSDA+U approximation reproduce the correct insulating ground state of PrF{sub 3}. On the other hand there is no significant difference of reflectivity calculated by LSDA and LSDA+U. We find that the reflectivity formore » PrF{sub 3} compound stays low till around 7 eV which is consistent with their large energy gaps. Our calculated reflectivity compares well with the experimental data. The results are analyzed in the light of transitions involved.« less

First-principles study of electronic properties of Si doped FeSe{sub 0.9} alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Sandeep, E-mail: sandeep@phy.iitb.ac.in; Singh, Prabhakar P.

2016-05-23

We have performed first-principles study of electronic and superconducting properties of FeSe{sub 0.9-x}Si{sub x} (x = 0.0, 0.05) alloys using Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). In our calculations, we used the local density approximation (LDA) for the exchange correlation potential. Our calculations show that these alloys are nonmagnetic in nature. We found that the substitution of Si at Se site into FeSe{sub 0.9} made subtle affects in the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), band structures, Fermi surfacesmore » and the superconducting transition temperature of FeSe{sub 0.9} and FeSe{sub 0.85}Si{sub 0.05} alloys.« less

Wiggler plane focusing in a linear free electron laser

DOEpatents

Scharlemann, Ernst T.

1988-01-01

Free electron laser apparatus that provides a magnetic centering force to turn or focus a non-axial electron toward the longitudinal axis as desired. The focusing effect is provided by wiggler magnet pole faces that are approximately parabolically shaped.

Strong Electron Correlation in Photoionization of Spin-Orbit Doublets

NASA Astrophysics Data System (ADS)

Amusia, M. Ya.; Chernsheva, L. V.; Mnason, S. T.; Msezane, A. Z.; Radojevic, V.

2002-05-01

A new and explicitly many-body aspect of the "leveraging" of the spin-orbit interaction is demonstrated, spin-orbit activated interchannel coupling, which can significantly alter the photoionization cross section of a spin-orbit doublet. As an example, using a modified version of the Spin-Polarized Random-Phase-Approximation with Exchange methodology, a recently observed structure in the photoionization of Xe 3d(A. Kivimaki et al, Phys. Rev. A 63), 012716 (2000) has been explained both qualitatively and quantitatively. The structure is entirely due to this new spin-orbit activated interchannel coupling effect, which should be a general feature of inner-shell photoionization. This work was supported by NSF, NASA, DOE and ISTC.

Updating the Jovian Proton Radiation Environment - 2015

NASA Technical Reports Server (NTRS)

Garrett, Henry; Martinez-Sierra, Luz Maria; Evans, Robin

2015-01-01

Since publication in 1983 by N. Divine and H. Garrett, the Jet Propulsion Laboratory's plasma and radiation models have been the design standard for NASA's missions to Jupiter. These models consist of representations of the cold plasma and electrons, the warm and auroral electrons and protons, and the radiation environment (electron, proton, and heavy ions). To date, however, the high-energy proton model has been limited to an L-shell of 12. With the requirement to compute the effects of the high energy protons and other heavy ions on the proposed Europa mission, the extension of the high energy proton model from approximately 12 L-shell to approximately 50 L-shell has become necessary. In particular, a model of the proton environment over that range is required to estimate radiation effects on the solar arrays for the mission. This study describes both the steps taken to extend the original Divine proton model out to an approximately 50 L-shell and the resulting model developed to accomplish that goal. In addition to hydrogen, the oxygen, sulfur, and helium heavy ion environments have also been added between approximately 6 L-shell and approximately 50 L-shell. Finally, selected examples of the model's predictions are presented to illustrate the uses of the tool.

SCF-Xα-SW electron densities with the overlapping sphere approximation

NASA Astrophysics Data System (ADS)

McMaster, Blair N.; Smith, Vedene H., Jr.; Salahub, Dennis R.

Self consistent field-Xα-scattered wave (SCF-Xα-SW) calculations have been performed for a series of eight first and second row homonuclear diatomic molecules using both the touching (TS) and 25 per cent overlapping sphere (OS) versions. The OS deformation density maps exhibit much better quantitative agreement with those from other Xα methods, which do not employ the spherical muffin-tin (MT) potential approximation, than do the TS maps. The OS version thus compensates very effectively for the errors involved in the MT approximation in computing electron densities. A detailed comparison between the TS- and OS-Xα-SW orbitals reveals that the reasons for this improvement are surprisingly specific. The dominant effect of the OS approximation is to increase substantially the electron density near the midpoint of bonding σ orbitals, with a consequent reduction of the density behind the atoms. A similar effect occurs for the bonding π orbitals but is less pronounced. These effects are due to a change in hybridization of the orbitals, with the OS approximation increasing the proportion of the subdominant partial waves and hence changing the shapes of the orbitals. It is this increased orbital polarization which so effectively compensates for the lack of (non-spherically symmetric) polarization components in the MT potential, when overlapping spheres are used.

All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao

The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less

All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

DOE PAGES

Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao; ...

2018-01-23

The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Electron cyclotron thruster new modeling results preparation for initial experiments

NASA Technical Reports Server (NTRS)

Hooper, E. Bickford

1993-01-01

The following topics are discussed: a whistler-based electron cyclotron resonance heating (ECRH) thruster; cross-field coupling in the helicon approximation; wave propagation; wave structure; plasma density; wave absorption; the electron distribution function; isothermal and adiabatic plasma flow; ECRH thruster modeling; a PIC code model; electron temperature; electron energy; and initial experimental tests. The discussion is presented in vugraph form.

Inelastic scattering of electrons at real metal surfaces

NASA Astrophysics Data System (ADS)

Ding, Z.-J.

1997-04-01

A theory is presented to calculate the electron inelastic scattering cross section for a moving electron near the surface region at an arbitrary takeoff angle. The theory is based on using a bulk plasmon-pole approximation to derive the numerically computable expression of the electron self-energy in the random-phase approximation for a surface system, through the use of experimental optical constants. It is shown that the wave-vector-dependent surface dielectric function satisfies the surface sum rules in this scheme. The theory provides a detailed knowledge of electron self-energy depending on the kinetic energy, distance from surface, and velocity vector of an electron moving in any metal of a known dielectric constant, accommodating the formulation to practical situation in surface electron spectroscopies. Numerical computations of the energy-loss cross section have been made for Si and Au. The contribution to the total differential scattering cross section from each component is analyzed. The depth dependence informs us in detail how the bulk excitation mode changes to a surface excitation mode with an electron approaching the surface from the interior of a medium.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Jianwei; Yang, Zenghui; Peng, Haowei

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 densitymore » 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.« less

Computation of electron transport and relaxation properties in gases based on improved multi-term approximation of Boltzmann equation

NASA Astrophysics Data System (ADS)

Cai, X. J.; Wang, X. X.; Zou, X. B.; Lu, Z. W.

2018-01-01

An understanding of electron kinetics is of importance in various applications of low temperature plasmas. We employ a series of model and real gases to investigate electron transport and relaxation properties based on improved multi-term approximation of the Boltzmann equation. First, a comparison of different methods to calculate the interaction integrals has been carried out; the effects of free parameters, such as vmax, lmax, and the arbitrary temperature Tb, on the convergence of electron transport coefficients are analyzed. Then, the modified attachment model of Ness et al. and SF6 are considered to investigate the effect of attachment on the electron transport properties. The deficiency of the pulsed Townsend technique to measure the electron transport and reaction coefficients in electronegative gases is highlighted when the reduced electric field is small. In order to investigate the effect of external magnetic field on the electron transport properties, Ar plasmas in high power impulse sputtering devices are considered. In the end, the electron relaxation properties of the Reid model under the influence of electric and magnetic fields are demonstrated.

Measuring electron temperature in the extended corona

NASA Technical Reports Server (NTRS)

Hassler, Donald M.; Gardner, L. D.; Kohl, John L.

1992-01-01

A technique for measuring electron temperature in the extended corona from the line profile of the electron scattered component of coronal H I Ly alpha produced by Thomson scattering of chromospheric Ly alpha emission is discussed. Because of the high thermal velocity of electrons at coronal temperatures (approximately 6800 km/s at T(sub e) = 1,500,000 K) the effect of nonthermal velocities and solar wind flows on the electron velocity distribution are negligible. However, the low electron mass which is responsible for the high thermal velocity also results in a very wide profile (approximately equal to 50 A). This wide profile, together with an intensity that is three orders of magnitude weaker than the resonantly scattered component of Ly alpha makes the direct measurement of T(sub e) a challenging observational problem. An evaluation of this technique based on simulated measurements is presented and the subsequent instrumental requirements necessary to make a meaningful determination of the electron temperature are discussed. Estimates of uncertainties in the measured electron temperature are related to critical instrument parameters such as grating stray light suppression.

Attosecond Pulse Carrier-Envelope Phase Effects: Roles of Frequency, Intensity and an Additional IR Pulse

NASA Astrophysics Data System (ADS)

Pronin, Evgeny A.; Peng, Liang-You; Starace, Anthony F.

2008-05-01

The effects of the carrier-envelope phase (CEP) of a few-cycle attosecond pulse on ionized electron momentum and energy spectra are analyzed, both with and without an additional few-cycle IR pulse [1, 2]. In the absence of an IR pulse, the CEP-induced asymmetries in the ionized electron momentum distributions are shown to vary as the 3/2 power of the attosecond pulse intensity. These asymmetries are also found to satisfy an approximate scaling law involving the frequency and intensity of the attosecond pulse. In the presence of even a very weak IR pulse, the attosecond pulse CEP-induced asymmetries are found to be significantly augmented. In addition, for higher IR laser intensities, we observe for low electron energies peaks separated by the IR photon energy in one electron momentum direction along the laser polarization axis; in the opposite direction, we find structured peaks that are spaced by twice the IR photon energy. Possible physical mechanisms for such asymmetric, low-energy structures in the ionized electron momentum distribution are proposed. Our results are based on single-active-electron solutions of the 3D TDSE for H and He. [1] Peng LY, Pronin EA, and Starace AF, New J. Phys. 10, xxx (2008); [2] Peng LY, Starace AF, Phys. Rev. A 76, 043401 (2007)

Orientation-dependent imaging of electronically excited quantum dots

NASA Astrophysics Data System (ADS)

Nguyen, Duc; Goings, Joshua J.; Nguyen, Huy A.; Lyding, Joseph; Li, Xiaosong; Gruebele, Martin

2018-02-01

We previously demonstrated that we can image electronic excitations of quantum dots by single-molecule absorption scanning tunneling microscopy (SMA-STM). With this technique, a modulated laser beam periodically saturates an electronic transition of a single nanoparticle, and the resulting tunneling current modulation ΔI(x0, y0) maps out the SMA-STM image. In this paper, we first derive the basic theory to calculate ΔI(x0, y0) in the one-electron approximation. For near-resonant tunneling through an empty orbital "i" of the nanostructure, the SMA-STM signal is approximately proportional to the electron density |φi) (x0,y0)|

Orientation-dependent imaging of electronically excited quantum dots.

PubMed

Nguyen, Duc; Goings, Joshua J; Nguyen, Huy A; Lyding, Joseph; Li, Xiaosong; Gruebele, Martin

2018-02-14

We previously demonstrated that we can image electronic excitations of quantum dots by single-molecule absorption scanning tunneling microscopy (SMA-STM). With this technique, a modulated laser beam periodically saturates an electronic transition of a single nanoparticle, and the resulting tunneling current modulation ΔI(x 0 , y 0 ) maps out the SMA-STM image. In this paper, we first derive the basic theory to calculate ΔI(x 0 , y 0 ) in the one-electron approximation. For near-resonant tunneling through an empty orbital "i" of the nanostructure, the SMA-STM signal is approximately proportional to the electron density φ i x 0 ,y 0 2 of the excited orbital in the tunneling region. Thus, the SMA-STM signal is approximated by an orbital density map (ODM) of the resonantly excited orbital at energy E i . The situation is more complex for correlated electron motion, but either way a slice through the excited electronic state structure in the tunneling region is imaged. We then show experimentally that we can nudge quantum dots on the surface and roll them, thus imaging excited state electronic structure of a single quantum dot at different orientations. We use density functional theory to model ODMs at various orientations, for qualitative comparison with the SMA-STM experiment. The model demonstrates that our experimentally observed signal monitors excited states, localized by defects near the surface of an individual quantum dot. The sub-nanometer super-resolution imaging technique demonstrated here could become useful for mapping out the three-dimensional structure of excited states localized by defects within nanomaterials.

Nucleation, growth, and strain relaxation of lattice-mismatched 3-5 semiconductor epitaxial layers

NASA Technical Reports Server (NTRS)

Welser, R. E.; Guido, L. J.

1994-01-01

We have investigated the early stages of evolution of highly strained 2-D InAs layers and 3-D InAs islands grown by metal-organic chemical vapor deposition (MOCVD) on (100) and (111)B GaAs substrates. The InAs epilayer/GaAs substrate combination has been chosen because the lattice-mismatch is severe (approximately 7.2 percent), yet these materials are otherwise very similar. By examining InAs-on-GaAs composites instead of the more common In(x)Ga(1-x)As alloy we remove an additional degree of freedom (x) and thereby simplify data interpretation. A matrix of experiments is described in which the MOCVD growth parameters - susceptor temperature, Thin flux, and AsH3 flux - have been varied over a wide range. Scanning electron microscopy, atomic force microscopy, transmission electron microscopy, and electron microprobe analysis have been employed to observe the thin film surface morphology. In the case of 3-D growth, we have extracted activation energies and power-dependent exponents that characterize the nucleation process. As a consequence, optimized growth conditions have been identified for depositing approximately 250 A thick (100) and (111)B oriented InAs layers with relatively smooth surfaces. Together with preliminary data on the strain relaxation of these layers, the above results on the evolution of thin InAs films indicate that the (111)B orientation is particularly promising for yielding lattice-mismatched films that are fully relaxed with only misfit dislocations at the epilayer/substrate interface.

Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes

NASA Astrophysics Data System (ADS)

Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.

2017-12-01

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.

Miniature microwave plasmas generated in high pressure argon

NASA Astrophysics Data System (ADS)

Inoue, Kenichi; Stauss, Sven; Kim, Jaeho; Ito, Tsuyohito; Terashima, Kazuo

2018-05-01

Miniature microwave plasmas with diameters of approximately 1 mm were generated in high-pressure argon (0.1–5.0 MPa) using a microgap electrode. The microwave power required to sustain plasmas was 1–10 W, depending on the pressure. Strong electron-neutral bremsstrahlung emission, indicating an electron temperature of approximately 12000 K, was observed at high pressures (>1 MPa), and electron densities estimated from Stark broadening revealed high values on the order of 1023 m‑3. The analysis confirmed that the coefficient for the pressure shift of the Ar I line at 696.5 nm reported by Copley and Camm can be extended to 5 MPa.

Constraint on the second functional derivative of the exchange-correlation energy

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2012-09-01

Using the density functional adiabatic connection approach for an N-electron system it is shown that ? γ is the coupling constant that scales the electron-electron interaction strength. For the non-interacting Kohn-Sham Hamiltonian γ = 0 and for the fully interacting system γ = 1. ? is the Hartree plus exchange-correlation energy while f 0(r) and fγ(r) are the Fukui functions of the non-interacting and interacting systems, respectively. This identity can serve to test the internal self-consistency or quality of approximate functionals. The quality of some popular approximate exchange and correlation functionals are tested for a simple model system.

Bulk and surface electronic structures of MgO

NASA Astrophysics Data System (ADS)

Schönberger, U.; Aryasetiawan, F.

1995-09-01

The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of MgO(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.

Electron Mobility in γ -Al2O3/SrTiO3

NASA Astrophysics Data System (ADS)

Christensen, D. V.; Frenkel, Y.; Schütz, P.; Trier, F.; Wissberg, S.; Claessen, R.; Kalisky, B.; Smith, A.; Chen, Y. Z.; Pryds, N.

2018-05-01

One of the key issues in engineering oxide interfaces for electronic devices is achieving high electron mobility. SrTiO3 -based interfaces with high electron mobility have gained a lot of interest due to the possibility of combining quantum phenomena with the many functionalities exhibited by SrTiO3 . To date, the highest electron mobility (140 000 cm2/V s at 2 K) is obtained by interfacing perovskite SrTiO3 with spinel γ -Al2O3 . The origin of the high mobility, however, remains poorly understood. Here, we investigate the scattering mechanisms limiting the mobility in γ -Al2O3/SrTiO3 at temperatures between 2 and 300 K and over a wide range of sheet carrier densities. For T >150 K , we find that the mobility is limited by longitudinal optical phonon scattering. For large sheet carrier densities (>8 ×1013 cm-2 ), the screened electron-phonon coupling leads to room-temperature mobilities up to μ ˜12 cm2/V s . For 5 K

Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deumens, E.; Diz, A.; Longo, R.

1994-07-01

An overview is presented of methods for time-dependent treatments of molecules as systems of electrons and nuclei. The theoretical details of these methods are reviewed and contrasted in the light of a recently developed time-dependent method called electron-nuclear dynamics. Electron-nuclear dynamics (END) is a formulation of the complete dynamics of electrons and nuclei of a molecular system that eliminates the necessity of constructing potential-energy surfaces. Because of its general formulation, it encompasses many aspects found in other formulations and can serve as a didactic device for clarifying many of the principles and approximations relevant in time-dependent treatments of molecular systems.more » The END equations are derived from the time-dependent variational principle applied to a chosen family of efficiently parametrized approximate state vectors. A detailed analysis of the END equations is given for the case of a single-determinantal state for the electrons and a classical treatment of the nuclei. The approach leads to a simple formulation of the fully nonlinear time-dependent Hartree-Fock theory including nuclear dynamics. The nonlinear END equations with the [ital ab] [ital initio] Coulomb Hamiltonian have been implemented at this level of theory in a computer program, ENDyne, and have been shown feasible for the study of small molecular systems. Implementation of the Austin Model 1 semiempirical Hamiltonian is discussed as a route to large molecular systems. The linearized END equations at this level of theory are shown to lead to the random-phase approximation for the coupled system of electrons and nuclei. The qualitative features of the general nonlinear solution are analyzed using the results of the linearized equations as a first approximation. Some specific applications of END are presented, and the comparison with experiment and other theoretical approaches is discussed.« less

Effect of the dynamic core-electron polarization of CO molecules on high-order harmonic generation

NASA Astrophysics Data System (ADS)

Le, Cam-Tu; Hoang, Van-Hung; Tran, Lan-Phuong; Le, Van-Hoang

2018-04-01

We theoretically investigate the influence of dynamic core-electron polarization (DCeP) of CO molecules on high-order harmonic generation (HHG) by solving the time-dependent Schrödinger equation (TDSE) within the single-active-electron (SAE) approximation. The effect of DCeP is shown to depend strongly on the molecular orientation angle θ . Particularly, compared to the calculations without DCeP, the inclusion of this effect gives rise to an enhancement of harmonic intensity at θ =0° when the electric field aligns along the O-C direction and to a suppression at θ =180° when the field heads in the opposite direction. Meanwhile, when the electric field is perpendicular to the molecular axis, the effect is almost insignificant. The phenomenon is thought to be linked to the ionization process. However, this picture is not completed yet. By solving the TDSE within the SAE approximation and conducting a classical simulation, we are able to obtain the ionization probability as well as the ionization rate and prove that HHG, in fact, receives a major contribution from electrons ionized at only a certain time interval, rather than throughout the whole pulse propagation. Including DCeP, the variation of the ionization rate in this interval highly correlates to that of the HHG intensity. To better demonstrate the origin of this manifestation, we also show the alternation DCeP makes on the effective potential that corresponds to the observed change in the ionization rate and consequently the HHG intensity. Our results confirm previous studies' observations and, more importantly, provide the missing physical explanation. With the role of DCeP now better understood for the entire range of the orientation angle, this effect can be handled more conveniently for calculating the HHG of other targets.

Direct observation of ultrafast many-body electron dynamics in an ultracold Rydberg gas

PubMed Central

Takei, Nobuyuki; Sommer, Christian; Genes, Claudiu; Pupillo, Guido; Goto, Haruka; Koyasu, Kuniaki; Chiba, Hisashi; Weidemüller, Matthias; Ohmori, Kenji

2016-01-01

Many-body correlations govern a variety of important quantum phenomena such as the emergence of superconductivity and magnetism. Understanding quantum many-body systems is thus one of the central goals of modern sciences. Here we demonstrate an experimental approach towards this goal by utilizing an ultracold Rydberg gas generated with a broadband picosecond laser pulse. We follow the ultrafast evolution of its electronic coherence by time-domain Ramsey interferometry with attosecond precision. The observed electronic coherence shows an ultrafast oscillation with a period of 1 femtosecond, whose phase shift on the attosecond timescale is consistent with many-body correlations among Rydberg atoms beyond mean-field approximations. This coherent and ultrafast many-body dynamics is actively controlled by tuning the orbital size and population of the Rydberg state, as well as the mean atomic distance. Our approach will offer a versatile platform to observe and manipulate non-equilibrium dynamics of quantum many-body systems on the ultrafast timescale. PMID:27849054

STS-42 Earth observation of Kamchatka Peninsula

NASA Technical Reports Server (NTRS)

1992-01-01

STS-42 Earth observation taken aboard Discovery, Orbiter Vehicle (OV) 103, with an electronic still camera (ESC) is of Kamchatka Peninsula in Russia. Mid-afternoon sun projects long shadows from volcanoes on the Kamchatka Peninsula. This flat-topped volcano with the sharp summit crater is Tobachinsky, over 3,085 kilometers high. Its last major eruption was in 1975 and 1976, but it has been very active since the middle of the Sixteenth Century. The shadows cast by the low sunlight brings out the dramatic relief of the volcano as well as the smaller morphologic features. For example, the small hills in the foreground and behind the central volcano are cinder cones, approximately only 200 meters high. Note the sharp triangular shadow from the conical volcano at right. Electronic still photography is a relatively new technology that enables a camera to electronically capture and digitize an image with resolution approaching film quality. The digital images from STS-42 were stored on a disk

Simulation of the effects of sub-breakdown electric fields on the chemical kinetics in nonpremixed counterflow methane/air flames

NASA Astrophysics Data System (ADS)

Belhi, Memdouh; Im, Hong; Computational Reacting Flows Laboratory, Clean Combustion Research Center Team

2017-11-01

The effects of an electric field on the combustion kinetics in nonpremixed counterflow methane/air flames were investigated via one-dimensional numerical simulations. A classical fluid model coupling Poison's equation with transport equations for combustion species and electric field-induced particles was used. A methane-air reaction mechanism accounting for the natural ionization in flames was combined with a set of reactions that describe the formation of active particles induced by the electric field. Kinetic parameters for electron-impact reactions and transport coefficients of electrons were modeled as functions of reduced electric field via solutions to the Boltzmann kinetic equation using the BOLSIG code. Mobility of ions was computed based on the (n,6,4) and coulomb interaction potentials, while the diffusion coefficient was approximated from the mobility using Einstein relation. Contributions of electron dissociation, excitation and ionization processes were characterized quantitatively. An analysis to identify the plasma regime where the electric field can alter the combustion kinetic was proposed.

Water-chromophore electron transfer determines the photochemistry of cytosine and cytidine.

PubMed

Szabla, Rafał; Kruse, Holger; Šponer, Jiří; Góra, Robert W

2017-07-21

Many of the UV-induced phenomena observed experimentally for aqueous cytidine were lacking the mechanistic interpretation for decades. These processes include the substantial population of the puzzling long-lived dark state, photohydration, cytidine to uridine conversion and oxazolidinone formation. Here, we present quantum-chemical simulations of excited-state spectra and potential energy surfaces of N1-methylcytosine clustered with two water molecules using the second-order approximate coupled cluster (CC2), complete active space with second-order perturbation theory (CASPT2), and multireference configuration interaction with single and double excitation (MR-CISD) methods. We argue that the assignment of the long-lived dark state to a singlet nπ* excitation involving water-chromophore electron transfer might serve as an explanation for the numerous experimental observations. While our simulated spectra for the state are in excellent agreement with experimentally acquired data, the electron-driven proton transfer process occurring on the surface may initiate the subsequent damage in the vibrationally hot ground state of the chromophore.

Detection efficiency calculation for photons, electrons and positrons in a well detector. Part I: Analytical model

NASA Astrophysics Data System (ADS)

Pommé, S.

2009-06-01

An analytical model is presented to calculate the total detection efficiency of a well-type radiation detector for photons, electrons and positrons emitted from a radioactive source at an arbitrary position inside the well. The model is well suited to treat a typical set-up with a point source or cylindrical source and vial inside a NaI well detector, with or without lead shield surrounding it. It allows for fast absolute or relative total efficiency calibrations for a wide variety of geometrical configurations and also provides accurate input for the calculation of coincidence summing effects. Depending on its accuracy, it may even be applied in 4π-γ counting, a primary standardisation method for activity. Besides an accurate account of photon interactions, precautions are taken to simulate the special case of 511 keV annihilation quanta and to include realistic approximations for the range of (conversion) electrons and β -- and β +-particles.

Biological reduction of uranium coupled with oxidation of ammonium by Acidimicrobiaceae bacterium A6 under iron reducing conditions.

PubMed

Gilson, Emily R; Huang, Shan; Jaffé, Peter R

2015-11-01

This study investigated the possibility of links between the biological immobilization of uranium (U) and ammonium oxidation under iron (Fe) reducing conditions. The recently-identified Acidimicrobiaceae bacterium A6 (ATCC, PTA-122488) derives energy from ammonium oxidation coupled with Fe reduction. This bacterium has been found in various soil and wetland environments, including U-contaminated wetland sediments. Incubations of Acidimicrobiaceae bacteria A6 with nontronite, an Fe(III)-rich clay, and approximately 10 µM U indicate that these bacteria can use U(VI) in addition to Fe(III) as an electron acceptor in the presence of ammonium. Measurements of Fe(II) production and ammonium oxidation support this interpretation. Concentrations of approximately 100 µM U were found to entirely inhibit Acidimicrobiaceae bacteria A6 activity. These results suggest that natural sites of active ammonium oxidation under Fe reducing conditions by Acidimicrobiaceae bacteria A6 could be hotspots of U immobilization by bioreduction. This is the first report of biological U reduction that is not coupled to carbon oxidation.

DAWN Mission Bus and Waveguide Venting Analysis Review

NASA Technical Reports Server (NTRS)

Cragg, Clinton H.; Kichak, Robert A.; Sutter, James K.; Holder, Donald; Jeng, Frank; Ruitberg, Arthur; Sank, Victor

2007-01-01

A concern was raised regarding the time after launch when the DAWN Mission Communications Subsystem, which contains a 100 Watt X-Band Traveling Wave Tube Amplifier (TWTA) with a high voltage ((approximately 7 Kilo Volt (KV)) Electronic Power Converter (EPC), will be powered on for the first post-launch downlink. This activation is planned to be approximately one hour after launch. Orbital Sciences (the DAWN Mission spacecraft contractor) typically requires a 24-hour wait period prior to high voltage initiation for Earth-orbiting Science and GEO spacecraft. The concern relates to the issue of corona and/or radio frequency (RF) breakdown of the TWTA ((high voltage direct current (DC) and RF)), and of the microwave components (high voltage RF) in the presence of partial atmospheric pressures or outgassing constituents. In particular, generally the diplexer and circulator are susceptible to RF breakdown in the corona region due to the presence of small physical gaps (( 2.5 millimeter (mm)) between conductors that carry an RF voltage. The NESC concurred the DAWN Mission communication system is safe for activation.

Block matrix based LU decomposition to analyze kinetic damping in active plasma resonance spectroscopy

NASA Astrophysics Data System (ADS)

Roehl, Jan Hendrik; Oberrath, Jens

2016-09-01

``Active plasma resonance spectroscopy'' (APRS) is a widely used diagnostic method to measure plasma parameter like electron density. Measurements with APRS probes in plasmas of a few Pa typically show a broadening of the spectrum due to kinetic effects. To analyze the broadening a general kinetic model in electrostatic approximation based on functional analytic methods has been presented [ 1 ] . One of the main results is, that the system response function Y(ω) is given in terms of the matrix elements of the resolvent of the dynamic operator evaluated for values on the imaginary axis. To determine the response function of a specific probe the resolvent has to be approximated by a huge matrix which is given by a banded block structure. Due to this structure a block based LU decomposition can be implemented. It leads to a solution of Y(ω) which is given only by products of matrices of the inner block size. This LU decomposition allows to analyze the influence of kinetic effects on the broadening and saves memory and calculation time. Gratitude is expressed to the internal funding of Leuphana University.

SEM and TEM study of the armed male terminal genitalia of the tapeworm Paraechinophallus japonicus (Cestoda: Bothriocephalidea).

PubMed

Levron, Céline; Poddubnaya, Larisa G; Kuchta, Roman; Freeman, Mark; Wang, Yan-Hai; Scholz, Tomás

2008-08-01

For the first time, the ultrastructure of the armed cirrus of an echinophallid cestode, Paraechinophallus japonicus (Yamaguti, 1934), has been studied with the use of scanning and transmission electron microscopy. Two sets of eversible copulatory organs (approximately 300 microm in length and approximately 130 microm in width) are present on the dorsal side of each segment near the lateral margin of the strobila. Except for the terminal portion, the cirrus is covered with large spines (up to 40 mircom long, measured from SEM photomicrographs) composed of 2 parts. The basal portion contains a lobed electron-dense outer region that gives way to a reticular meshwork of electron-dense material. The apical region of the spines, composed of a homogeneous, moderately electron-dense matrix, is slightly curved distally. Spines are covered with a cortical zone. Between the spines, the distal cytoplasm is covered with microvilli of about 1.2 microm in length. The wall of the cirrus sac, which is approximately 500 microm long and approximately 250 microm wide, is composed of 2 layers of muscles, i.e., an internal layer of circular muscles and external longitudinal muscles. Microvilli on the cirrus of P. japonicus are reported for the first time in the Cestoda, whereas the spines on the cirrus may represent a synapomorphy of bothriocephalidean cestodes of the Echinophallidae.

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Hohenstein, Edward G.; Parrish, Robert M.; Martínez, Todd J.

2012-07-01

Many approximations have been developed to help deal with the O(N4) growth of the electron repulsion integral (ERI) tensor, where N is the number of one-electron basis functions used to represent the electronic wavefunction. Of these, the density fitting (DF) approximation is currently the most widely used despite the fact that it is often incapable of altering the underlying scaling of computational effort with respect to molecular size. We present a method for exploiting sparsity in three-center overlap integrals through tensor decomposition to obtain a low-rank approximation to density fitting (tensor hypercontraction density fitting or THC-DF). This new approximation reduces the 4th-order ERI tensor to a product of five matrices, simultaneously reducing the storage requirement as well as increasing the flexibility to regroup terms and reduce scaling behavior. As an example, we demonstrate such a scaling reduction for second- and third-order perturbation theory (MP2 and MP3), showing that both can be carried out in O(N4) operations. This should be compared to the usual scaling behavior of O(N5) and O(N6) for MP2 and MP3, respectively. The THC-DF technique can also be applied to other methods in electronic structure theory, such as coupled-cluster and configuration interaction, promising significant gains in computational efficiency and storage reduction.

Algorithmic implementation of particle-particle ladder diagram approximation to study strongly-correlated metals and semiconductors

NASA Astrophysics Data System (ADS)

Prayogi, A.; Majidi, M. A.

2017-07-01

In condensed-matter physics, strongly-correlated systems refer to materials that exhibit variety of fascinating properties and ordered phases, depending on temperature, doping, and other factors. Such unique properties most notably arise due to strong electron-electron interactions, and in some cases due to interactions involving other quasiparticles as well. Electronic correlation effects are non-trivial that one may need a sufficiently accurate approximation technique with quite heavy computation, such as Quantum Monte-Carlo, in order to capture particular material properties arising from such effects. Meanwhile, less accurate techniques may come with lower numerical cost, but the ability to capture particular properties may highly depend on the choice of approximation. Among the many-body techniques derivable from Feynman diagrams, we aim to formulate algorithmic implementation of the Ladder Diagram approximation to capture the effects of electron-electron interactions. We wish to investigate how these correlation effects influence the temperature-dependent properties of strongly-correlated metals and semiconductors. As we are interested to study the temperature-dependent properties of the system, the Ladder diagram method needs to be applied in Matsubara frequency domain to obtain the self-consistent self-energy. However, at the end we would also need to compute the dynamical properties like density of states (DOS) and optical conductivity that are defined in the real frequency domain. For this purpose, we need to perform the analytic continuation procedure. At the end of this study, we will test the technique by observing the occurrence of metal-insulator transition in strongly-correlated metals, and renormalization of the band gap in strongly-correlated semiconductors.

Strong Field Theories beyond Dipole Approximations in Nonrelativistic Regimes

NASA Astrophysics Data System (ADS)

He, Pei-Lun; Lao, Di; He, Feng

2017-04-01

The exact nondipole Volkov solutions to the Schrödinger equation and Pauli equation are found, based on which a strong field theory beyond the dipole approximation is built for describing the nondipole effects in nonrelativistic laser driven electron dynamics. This theory is applied to investigate momentum partition laws for multiphoton and tunneling ionization and explicitly shows that the complex interplay of a laser field and Coulomb action may reverse the expected photoelectron momentum along the laser propagation direction. The magnetic-spin coupling does not bring observable effects on the photoelectron momentum distribution and can be neglected. Compared to the strong field approximation within the dipole approximation, this theory works in a much wider range of laser parameters and lays a solid foundation for describing nonrelativistic electron dynamics in both short wavelength and midinfrared regimes where nondipole effects are unavoidable.

Mechanisms of 200 MeV electron radiation in diamond crystal in the axial orientation

NASA Astrophysics Data System (ADS)

Ganenko, V. B.; Burdeinyi, D. D.; Truten', V. I.; Shul'ga, N. F.; Fissum, K.; Brudvik, J.; Hansen, K.; Isaksson, L.; Livingston, K.; Lundin, M.; Nilsson, B.; Schroder, B.

2018-06-01

The γ -radiation by electrons with the energy of ∼ 200 MeV in a 100 μ m-thick diamond crystal has been measured at the MAX-lab experimental facility, when the electrons are incident on the crystal along the < 100 > axis. In this case, the intensity of the -radiation with the energy ∼ 1-2 MeV is approximately 16 times higher than that in amorphous matter of the same thickness. Theoretical calculations based on the quasi-classical QED approximation are in good agreement with the experimental data. The analysis of the radiation mechanisms has shown that the main contribution to the radiation intensity resulted from electrons, moving in the above-barrier regime and at small angles to the crystal axis.

Short-range wakefields generated in the blowout regime of plasma-wakefield acceleration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stupakov, G.

In the past, calculation of wakefields generated by an electron bunch propagating in a plasma has been carried out in linear approximation, where the plasma perturbation can be assumed small and plasma equations of motion linearized. This approximation breaks down in the blowout regime where a high-density electron driver expels plasma electrons from its path and creates a cavity void of electrons in its wake. Here in this paper, we develop a technique that allows us to calculate short-range longitudinal and transverse wakes generated by a witness bunch being accelerated inside the cavity. Our results can be used for studiesmore » of the beam loading and the hosing instability of the witness bunch in plasma-wakefield and laser-wakefield acceleration.« less

Coupled-Sturmian and perturbative treatments of electron transfer and ionization in high-energy p-He+ collisions

NASA Astrophysics Data System (ADS)

Winter, Thomas G.; Alston, Steven G.

1992-02-01

Cross sections have been determined for electron transfer and ionization in collisions between protons and He+ ions at proton energies from several hundred kilo-electron-volts to 2 MeV. A coupled-Sturmian approach is taken, extending the work of Winter [Phys. Rev. A 35, 3799 (1987)] and Stodden et al. [Phys. Rev. A 41, 1281 (1990)] to high energies where perturbative approaches are expected to be valid. An explicit connection is made with the first-order Born approximation for ionization and the impulse version of the distorted, strong-potential Born approximation for electron transfer. The capture cross section is shown to be affected by the presence of target basis functions of positive energy near v2/2, corresponding to the Thomas mechanism.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Nanobelt formation of magnesium hydroxide sulfate hydrate via a soft chemistry process.

PubMed

Zhou, Zhengzhi; Sun, Qunhui; Hu, Zeshan; Deng, Yulin

2006-07-13

The nanobelt formation of magnesium hydroxide sulfate hydrate (MHSH) via a soft chemistry approach using carbonate salt and magnesium sulfate as reactants was successfully demonstrated. X-ray diffraction (XRD), energy dispersion X-ray spectra (EDS), selected area electron diffraction (SAED), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) analysis revealed that the MHSH nanobelts possessed a thin belt structure (approximately 50 nm in thickness) and a rectangular cross profile (approximately 200 nm in width). The MHSH nanobelts suffered decomposition under electron beam irradiation during TEM observation and formed MgO with the pristine nanobelt morphology preserved. The formation process of the MHSH nanobelts was studied by tracking the morphology of the MHSH nanobelts during the reaction. A possible chemical reaction mechanism is proposed.

Short-range wakefields generated in the blowout regime of plasma-wakefield acceleration

DOE PAGES

Stupakov, G.

2018-04-02

In the past, calculation of wakefields generated by an electron bunch propagating in a plasma has been carried out in linear approximation, where the plasma perturbation can be assumed small and plasma equations of motion linearized. This approximation breaks down in the blowout regime where a high-density electron driver expels plasma electrons from its path and creates a cavity void of electrons in its wake. Here in this paper, we develop a technique that allows us to calculate short-range longitudinal and transverse wakes generated by a witness bunch being accelerated inside the cavity. Our results can be used for studiesmore » of the beam loading and the hosing instability of the witness bunch in plasma-wakefield and laser-wakefield acceleration.« less

Predicting Electron Population Characteristics in 2-D Using Multispectral Ground-Based Imaging

NASA Astrophysics Data System (ADS)

Grubbs, Guy; Michell, Robert; Samara, Marilia; Hampton, Donald; Jahn, Jorg-Micha

2018-01-01

Ground-based imaging and in situ sounding rocket data are compared to electron transport modeling for an active inverted-V type auroral event. The Ground-to-Rocket Electrodynamics-Electrons Correlative Experiment (GREECE) mission successfully launched from Poker Flat, Alaska, on 3 March 2014 at 11:09:50 UT and reached an apogee of approximately 335 km over the aurora. Multiple ground-based electron-multiplying charge-coupled device (EMCCD) imagers were positioned at Venetie, Alaska, and aimed toward magnetic zenith. The imagers observed the intensity of different auroral emission lines (427.8, 557.7, and 844.6 nm) at the magnetic foot point of the rocket payload. Emission line intensity data are correlated with electron characteristics measured by the GREECE onboard electron spectrometer. A modified version of the GLobal airglOW (GLOW) model is used to estimate precipitating electron characteristics based on optical emissions. GLOW predicted the electron population characteristics with 20% error given the observed spectral intensities within 10° of magnetic zenith. Predictions are within 30% of the actual values within 20° of magnetic zenith for inverted-V-type aurora. Therefore, it is argued that this technique can be used, at least in certain types of aurora, such as the inverted-V type presented here, to derive 2-D maps of electron characteristics. These can then be used to further derive 2-D maps of ionospheric parameters as a function of time, based solely on multispectral optical imaging data.

Wiggler plane focusing in a linear free electron laser

DOEpatents

Scharlemann, E.T.

1985-11-21

This disclosure describes a free electron laser apparatus that provides a magnetic centering force to turn or focus a non-axial electron toward the longitudinal axis as desired. The focusing effect is provided by wiggler magnet pole faces that are approximately parabolically shaped.

Electron density studies of methyl cellobioside

USDA-ARS?s Scientific Manuscript database

Experimental X-ray diffraction crystallography determines the variations in electron density that result from the periodic array of atoms in a crystal. Normally, the positions and type of atom are determined from the electron density based on an approximation that the atoms are spherical. However, t...

Importance of σ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene.

PubMed

Zheng, Huihuo; Gan, Yu; Abbamonte, Peter; Wagner, Lucas K

2017-10-20

Electron correlation in graphene is unique because of the interplay between the Dirac cone dispersion of π electrons and long-range Coulomb interaction. Because of the zero density of states at Fermi level, the random phase approximation predicts no metallic screening at long distance and low energy, so one might expect that graphene should be a poorly screened system. However, empirically graphene is a weakly interacting semimetal, which leads to the question of how electron correlations take place in graphene at different length scales. We address this question by computing the equal time and dynamic structure factor S(q) and S(q,ω) of freestanding graphene using ab initio fixed-node diffusion Monte Carlo simulations and the random phase approximation. We find that the σ electrons contribute strongly to S(q,ω) for relevant experimental values of ω even at distances up to around 80 Å. These findings illustrate how the emergent physics from underlying Coulomb interactions results in the observed weakly correlated semimetal.

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

NASA Astrophysics Data System (ADS)

Kilcrease, D. P.; Brookes, S.

2013-12-01

The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. A simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert-Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. We also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.

Stopping power beyond the adiabatic approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caro, M.; Correa, A. A.; Artacho, E.

2017-06-01

Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived from the instantaneous electronic ground state. In a more detailed view, in which non-adiabatic effects are explicitly considered, electronic excitations alter the atomic bonding, which translates into changes in the interatomic forces. In this work, we use time dependent density functional theory and forces derived from the equations of Ehrenfest dynamics that depend instantaneously on themore » time-dependent electronic density. With them we analyze how the inter-ionic forces are affected by electronic excitations in a model of a Ni projectile interacting with a Ni target, a metallic system with strong electronic stopping and shallow core level states. We find that the electronic excitations induce substantial modifications to the inter-ionic forces, which translate into nuclear stopping power well above the adiabatic prediction. Particularly, we observe that most of the alteration of the adiabatic potential in early times comes from the ionization of the core levels of the target ions, not readily screened by the valence electrons.« less

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

NASA Astrophysics Data System (ADS)

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.

Single-particle properties of the Hubbard model in a novel three-pole approximation

NASA Astrophysics Data System (ADS)

Di Ciolo, Andrea; Avella, Adolfo

2018-05-01

We study the 2D Hubbard model using the Composite Operator Method within a novel three-pole approximation. Motivated by the long-standing experimental puzzle of the single-particle properties of the underdoped cuprates, we include in the operatorial basis, together with the usual Hubbard operators, a field describing the electronic transitions dressed by the nearest-neighbor spin fluctuations, which play a crucial role in the unconventional behavior of the Fermi surface and of the electronic dispersion. Then, we adopt this approximation to study the single-particle properties in the strong coupling regime and find an unexpected behavior of the van Hove singularity that can be seen as a precursor of a pseudogap regime.

Fully kinetic simulations of collisionless, mesothermal plasma emission: Macroscopic plume structure and microscopic electron characteristics

NASA Astrophysics Data System (ADS)

Hu, Yuan; Wang, Joseph

2017-03-01

This paper presents a fully kinetic particle particle-in-cell simulation study on the emission of a collisionless plasma plume consisting of cold beam ions and thermal electrons. Results are presented for both the two-dimensional macroscopic plume structure and the microscopic electron kinetic characteristics. We find that the macroscopic plume structure exhibits several distinctive regions, including an undisturbed core region, an electron cooling expansion region, and an electron isothermal expansion region. The properties of each region are determined by microscopic electron kinetic characteristics. The division between the undisturbed region and the cooling expansion region approximately matches the Mach line generated at the edge of the emission surface, and that between the cooling expansion region and the isothermal expansion region approximately matches the potential well established in the beam. The interactions between electrons and the potential well lead to a new, near-equilibrium state different from the initial distribution for the electrons in the isothermal expansion region. The electron kinetic characteristics in the plume are also very anisotropic. As the electron expansion process is mostly non-equilibrium and anisotropic, the commonly used assumption that the electrons in a collisionless, mesothermal plasma plume may be treated as a single equilibrium fluid in general is not valid.

Open porous BiVO{sub 4} nanomaterials: Electronspinning fabrication and enhanced visible light photocatalytic activity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Mengyan; Xi, Xin; Gong, Cairong, E-mail: gcr@tju.edu.cn

2016-02-15

Highlights: • BiVO{sub 4} nanofibers were successfully fabricated by electrospinning method. • PVP was used to adjust the viscosity and increase spinnability of the electrospinning sol. • BiVO{sub 4} nanofibers were used for the degradation of MB. • Compared to the submicron sized BiVO4, BiVO{sub 4} nanofibers show superior photocatalytic activity. - Abstract: Witnessed by X-ray powder diffraction (XRD), Raman, scanning electron microscopy (SEM) and transmission electron microscopy (TEM) studies, BiVO{sub 4} nanofibers and porous nanostructures were successfully fabricated by electrospinning method using NH{sub 4}VO{sub 3} and Bi(NO{sub 3}){sub 3} as starting materials. Polyvinylpyrrolidinone (PVP) was used to tune themore » viscosity and spinnability of the electrospinning sol. The slow decomposition and combustion of PVP matrix prevented rapid crystal growth of BiVO{sub 4} nanostructures leading to considerably small crystallite size (approximately 19.1–28.3 nm) with less surface defects after two hours calcination at varying temperatures. This paid great tributes to the superior visible light photocatalytic activity when compared to the submicron sized BiVO{sub 4} prepared in the absence of PVP.« less

Excitation energies from range-separated time-dependent density and density matrix functional theory.

PubMed

Pernal, Katarzyna

2012-05-14

Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other excitations is in general much better than that offered by TD-DFT-LDA or TD-DMFT-BB approximations if the range-separation parameter is properly chosen. The latter remains an open problem.

Charge transport in metal oxides: A theoretical study of hematite α-Fe2O3

NASA Astrophysics Data System (ADS)

Iordanova, N.; Dupuis, M.; Rosso, K. M.

2005-04-01

Transport of conduction electrons and holes through the lattice of α-Fe2O3 (hematite) is modeled as a valence alternation of iron cations using ab initio electronic structure calculations and electron transfer theory. Experimental studies have shown that the conductivity along the (001) basal plane is four orders of magnitude larger than the conductivity along the [001] direction. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e., the reorganization energy and the electronic coupling matrix element that enter Marcus' theory. The calculation of the electronic coupling followed the generalized Mulliken-Hush approach using the complete active space self-consistent field method. Our findings demonstrate an approximately three orders of magnitude anisotropy in both electron and hole mobility between directions perpendicular and parallel to the c axis, in good accord with experimental data. The anisotropy arises from the slowness of both electron and hole mobilities across basal oxygen planes relative to that within iron bilayers between basal oxygen planes. Interestingly, for elementary reaction steps along either of the directions considered, there is only less than one order of magnitude difference in mobility between electrons and holes, in contrast to accepted classical arguments. Our findings indicate that the most important quantity underlying mobility differences is the electronic coupling, albeit the reorganization energy contributes as well. The large values computed for the electronic coupling suggest that charge transport reactions in hematite are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron spin coupling within the Fe-Fe donor-acceptor pair, while the reorganization energy is essentially independent of the electron spin coupling.

Studies of electromagnetic ion cyclotron waves using AMPTE/CCE and Dynamics Explorer

NASA Technical Reports Server (NTRS)

Erlandson, Robert E.

1993-01-01

The principal activity during the past six months has involved the analysis of ion cyclotron waves recorded from DE-2 using the magnetic field experiment and electric field experiment. The results of this study have been published in the Geophysical Research Letters (GRL). The primary finding of this paper is that ion cyclotron waves were found to heat electrons, as observed in the DE-2 Langmuir probe data, through a Landau damping process. A second activity, which was started during the last six months, involves the study of large amplitude approximately one Hz electric and magnetic field oscillations recorded in the nightside auroral zone at substorm onset. Work is under way to determine the properties of these waves and investigate any association these waves may have with the substorm initiation process. A third activity under way involves a comprehensive study of ion cyclotron waves recorded at ionospheric altitudes by DE-2. This study will be an extension of the work reported in the GRL paper and will involve a larger sampling of wave events. This paper will focus on wave properties at ionospheric altitudes. A fourth activity involves a more in-depth analysis of the acceleration mechanisms and the resulting electron distributions based on the observations presented in the GRL paper.

Electrodeposition of Nickel Nanoparticles for the Alkaline Hydrogen Evolution Reaction: Correlating Electrocatalytic Behavior and Chemical Composition.

PubMed

Tao, Shasha; Yang, Florent; Schuch, Jona; Jaegermann, Wolfram; Kaiser, Bernhard

2018-03-09

Ni nanoparticles (NPs) consisting of Ni, NiO, and Ni(OH) 2 were formed on Ti substrates by electrodeposition as electrocatalysts for the hydrogen evolution reaction (HER) in alkaline solution. Additionally, the deposition parameters including the potential range and the scan rate were varied, and the resulting NPs were investigated by scanning electron microscopy and X-ray photoelectron spectroscopy. The chemical composition of the NPs changed upon using different conditions, and it was found that the catalytic activity increased with an increase in the amount of NiO. From these data, optimized NPs were synthesized; the best sample showed an onset potential of approximately 0 V and an overpotential of 197 mV at a cathodic current density of 10 mA cm -2 as well as a small Tafel slope of 88 mV dec -1 in 1 m KOH, values that are comparable to those of Pt foil. These NPs consist of approximately 25 % Ni and Ni(OH) 2 each, as well as approximately 50 % NiO. This implies that to obtain a successful HER electrocatalyst, active sites with differing compositions have to be close to each other to promote the different reaction steps. Long-time measurements (30 h) showed almost complete transformation of the highly active catalyst compound consisting of Ni 0 , NiO, and Ni(OH) 2 into the less active Ni(OH) 2 phase. Nevertheless, the here-employed electrodeposition of nonprecious metal/metal-oxide combination compounds represents a promising alternative to Pt-based electrocatalysts for water reduction to hydrogen. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nitrogen-doped carbon dots originating from unripe peach for fluorescent bioimaging and electrocatalytic oxygen reduction reaction.

PubMed

Atchudan, Raji; Edison, Thomas Nesakumar Jebakumar Immanuel; Lee, Yong Rok

2016-11-15

This paper reports the robust hydrothermal synthesis of nitrogen doped carbon dots (N-CDs) using the unripe fruit of Prunus persica (peach) as the carbon precursor and aqueous ammonia as the nitrogen source. The optical properties of synthesized N-CDs were characterized by ultraviolet visible (UV-Vis) and fluorescence spectroscopy techniques. The synthesized N-CDs were emitted blue light when excitated with a portable UV lamp. The materials with the optical properties were characterized further by high resolution transmission electron microscope (HRTEM), X-ray diffraction (XRD), Raman, Fourier transform infrared (FT-IR) and X-ray photoelectron spectroscopy (XPS). The mean size of the N-CDs was approximately 8nm, as calculated from the HRTEM image. The d-spacing of N-CDs, calculated using Bragg law, was approximately 0.21nm, which was consistent with the interlayer distance calculated from the HRTEM image. FT-IR spectroscopy and XPS revealed the presence of the phytoconstituents functionalities of peach fruit over the N-CDs surface and a high level of nitrogen doping on carbon dots (CDs) was confirmed by XPS studies. These results suggest that the unripe fruit extract of peach is an ideal candidate for the preparation of N-CDs. The resulting N-CDs showed excellent optical properties in water. The synthesized N-CDs exhibited a high fluorescence quantum yield and low cytotoxicity, and can be used as fluorescence imaging probes. In addition, the N-CDs were catalytically activite towards the oxygen reduction reaction (ORR). The N-CDs exhibited good catalytic activity in an alkaline medium (0.1M KOH) with a remarkable ORR of approximately 0.72V vs reversible hydrogen electrode (RHE), and O2 reduction follows mainly a 2 electron pathway by being reduced to hydrogen peroxide. The 2-electron reduction pathway is used in industry for H2O2 production. Copyright © 2016 Elsevier Inc. All rights reserved.

Particle-hole symmetry in many-body theories of electron correlation

NASA Astrophysics Data System (ADS)

Kats, Daniel; Usvyat, Denis; Manby, Frederick R.

2018-06-01

Second-quantised creation and annihilation operators for fermionic particles anticommute, but the same is true for the creation and annihilation operators for holes. This introduces a symmetry into the quantum theory of fermions that is absent for bosons. In ab initio electronic structure theory, it is common to classify methods by the number of electrons for which the method returns exact results: for example Hartree-Fock theory is exact for one-electron systems, whereas coupled-cluster theory with single and double excitations is exact for two-electron systems. Here, we discuss the generalisation: methods based on approximate wavefunctions that are exact for n-particle systems are also exact for n-hole systems. Novel electron correlation methods that attempt to improve on the coupled-cluster framework sometimes retain this property, and sometimes lose it. Here, we argue for retaining particle-hole symmetry as a desirable design criterion of approximate electron correlation methods. Dispensing with it might lead to loss of n-representability of density matrices, and this in turn can lead to spurious long-range behaviour in the correlation energy.

Decoherence and lead-induced interdot coupling in nonequilibrium electron transport through interacting quantum dots: A hierarchical quantum master equation approach

NASA Astrophysics Data System (ADS)

Härtle, R.; Cohen, G.; Reichman, D. R.; Millis, A. J.

2013-12-01

The interplay between interference effects and electron-electron interactions in electron transport through an interacting double quantum dot system is investigated using a hierarchical quantum master equation approach which becomes exact if carried to infinite order and converges well if the temperature is not too low. Decoherence due to electron-electron interactions is found to give rise to pronounced negative differential resistance, enhanced broadening of structures in current-voltage characteristics, and an inversion of the electronic population. Dependence on gate voltage is shown to be a useful method of distinguishing decoherence-induced phenomena from effects induced by other mechanisms such as the presence of a blocking state. Comparison of results obtained by the hierarchical quantum master equation approach to those obtained from the Born-Markov approximation to the Nakajima-Zwanzig equation and from the noncrossing approximation to the nonequilibrium Green's function reveals the importance of an interdot coupling that originates from the energy dependence of the conduction bands in the leads and the need for a systematic perturbative expansion.

Ionic structures and transport properties of hot dense W and U plasmas

NASA Astrophysics Data System (ADS)

Hou, Yong; Yuan, Jianmin

2016-10-01

We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

NASA Astrophysics Data System (ADS)

Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

2005-01-01

The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1-103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code calculates differential cross sections, total cross sections and transport cross sections for single elastic scattering of electrons and positrons by neutral atoms, positive ions and randomly oriented molecules. For projectiles with kinetic energies less than about 5 MeV, the programs can also compute scattering amplitudes and spin polarization functions. Method of solution: The effective interaction between the projectile and a target atom is represented by a local central potential that can optionally include an imaginary (absorptive) part to account approximately for the coupling with inelastic channels. For projectiles with kinetic energy less that about 5 MeV, the code performs a conventional relativistic Dirac partial-wave analysis. For higher kinetic energies, where the convergence of the partial-wave series is too slow, approximate factorization methods are used. Restrictions on the complexity of the program: The calculations are based on the static-field approximation. The optional correlation-polarization and inelastic absorption corrections are obtained from approximate, semiempirical models. Calculations for molecules are based on a single-scattering independent-atom approximation. To ensure accuracy of the results for scattering by ions, the electron density of the ion must be supplied by the user. Typical running time: on a 2.8 GHz Pentium 4, the calculation of elastic scattering by atoms and ions takes between a few seconds and about two minutes, depending on the atomic number of the target, the adopted potential model and the kinetic energy of the projectile. Unusual features of the program: The program calculates elastic cross sections for electrons and positrons with kinetic energies in a wide range, from a few tens of eV up to about 1 GeV. Calculations can be performed for neutral atoms of all elements, from hydrogen to lawrencium ( Z=1-103), ions and simple molecules. Commercial products are identified to specify the calculational procedures. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, the University of Barcelona or the Polish Academy of Sciences, nor does it imply that the products are necessarily the best available for the purpose.

The relationship between diffuse auroral and plasma sheet electron distributions near local midnight

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schumaker, T.L.; Gussenhoven, M.S.; Hardy, D.A.

1989-08-01

A study of the relationship between diffuse auroral and plasma sheet electron distributions in the energy range from 50 eV to 20 keV in the midnight region was conducted using data from the P78-1 and SCATHA satellites. From 1 1/2 years of data, 14 events were found where the polar-orbiting P78-1 satellite and the near-geosynchronous SCATHA satellite were approximately on the same magnetic field line simultaneously, with SCATHA in the plasma sheet and P78-1 in the diffuse auroral region. For all cases the spectra from the two satellites are in good quantitative agreement. For 13 of the 14 events themore » pitch angle distribution measured at P78-1 was isotropic for angles mapping into the loss cone at the SCATHA orbit. For one event the P78-1 electron flux decreased with pitch angle toward the field line direction. At SCATHA the distributions outside the loss cone were most commonly butterfly or pancake, although distributions peaked toward the field line were sometimes observed at energies below 1 keV. Electron distributions, as measured where there is isotropy within the loss cone but anisotropy outside the loss cone, are inconsistent with current theories for the scattering of cone for the distribution measured at SCATHA, the electron precipitation lifetimes were calculated for the 14 events. Because the distributions are anisotropic at pitch angles away from the loss cone, the calculated lifetimes significantly exceed the lifetimes in the limit when the flu is isotropic at all pitch angles. The computed precipitation lifetimes are found to be weakly dependent on magnetic activity. The average lifetimes exceed those for the case of isotropy at all pitch angles by a factor between 2 and 3 for {ital Kp}{le}2 and approximately 1.5 for {ital Kp}{gt}2. {copyright} American Geophysical Union 1989« less

Infinite-order sudden approximation for collisions involving molecules in Pi electronic states: a new derivation and calculations of rotationally inelastic cross sections for NO(x superscript 2 Pi) + He and Ar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Corey, G.C.; Alexander, M.H.

1986-11-15

A new derivation is presented of the infinite order sudden (IOS) approximation for rotationally inelastic collisions of a diatomic molecule in a Pi electronic state with a closed shell atom. This derivation clearly demonstrates the connection between the two sudden S functions for scattering off the adiabatic potential surface of A' and A symmetry, which would arise from an ab initio calculation on an atom + Pi-state molecule system, and the S matrix elements in diabatic basis, which are required in the quantum treatment of the collision dynamics. Coupled states and IOS calculations were carried out for collisions of NImore » X 2 Pi with helium and argon, based on a electron gas potential surface at total energies of 63, 150, and 300 meV. The IOS approximation is not reliable for collisions of NO with Ar, even at the highest collision energy considered here. However, for collisions with He at 150 and 300 meV, the IOS approximation is nearly quantitative for transitions both within and between the Omega = 1/2 and Omega = 3/2 manifolds.« less

Impact-parameter dependence of the energy loss of fast molecular clusters in hydrogen

NASA Astrophysics Data System (ADS)

Fadanelli, R. C.; Grande, P. L.; Schiwietz, G.

2008-03-01

The electronic energy loss of molecular clusters as a function of impact parameter is far less understood than atomic energy losses. For instance, there are no analytical expressions for the energy loss as a function of impact parameter for cluster ions. In this work, we describe two procedures to evaluate the combined energy loss of molecules: Ab initio calculations within the semiclassical approximation and the coupled-channels method using atomic orbitals; and simplified models for the electronic cluster energy loss as a function of the impact parameter, namely the molecular perturbative convolution approximation (MPCA, an extension of the corresponding atomic model PCA) and the molecular unitary convolution approximation (MUCA, a molecular extension of the previous unitary convolution approximation UCA). In this work, an improved ansatz for MPCA is proposed, extending its validity for very compact clusters. For the simplified models, the physical inputs are the oscillators strengths of the target atoms and the target-electron density. The results from these models applied to an atomic hydrogen target yield remarkable agreement with their corresponding ab initio counterparts for different angles between cluster axis and velocity direction at specific energies of 150 and 300 keV/u.

EUV observations of quiescent prominences from Skylab

NASA Technical Reports Server (NTRS)

Moe, O. K.; Cook, J. W.; Mango, S. A.

1979-01-01

Measurements of line intensities and line widths for three quiescent prominences observed with Naval Research Laboratory slit spectrograph on ATM/Skylab are reported. The wavelengths of the observed lines cover the range 1175 A to 1960 A. The measured intensities have been calibrated to within approximately a factor 2 and are average intensities over a 2 arcsec by 60 arcsec slit. Nonthermal velocities from the measured line widths are derived. The nonthermal velocity is found to increase with temperature in the prominence transition zone. Electron densities and pressures are derived from density sensitive line ratios. Electron pressures for two of the prominences are found to lie in the range 0.04-0.08 dyn/sq cm, while values for the third and most intense and active of the three prominences are in the range 0.07-0.22 dyn/sq cm.

Tunneling exit characteristics from classical backpropagation of an ionized electron wave packet

NASA Astrophysics Data System (ADS)

Ni, Hongcheng; Saalmann, Ulf; Rost, Jan-Michael

2018-01-01

We investigate tunneling ionization of a single active electron with a strong and short laser pulse, circularly polarized. With the recently proposed backpropagation method, we can compare different criteria for the tunnel exit as well as popular approximations in strong-field physics on the same footing. Thereby, we trace back discrepancies in the literature regarding the tunneling time to inconsistent tunneling exit criteria. The main source of error is the use of a static ionization potential, which is, however, time dependent for a short laser pulse. A vanishing velocity in the instantaneous field direction as tunneling exit criterion offers a consistent alternative, since it does not require the knowledge of the instantaneous binding energy. Finally, we propose a mapping technique that links observables from attoclock experiments to the intrinsic tunneling exit time.

Thermally Driven One-Fluid Electron-Proton Solar Wind: Eight-Moment Approximation

NASA Astrophysics Data System (ADS)

Olsen, Espen Lyngdal; Leer, Egil

1996-05-01

In an effort to improve the "classical" solar wind model, we study an eight-moment approximation hydrodynamic solar wind model, in which the full conservation equation for the heat conductive flux is solved together with the conservation equations for mass, momentum, and energy. We consider two different cases: In one model the energy flux needed to drive the solar wind is supplied as heat flux from a hot coronal base, where both the density and temperature are specified. In the other model, the corona is heated. In that model, the coronal base density and temperature are also specified, but the temperature increases outward from the coronal base due to a specified energy flux that is dissipated in the corona. The eight-moment approximation solutions are compared with the results from a "classical" solar wind model in which the collision-dominated gas expression for the heat conductive flux is used. It is shown that the "classical" expression for the heat conductive flux is generally not valid in the solar wind. In collisionless regions of the flow, the eight-moment approximation gives a larger thermalization of the heat conductive flux than the models using the collision-dominated gas approximation for the heat flux, but the heat flux is still larger than the "saturation heat flux." This leads to a breakdown of the electron distribution function, which turns negative in the collisionless region of the flow. By increasing the interaction between the electrons, the heat flux is reduced, and a reasonable shape is obtained on the distribution function. By solving the full set of equations consistent with the eight-moment distribution function for the electrons, we are thus able to draw inferences about the validity of the eight-moment description of the solar wind as well as the validity of the very commonly used collision-dominated gas approximation for the heat conductive flux in the solar wind.

Whistler turbulence heating of electrons and ions: Three-dimensional particle-in-cell simuations

DOE PAGES

Gary, S. Peter; Hughes, R. Scott; Wang, Joseph

2016-01-14

In this study, the decay of whistler turbulence in a collisionless, homogeneous, magnetized plasma is studied using three-dimensional particle-in-cell simulations. The simulations are initialized with a narrowband, relatively isotropic distribution of long wavelength whistler modes. A first ensemble of simulations at electron betamore » $${\\beta }_{{\\rm{e}}}$$ = 0.25 and ion-to-electron mass ratio $${m}_{{\\rm{i}}}$$/$${m}_{{\\rm{e}}}$$ = 400 is carried out on a domain cube of dimension $$L{\\omega }_{\\mathrm{pi}}$$/c = 5.12 where $${\\omega }_{\\mathrm{pi}}$$ is the ion plasma frequency. The simulations begin with a range of dimensionless fluctuating field energy densities, $${\\epsilon }_{{\\rm{o}}}$$, and follow the fluctuations as they cascade to broadband, anisotropic turbulence which dissipates at shorter wavelengths, heating both electrons and ions. The electron heating is stronger and preferentially parallel/antiparallel to the background magnetic field $${{\\boldsymbol{B}}}_{{\\rm{o}}};$$ the ion energy gain is weaker and is preferentially in directions perpendicular to $${{\\boldsymbol{B}}}_{{\\rm{o}}}$$. The important new results here are that, over 0.01 < $${\\epsilon }_{{\\rm{o}}}$$ < 0.25, the maximum rate of electron heating scales approximately as $${\\epsilon }_{{\\rm{o}}}$$, and the maximum rate of ion heating scales approximately as $${\\epsilon }_{{\\rm{o}}}^{1.5}$$. A second ensemble of simulations at $${\\epsilon }_{{\\rm{o}}}$$ = 0.10 and $${\\beta }_{{\\rm{e}}}$$ = 0.25 shows that, over 25 < $${m}_{{\\rm{i}}}$$/$${m}_{{\\rm{e}}}\\;$$< 1836, the ratio of the maximum ion heating rate to the maximum electron heating rate scales approximately as $${m}_{{\\rm{e}}}$$/$${m}_{{\\rm{i}}}$$.« less

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Säkkinen, Niko; Peng, Yang; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem

2015-12-21

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximationsmore » published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.« less

Recommendations for Establishing Policy for Electronic Prescribing in the State of Texas: Graduate Management Project

DTIC Science & Technology

2008-06-24

of electronic prescribing, but physicians hold concerns that electronic prescribing systems may produce a significant cost burden to their practices...edition number, etc. 14. ABSTRACT. A brief (approximately 200 words) factual summary of the most significant information. 15. SUBJECT TERMS. Key words...in favor of electronic prescribing, but physicians hold concerns that electronic prescribing systems may produce a significant cost burden to their

Binding of two-electron metastable states in semiconductor quantum dots under a magnetic field

NASA Astrophysics Data System (ADS)

Garagiola, Mariano; Pont, Federico M.; Osenda, Omar

2018-04-01

Applying a strong enough magnetic field results in the binding of few-electron resonant states. The mechanism was proposed many years ago but its verification in laboratory conditions is far more recent. In this work we study the binding of two-electron resonant states. The electrons are confined in a cylindrical quantum dot which is embedded in a semiconductor wire. The geometry considered is similar to the one used in actual experimental setups. The low-energy two-electron spectrum is calculated numerically from an effective-mass approximation Hamiltonian modelling the system. Methods for binding threshold calculations in systems with one and two electrons are thoroughly studied; in particular, we use quantum information quantities to assess when the strong lateral confinement approximation can be used to obtain reliable low-energy spectra. For simplicity, only cases without bound states in the absence of an external field are considered. Under these conditions, the binding threshold for the one-electron case is given by the lowest Landau energy level. Moreover, the energy of the one-electron bounded resonance can be used to obtain the two-electron binding threshold. It is shown that for realistic values of the two-electron model parameters it is feasible to bind resonances with field strengths of a few tens of tesla.

Modulational instability of helicon waves in a magnetoactive semiconductor n-InSb

NASA Astrophysics Data System (ADS)

Salimullah, M.; Ferdous, T.

1984-03-01

In this paper the modulational instabilithy of a beam of high amplitude helicon wave in a magnetoactive piezoelectric semiconductor is studied. The nonlinear response of electrons in the semiconductor plasma has been found by following the fluid model of homogeneous plasmas. The low frequency nonlinearity has been taken through the ponderomotive force on electrons, whereas the nonlinearity in the scattered helicon waves arises through the nonlinear current densities of electrons. For typical plasma parameters in n-type indium antimonide and for a considerable power density (approximately 20 kW/sq cm) of the incident helicon beam, the growth rate of the modulational instability is quite high (approximately 10 to the 7th rad/s).

Eikonal approximation for proton-helium electron-capture processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kobayashi, K.; Toshima, N.; Ishihara, T.

1985-09-01

We calculate the capture cross sections for H/sup +/+He..-->..H+He/sup +/, treating the passive electron explicitly in a distorted-wave formalism based on the eikonal approximation. It is found that the shape of the differential cross sections is influenced considerably by the interaction between the passive electron and the incident proton, while the integrated cross sections are much less sensitive to that. The differential cross section at 293 keV agrees well with the experimental data except at extremely small scattering angles. The forward peak is reproduced well at higher energies. The integrated cross sections are in excellent agreement with experiments for themore » incident energy above 250 keV.« less

Effect of nonlocal electron kinetics on the characteristics of a dielectric barrier discharge in xenon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avtaeva, S. V.; Skornyakov, A. V.

2009-07-15

The established dynamics of a dielectric barrier discharge in xenon at a pressure of 400 Torr is simulated in the framework of a one-dimensional fluid model in the local and nonlocal field approximations. It is shown that taking into account the nonlocal character of the electric field does not qualitatively change physical processes in a dielectric barrier discharge, but significantly affects its quantitative characteristics. In particular, the sheath thickness decreases, plasma ionization intensifies, the spatiotemporal distribution of the mean electron energy changes, and the discharge radiation efficiency increases. Electron kinetics in a dielectric barrier discharge in xenon is analyzed usingmore » the nonlocal field approximation.« less

Electron scattering intensities and Patterson functions of Skyrmions

NASA Astrophysics Data System (ADS)

Karliner, M.; King, C.; Manton, N. S.

2016-06-01

The scattering of electrons off nuclei is one of the best methods of probing nuclear structure. In this paper we focus on electron scattering off nuclei with spin and isospin zero within the Skyrme model. We consider two distinct methods and simplify our calculations by use of the Born approximation. The first method is to calculate the form factor of the spherically averaged Skyrmion charge density; the second uses the Patterson function to calculate the scattering intensity off randomly oriented Skyrmions, and spherically averages at the end. We compare our findings with experimental scattering data. We also find approximate analytical formulae for the first zero and first stationary point of a form factor.

Polylactic acid (PLA)/Silver-NP/VitaminE bionanocomposite electrospun nanofibers with antibacterial and antioxidant activity

NASA Astrophysics Data System (ADS)

Munteanu, Bogdanel Silvestru; Aytac, Zeynep; Pricope, Gina M.; Uyar, Tamer; Vasile, Cornelia

2014-10-01

The antibacterial property of silver nanoparticles (Ag-NPs) and the antioxidant activity of Vitamin E have been combined by incorporation of these two active components within polylactic acid (PLA) nanofibers via electrospinning (PLA/Ag-NP/VitaminE nanofibers). The morphological and structural characterizations of PLA/Ag-NP/VitaminE nanofibers were performed by Scanning Electron Microscopy (SEM), Transmission Electron Microscopy and X-ray diffraction. The average fiber diameter was 140 ± 60 nm, and the size of the Ag-NP was 2.7 ± 1.5 nm. PLA/Ag-NP/VitaminE nanofibers inhibited growth of Escherichia coli, Listeria monocytogenes and Salmonella typhymurium up to 100 %. The amount of released Ag ions from the nanofibers immersed in aqueous solution was determined by Inductively Coupled Plasma Mass Spectrometry, and it has been observed that the release of Ag ions was kept approximately constant after 10 days of immersion. The antioxidant activity of PLA/Ag-NP/VitaminE nanofibers was evaluated according to DPPH (2,2-diphenyl-1-picrylhydrazyl) method and determined as 94 %. The results of the tests on fresh apple and apple juice indicated that the PLA/Ag/VitaminE nanofiber membrane actively reduced the polyphenol oxidase activity. The multifunctional electrospun PLA nanofibers incorporating Ag-NP and Vitamin E may be quite applicable in food packaging due to the extremely large surface area of nanofibers along with antibacterial and antioxidant activities. These materials could find application in food industry as a potential preservative packaging for fruits and juices.

Inactivation of brain mitochondrial Lon protease by peroxynitrite precedes electron transport chain dysfunction.

PubMed

Stanyer, Lee; Jorgensen, Wenche; Hori, Osamu; Clark, John B; Heales, Simon J R

2008-09-01

The accumulation of oxidatively modified proteins has been shown to be a characteristic feature of many neurodegenerative disorders and its regulation requires efficient proteolytic processing. One component of the mitochondrial proteolytic system is Lon, an ATP-dependent protease that has been shown to degrade oxidatively modified aconitase in vitro and may thus play a role in defending against the accumulation of oxidized matrix proteins in mitochondria. Using an assay system that allowed us to distinguish between basal and ATP-stimulated Lon protease activity, we have shown in isolated non-synaptic rat brain mitochondria that Lon protease is highly susceptible to oxidative inactivation by peroxynitrite (ONOO(-)). This susceptibility was more pronounced with regard to ATP-stimulated activity, which was inhibited by 75% in the presence of a bolus addition of 1mM ONOO(-), whereas basal unstimulated activity was inhibited by 45%. Treatment of mitochondria with a range of peroxynitrite concentrations (10-1000 microM) revealed that a decline in Lon protease activity preceded electron transport chain (ETC) dysfunction (complex I, II-III and IV) and that ATP-stimulated activity was approximately fivefold more sensitive than basal Lon protease activity. Furthermore, supplementation of mitochondrial matrix extracts with reduced glutathione, following ONOO(-) exposure, resulted in partial restoration of basal and ATP-stimulated activity, thus suggesting possible redox regulation of this enzyme complex. Taken together these findings suggest that Lon protease may be particularly vulnerable to inactivation in conditions associated with GSH depletion and elevated oxidative stress.

Discovering the electronic circuit diagram of life: structural relationships among transition metal binding sites in oxidoreductases

PubMed Central

Kim, J. Dongun; Senn, Stefan; Harel, Arye; Jelen, Benjamin I.; Falkowski, Paul G.

2013-01-01

Oxidoreductases play a central role in catalysing enzymatic electron-transfer reactions across the tree of life. To first order, the equilibrium thermodynamic properties of these proteins are governed by protein folds associated with specific transition metals and ligands at the active site. A global analysis of holoenzyme structures and functions suggests that there are fewer than approximately 500 fundamental oxidoreductases, which can be further clustered into 35 unique groups. These catalysts evolved in prokaryotes early in the Earth's history and are largely responsible for the emergence of non-equilibrium biogeochemical cycles on the planet's surface. Although the evolutionary history of the amino acid sequences in the oxidoreductases is very difficult to reconstruct due to gene duplication and horizontal gene transfer, the evolution of the folds in the catalytic sites can potentially be used to infer the history of these enzymes. Using a novel, yet simple analysis of the secondary structures associated with the ligands in oxidoreductases, we developed a structural phylogeny of these enzymes. The results of this ‘composome’ analysis suggest an early split from a basal set of a small group of proteins dominated by loop structures into two families of oxidoreductases, one dominated by α-helices and the second by β-sheets. The structural evolutionary patterns in both clades trace redox gradients and increased hydrogen bond energy in the active sites. The overall pattern suggests that the evolution of the oxidoreductases led to decreased entropy in the transition metal folds over approximately 2.5 billion years, allowing the enzymes to use increasingly oxidized substrates with high specificity. PMID:23754810

A comparison of the reduced and approximate systems for the time dependent computation of the polar wind and multiconstituent stellar winds

NASA Technical Reports Server (NTRS)

Browning, G. L.; Holzer, T. E.

1992-01-01

The paper derives the 'reduced' system of equations commonly used to describe the time evolution of the polar wind and multiconstituent stellar winds from the equations for a multispecies plasma with known temperature profiles by assuming that the electron thermal speed approaches infinity. The reduced system is proved to have unbounded growth near the sonic point of the protons for many of the standard parameter cases. For the same parameter cases, the unmodified system exhibits growth in some of the Fourier modes, but this growth is bounded. An alternate system (the 'approximate' system) in which the electron thermal speed is slowed down is introduced. The approximate system retains the mathematical behavior of the unmodified system and can be shown to accurately describe the smooth solutions of the unmodified system. Other advantages of the approximate system over the reduced system are discussed.

Investigating the source of near-relativistic and relativistic electrons in Earth's inner radiation belt

DOE PAGES

Turner, Drew Lawson; O'Brien, T. P.; Fennell, J. F.; ...

2017-01-30

Using observations from NASA's Van Allen Probes, we study the role of sudden particle enhancements at low L shells (SPELLS) as a source of inner radiation belt electrons. SPELLS events are characterized by electron intensity enhancements of approximately an order of magnitude or more in less than 1 day at L < 3. During quiet and average geomagnetic conditions, the phase space density radial distributions for fixed first and second adiabatic invariants are peaked at 2 < L < 3 for electrons ranging in energy from ~50 keV to ~1 MeV, indicating that slow inward radial diffusion is not themore » dominant source of inner belt electrons under quiet/average conditions. During SPELLS events, the evolution of electron distributions reveals an enhancement of phase space density that can exceed 3 orders of magnitude in the slot region and continues into the inner radiation belt, which is evidence that these events are an important—and potentially dominant—source of inner belt electrons. Electron fluxes from September 2012 through February 2016 reveal that SPELLS occur frequently (~2.5/month at 200 keV), but the number of observed events decreases exponentially with increasing electron energy for ≥100 keV. After SPELLS events, the slot region reforms due to slow energy-dependent decay over several day time scales, consistent with losses due to interactions with plasmaspheric hiss. Altogether, these results indicate that the peaked phase space density distributions in the inner electron radiation belt result from an “on/off,” geomagnetic-activity-dependent source from higher radial distances.« less

Investigating the source of near-relativistic and relativistic electrons in Earth's inner radiation belt

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, Drew Lawson; O'Brien, T. P.; Fennell, J. F.

Using observations from NASA's Van Allen Probes, we study the role of sudden particle enhancements at low L shells (SPELLS) as a source of inner radiation belt electrons. SPELLS events are characterized by electron intensity enhancements of approximately an order of magnitude or more in less than 1 day at L < 3. During quiet and average geomagnetic conditions, the phase space density radial distributions for fixed first and second adiabatic invariants are peaked at 2 < L < 3 for electrons ranging in energy from ~50 keV to ~1 MeV, indicating that slow inward radial diffusion is not themore » dominant source of inner belt electrons under quiet/average conditions. During SPELLS events, the evolution of electron distributions reveals an enhancement of phase space density that can exceed 3 orders of magnitude in the slot region and continues into the inner radiation belt, which is evidence that these events are an important—and potentially dominant—source of inner belt electrons. Electron fluxes from September 2012 through February 2016 reveal that SPELLS occur frequently (~2.5/month at 200 keV), but the number of observed events decreases exponentially with increasing electron energy for ≥100 keV. After SPELLS events, the slot region reforms due to slow energy-dependent decay over several day time scales, consistent with losses due to interactions with plasmaspheric hiss. Altogether, these results indicate that the peaked phase space density distributions in the inner electron radiation belt result from an “on/off,” geomagnetic-activity-dependent source from higher radial distances.« less

Tumor cell death induced by the inhibition of mitochondrial electron transport: The effect of 3-hydroxybakuchiol

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jaña, Fabián; Faini, Francesca; Lapier, Michel

Changes in mitochondrial ATP synthesis can affect the function of tumor cells due to the dependence of the first step of glycolysis on mitochondrial ATP. The oxidative phosphorylation (OXPHOS) system is responsible for the synthesis of approximately 90% of the ATP in normal cells and up to 50% in most glycolytic cancers; therefore, inhibition of the electron transport chain (ETC) emerges as an attractive therapeutic target. We studied the effect of a lipophilic isoprenylated catechol, 3-hydroxybakuchiol (3-OHbk), a putative ETC inhibitor isolated from Psoralea glandulosa. 3-OHbk exerted cytotoxic and anti-proliferative effects on the TA3/Ha mouse mammary adenocarcinoma cell line andmore » induced a decrease in the mitochondrial transmembrane potential, the activation of caspase-3, the opening of the mitochondrial permeability transport pore (MPTP) and nuclear DNA fragmentation. Additionally, 3-OHbk inhibited oxygen consumption, an effect that was completely reversed by succinate (an electron donor for Complex II) and duroquinol (electron donor for Complex III), suggesting that 3-OHbk disrupted the electron flow at the level of Complex I. The inhibition of OXPHOS did not increase the level of reactive oxygen species (ROS) but caused a large decrease in the intracellular ATP level. ETC inhibitors have been shown to induce cell death through necrosis and apoptosis by increasing ROS generation. Nevertheless, we demonstrated that 3-OHbk inhibited the ETC and induced apoptosis through an interaction with Complex I. By delivering electrons directly to Complex III with duroquinol, cell death was almost completely abrogated. These results suggest that 3-OHbk has antitumor activity resulting from interactions with the ETC, a system that is already deficient in cancer cells. - Highlights: • We studied the anticancer activity of a natural compound, 3-OHbk, on TA3/Ha cells. • 3-OHbk inhibited mitochondrial electron flow by interacting with Complex I. • Complex I inhibition did not induce ROS generation. • 3-OHbk induced apoptosis in tumor cells with no effect on mammary epithelial cells. • Mitochondrial bioenergetics is implicated in anticancer action of 3-OHbk.« less

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.

PubMed

Casanova, David

2012-08-28

The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to show the possibility to use an excitation operator with any number of α-to-β electronic promotions.

Playing with Technology: Mother-Toddler Interaction Scores Lower during Play with Electronic Toys

ERIC Educational Resources Information Center

Wooldridge, Michaela B.; Shapka, Jennifer

2012-01-01

To investigate play with electronic toys (battery-operated or digital), 25 mother-toddler (16-24 months old) dyads were videotaped in their homes playing with sets of age-appropriate electronic and non-electronic toys for approximately 10 min each. Parent-child interactions were coded from recorded segments of both of the play conditions using the…

Characterization of local thermodynamic equilibrium in a laser-induced aluminum alloy plasma.

PubMed

Zhang, Yong; Zhao, Zhenyang; Xu, Tao; Niu, GuangHui; Liu, Ying; Duan, Yixiang

2016-04-01

The electron temperature was evaluated using the line-to-continuum ratio method, and whether the plasma was close to the local thermodynamic equilibrium (LTE) state was investigated in detail. The results showed that approximately 5 μs after the plasma formed, the changes in the electron and excitation temperatures, which were determined using a Boltzmann plot, overlapped in the 15% error range, which indicated that the LTE state was reached. The recombination of electrons and ions and the free electron expansion process led to the deviation from the LTE state. The plasma's expansion rate slowed over time, and when the expansion time was close to the ionization equilibrium time, the LTE state was almost reached. The McWhirter criterion was adopted to calculate the threshold electron density for different species, and the results showed that experimental electron density was greater than the threshold electron density, which meant that the LTE state may have existed. However, for the nonmetal element N, the threshold electron density was greater than the value experimental value approximately 0.8 μs after the plasma formed, which meant that LTE state did not exist for N.

Electron diffusion region during magnetopause reconnection with an intermediate guide field: Magnetospheric multiscale observations

NASA Astrophysics Data System (ADS)

Chen, L.-J.; Hesse, M.; Wang, S.; Gershman, D.; Ergun, R. E.; Burch, J.; Bessho, N.; Torbert, R. B.; Giles, B.; Webster, J.; Pollock, C.; Dorelli, J.; Moore, T.; Paterson, W.; Lavraud, B.; Strangeway, R.; Russell, C.; Khotyaintsev, Y.; Lindqvist, P.-A.; Avanov, L.

2017-05-01

An electron diffusion region (EDR) in magnetic reconnection with a guide magnetic field approximately 0.2 times the reconnecting component is encountered by the four Magnetospheric Multiscale spacecraft at the Earth's magnetopause. The distinct substructures in the EDR on both sides of the reconnecting current sheet are visualized with electron distribution functions that are 2 orders of magnitude higher cadence than ever achieved to enable the following new findings: (1) Motion of the demagnetized electrons plays an important role to sustain the reconnection current and contributes to the dissipation due to the nonideal electric field, (2) the finite guide field dominates over the Hall magnetic field in an electron-scale region in the exhaust and modifies the electron flow dynamics in the EDR, (3) the reconnection current is in part carried by inflowing field-aligned electrons in the magnetosphere part of the EDR, and (4) the reconnection electric field measured by multiple spacecraft is uniform over at least eight electron skin depths and corresponds to a reconnection rate of approximately 0.1. The observations establish the first look at the structure of the EDR under a weak but not negligible guide field.

Complete solution of electronic excitation and ionization in electron-hydrogen molecule scattering

DOE PAGES

Zammit, Mark C.; Savage, Jeremy S.; Fursa, Dmitry V.; ...

2016-06-08

The convergent close-coupling method has been used to solve the electron-hydrogen molecule scattering problem in the fixed-nuclei approximation. Excellent agreement with experiment is found for the grand total, elastic, electronic-excitation, and total ionization cross sections from the very low to the very high energies. This shows that for the electronic degrees of freedom the method provides a complete treatment of electron scattering on molecules as it does for atoms.

Electron-impact excitation heating rates in the atmosphere of Titan

NASA Astrophysics Data System (ADS)

Campbell, L.; Kato, H.; Brunger, M. J.; Bradshaw, M. D.

2010-09-01

A previous study of various heating rates in the atmosphere of Titan included electron-impact excitation of molecular nitrogen as one component. This work examines this component in more detail, using a statistical equilibrium calculation to avoid approximations made in the earlier work. The sensitivity of the results to different cross-section sets is investigated. It is found that using recent and more physical cross sections for vibrational excitation produces a significant increase in the heating rate. On the other hand, using more accurate cross sections for the electronic states had little apparent effect on the heating rates when used within the approximations made in the previous model. However, the inclusion of more transitions in this study produces a significant increase in the electronic state heating rates, as states that were originally neglected are now accounted for here.

Automated crystallographic ligand building using the medial axis transform of an electron-density isosurface.

PubMed

Aishima, Jun; Russel, Daniel S; Guibas, Leonidas J; Adams, Paul D; Brunger, Axel T

2005-10-01

Automatic fitting methods that build molecules into electron-density maps usually fail below 3.5 A resolution. As a first step towards addressing this problem, an algorithm has been developed using an approximation of the medial axis to simplify an electron-density isosurface. This approximation captures the central axis of the isosurface with a graph which is then matched against a graph of the molecular model. One of the first applications of the medial axis to X-ray crystallography is presented here. When applied to ligand fitting, the method performs at least as well as methods based on selecting peaks in electron-density maps. Generalization of the method to recognition of common features across multiple contour levels could lead to powerful automatic fitting methods that perform well even at low resolution.

Perturbation-theory analysis of ionization by a chirped few-cycle attosecond pulse

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pronin, E. A.; Starace, Anthony F.; Peng Liangyou

2011-07-15

The angular distribution of electrons ionized from an atom by a chirped few-cycle attosecond pulse is analyzed using perturbation theory (PT), keeping terms in the transition amplitude up to second order in the pulse electric field. The dependence of the asymmetry in the ionized electron distributions on both the chirp and the carrier-envelope phase (CEP) of the pulse are explained using a simple analytical formula that approximates the exact PT result. This approximate formula (in which the chirp dependence is explicit) reproduces reasonably well the chirp-dependent oscillations of the electron angular distribution asymmetries found numerically by Peng et al. [Phys.more » Rev. A 80, 013407 (2009)]. It can also be used to determine the chirp rate of the attosecond pulse from the measured electron angular distribution asymmetry.« less

Zeroth order regular approximation approach to electric dipole moment interactions of the electron.

PubMed

Gaul, Konstantin; Berger, Robert

2017-07-07

A quasi-relativistic two-component approach for an efficient calculation of P,T-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron

NASA Astrophysics Data System (ADS)

Gaul, Konstantin; Berger, Robert

2017-07-01

A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Gamma-Ray Flares from the Crab Nebula

NASA Astrophysics Data System (ADS)

Abdo, A. A.; Ackermann, M.; Ajello, M.; Allafort, A.; Baldini, L.; Ballet, J.; Barbiellini, G.; Bastieri, D.; Bechtol, K.; Bellazzini, R.; Berenji, B.; Blandford, R. D.; Bloom, E. D.; Bonamente, E.; Borgland, A. W.; Bouvier, A.; Brandt, T. J.; Bregeon, J.; Brez, A.; Brigida, M.; Bruel, P.; Buehler, R.; Buson, S.; Caliandro, G. A.; Cameron, R. A.; Cannon, A.; Caraveo, P. A.; Casandjian, J. M.; Çelik, Ö.; Charles, E.; Chekhtman, A.; Cheung, C. C.; Chiang, J.; Ciprini, S.; Claus, R.; Cohen-Tanugi, J.; Costamante, L.; Cutini, S.; D'Ammando, F.; Dermer, C. D.; de Angelis, A.; de Luca, A.; de Palma, F.; Digel, S. W.; do Couto e Silva, E.; Drell, P. S.; Drlica-Wagner, A.; Dubois, R.; Dumora, D.; Favuzzi, C.; Fegan, S. J.; Ferrara, E. C.; Focke, W. B.; Fortin, P.; Frailis, M.; Fukazawa, Y.; Funk, S.; Fusco, P.; Gargano, F.; Gasparrini, D.; Gehrels, N.; Germani, S.; Giglietto, N.; Giordano, F.; Giroletti, M.; Glanzman, T.; Godfrey, G.; Grenier, I. A.; Grondin, M.-H.; Grove, J. E.; Guiriec, S.; Hadasch, D.; Hanabata, Y.; Harding, A. K.; Hayashi, K.; Hayashida, M.; Hays, E.; Horan, D.; Itoh, R.; Jóhannesson, G.; Johnson, A. S.; Johnson, T. J.; Khangulyan, D.; Kamae, T.; Katagiri, H.; Kataoka, J.; Kerr, M.; Knödlseder, J.; Kuss, M.; Lande, J.; Latronico, L.; Lee, S.-H.; Lemoine-Goumard, M.; Longo, F.; Loparco, F.; Lubrano, P.; Madejski, G. M.; Makeev, A.; Marelli, M.; Mazziotta, M. N.; McEnery, J. E.; Michelson, P. F.; Mitthumsiri, W.; Mizuno, T.; Moiseev, A. A.; Monte, C.; Monzani, M. E.; Morselli, A.; Moskalenko, I. V.; Murgia, S.; Nakamori, T.; Naumann-Godo, M.; Nolan, P. L.; Norris, J. P.; Nuss, E.; Ohsugi, T.; Okumura, A.; Omodei, N.; Ormes, J. F.; Ozaki, M.; Paneque, D.; Parent, D.; Pelassa, V.; Pepe, M.; Pesce-Rollins, M.; Pierbattista, M.; Piron, F.; Porter, T. A.; Rainò, S.; Rando, R.; Ray, P. S.; Razzano, M.; Reimer, A.; Reimer, O.; Reposeur, T.; Ritz, S.; Romani, R. W.; Sadrozinski, H. F.-W.; Sanchez, D.; Parkinson, P. M. Saz; Scargle, J. D.; Schalk, T. L.; Sgrò, C.; Siskind, E. J.; Smith, P. D.; Spandre, G.; Spinelli, P.; Strickman, M. S.; Suson, D. J.; Takahashi, H.; Takahashi, T.; Tanaka, T.; Thayer, J. B.; Thompson, D. J.; Tibaldo, L.; Torres, D. F.; Tosti, G.; Tramacere, A.; Troja, E.; Uchiyama, Y.; Vandenbroucke, J.; Vasileiou, V.; Vianello, G.; Vitale, V.; Wang, P.; Wood, K. S.; Yang, Z.; Ziegler, M.

2011-02-01

A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega-electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta-electron-volt (1015 electron volts) electrons in a region smaller than 1.4 × 10-2 parsecs. These are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sato, Shunsuke A.; Taniguchi, Yasutaka; Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435

2015-12-14

We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functionalmore » which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.« less

Carbazole/triarylamine based polymers as a hole injection/transport layer in organic light emitting devices.

PubMed

Wang, Hui; Ryu, Jeong-Tak; Kwon, Younghwan

2012-05-01

This study examined the influence of the charge injection barriers on the performance of organic light emitting diodes (OLEDs) using polymers with a stepwise tuned ionization potential (I(p) approximately -5.01 - -5.29 eV) between the indium tin oxide (ITO) (phi approximately -4.8 eV) anode and tris(8-hydroxyquinolinato) aluminium (Alq3) (I(p) approximately -5.7 eV) layer. The energy levels of the polymers were tuned by structural modification. Double layer devices were fabricated with a configuration of ITO/polymer/Alq3/LiF/Al, where the polymers, Alq3, and LiF/Al were used as the hole injection/transport layer, emissive electron transport layer, and electron injection/cathode, respectively. Using the current density-voltage (J-V), luminescence-voltage (L-V) and efficiencies in these double layer devices, the device performance was evaluated in terms of the energy level alignments at the interfaces, such as the hole injection barriers (phi(h)(iTO/polymer) and phi(h)(polymer/Alq3)) from ITO through the polymers into the Alq3 layer, and the electron injection barrier (phi(e)(polymer/Alq3) or electron/exciton blocking barrier) at the polymer/Alq3 interface.

Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods

NASA Astrophysics Data System (ADS)

Schuster, Cosima; Gatti, Matteo; Rubio, Angel

2012-09-01

We investigate the electronic and magnetic properties of NiS2, which, by varying the chemical composition substituting S by Se atoms or applying pressure, can be driven across various electronic and magnetic phase transitions. By combining several theoretical methods, we highlight the different role played by the chalcogen dimers and the volume compression in determining the phase transitions, through variations of the chalcogen p bonding-antibonding gap, the crystal-field splitting and the broadening of the bandwidths. While the generalized gradient approximation (GGA) of density-functional theory fails to reproduce the insulating nature of NiS2, it describes well the magnetic boundaries of the phase diagram. The large GGA delocalization error is corrected to a large extent by the use of GGA + U, hybrid functionals or the self-consistent COHSEX + GW approximation. We also discuss the advantages and the shortcomings of the different approximations in the various regions of the phase diagram of this prototypical correlated compound.

Robust, easily shaped, and epoxy-free carbon-fiber-aluminum cathodes for generating high-current electron beams.

PubMed

Liu, Lie; Li, Limin; Wen, Jianchun; Wan, Hong

2009-02-01

This paper presents the construction of carbon-fiber-aluminum (CFA) cathode by squeezing casting and its applications for generating high-current electron beams to drive high-power microwave sources. The fabrication process avoided using epoxy, a volatile deteriorating the vacuum system. These cathodes had a higher hardness than conventional aluminum, facilitating machining. After surface treatment, carbon fibers became the dominator determining emission property. A multineedle CFA cathode was utilized in a triode virtual cathode oscillator (vircator), powered by a approximately 450 kV, approximately 400 ns pulse. It was found that 300-400 MW, approximately 250 ns microwave was radiated at a dominant frequency of 2.6 GHz. Further, this cathode can endure high-current-density emission without detectable degradation in performance as the pulse shot proceeded, showing the robust nature of carbon fibers as explosive emitters. Overall, this new class of cold cathodes offers a potential prospect of developing high-current electron beam sources.

Theory of dissociative tunneling ionization

NASA Astrophysics Data System (ADS)

Svensmark, Jens; Tolstikhin, Oleg I.; Madsen, Lars Bojer

2016-05-01

We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is found by using the Born-Oppenheimer (BO) approximation in conjunction with the reflection principle. These spectra are compared to exact non-BO ab initio spectra obtained through model calculations with a quantum mechanical treatment of both the electronic and nuclear degrees of freedom. In the regime where the BO approximation is applicable, imaging of the BO nuclear wave function is demonstrated to be possible through reverse use of the reflection principle, when accounting appropriately for the electronic ionization rate. A qualitative difference between the exact and BO wave functions in the asymptotic region of large electronic distances is shown. Additionally, the behavior of the wave function across the turning line is seen to be reminiscent of light refraction. For weak fields, where the BO approximation does not apply, the weak-field asymptotic theory describes the spectrum accurately.

Effect of Cobalt Particle Size on Acetone Steam Reforming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Junming; Zhang, He; Yu, Ning

2015-06-11

Carbon-supported cobalt nanoparticles with different particle sizes were synthesized and characterized by complementary characterization techniques such as X-ray diffraction, N-2 sorption, acetone temperature-programmed desorption, transmission electron microscopy, and CO chemisorption. Using acetone steam reforming reaction as a probe reaction, we revealed a volcano-shape curve of the intrinsic activity (turnover frequency of acetone) and the CO2 selectivity as a function of the cobalt particle size with the highest activity and selectivity observed at a particle size of approximately 12.8nm. Our results indicate that the overall performance of acetone steam reforming is related to a combination of particle-size-dependent acetone decomposition, water dissociation,more » and the oxidation state of the cobalt nanoparticles.« less

Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors.

PubMed

Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro; Akashi, Ryosuke; Nomura, Yusuke; Sano, Wataru

2017-07-01

Recent progress in the fully nonempirical calculation of the superconducting transition temperature (T c ) is reviewed. Especially, this study focuses on three representative light-element high-T c superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that T c is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction. For sulfur hydrides, it is essential to go beyond not only the static approximation for the screened Coulomb interaction, but also the constant density-of-states approximation for electrons, the harmonic approximation for phonons, and the Migdal approximation for the electron-phonon vertex, all of which have been employed in the standard ME calculation. It is also shown that the feedback effect in the self-consistent calculation of the self-energy and the zero point motion considerably affect the calculation of T c . For alkali-doped fullerides, the interplay between electron-phonon coupling and electron correlations becomes more nontrivial. It has been demonstrated that the combination of density functional theory and dynamical mean field theory with the ab initio downfolding scheme for electron-phonon coupled systems works successfully. This study not only reproduces the experimental phase diagram but also obtains a unified view of the high-T c superconductivity and the Mott-Hubbard transition in the fullerides. The results for these high-T c superconductors will provide a firm ground for future materials design of new superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

NASA Technical Reports Server (NTRS)

Li, Jianzhong; Ning, C. Z.; Biegel, Bryan A. (Technical Monitor)

2001-01-01

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Observation of Chorus Waves by the Van Allen Probes: Dependence on Solar Wind Parameters and Scale Size

NASA Technical Reports Server (NTRS)

Aryan, Homayon; Sibeck, David; Balikhin, Michael; Agapitov, Oleksiy; Kletzing, Craig

2016-01-01

Highly energetic electrons in the Earths Van Allen radiation belts can cause serious damage to spacecraft electronic systems and affect the atmospheric composition if they precipitate into the upper atmosphere. Whistler mode chorus waves have attracted significant attention in recent decades for their crucial role in the acceleration and loss of energetic electrons that ultimately change the dynamics of the radiation belts. The distribution of these waves in the inner magnetosphere is commonly presented as a function of geomagnetic activity. However, geomagnetic indices are nonspecific parameters that are compiled from imperfectly covered ground based measurements. The present study uses wave data from the two Van Allen Probes to present the distribution of lower band chorus waves not only as functions of single geomagnetic index and solar wind parameters but also as functions of combined parameters. Also the current study takes advantage of the unique equatorial orbit of the Van Allen Probes to estimate the average scale size of chorus wave packets, during close separations between the two spacecraft, as a function of radial distance, magnetic latitude, and geomagnetic activity, respectively. Results show that the average scale size of chorus wave packets is approximately 13002300 km. The results also show that the inclusion of combined parameters can provide better representation of the chorus wave distributions in the inner magnetosphere and therefore can further improve our knowledge of the acceleration and loss of radiation belt electrons.

Mechanistic antimicrobial approach of extracellularly synthesized silver nanoparticles against gram positive and gram negative bacteria.

PubMed

Tamboli, Dhawal P; Lee, Dae Sung

2013-09-15

The development of eco-friendly and reliable processes for the synthesis of nanoparticles has attracted considerable interest in nanotechnology. In this study, an extracellular enzyme system of a newly isolated microorganism, Exiguobacterium sp. KNU1, was used for the reduction of AgNO₃ solutions to silver nanoparticles (AgNPs). The extracellularly biosynthesized AgNPs were characterized by UV-vis spectroscopy, Fourier transform infra-red spectroscopy and transmission electron microscopy. The AgNPs were approximately 30 nm (range 5-50 nm) in size, well-dispersed and spherical. The AgNPs were evaluated for their antimicrobial effects on different gram negative and gram positive bacteria using the minimum inhibitory concentration method. Reasonable antimicrobial activity against Salmonella typhimurium, Pseudomonas aeruginosa, Escherichia coli and Staphylococcus aureus was observed. The morphological changes occurred in all the microorganisms tested. In particular, E. coli exhibited DNA fragmentation after being treated with the AgNPs. Finally, the mechanism for their bactericidal activity was proposed according to the results of scanning electron microscopy and single cell gel electrophoresis. Copyright © 2013 Elsevier B.V. All rights reserved.

Calibration and Characterization of the UNCB and Nab Detectors

NASA Astrophysics Data System (ADS)

Zeck, Bryan; UCNB Collaboration; Nab Collaboration

2017-09-01

The UCNB and Nab experiments are designed to produce precision measurements of the free neutron decay angular correlations B, a, and b. Measurements of B and a require a coincident detection of the proton and electron produced in neutron decay, while for b, which manifests as a subtle shift in the electron energy spectrum, energy resolution better than 3 keV is desired and excellent fidelity for energy reconstruction is required, including characterization of non-linearity to the 10-4 level. To this end, a thick segmented silicon detector with a 100 nm dead layer and a 100 cm active area has been extensively characterized at LANL. The thin dead layer allows protons accelerated to 30 keV to deposit energy above threshold in the active volume of the detector, and the paired amplifer chain, developed at LANL, has a risetime of approximately 40 ns. Comparison of simulation to experiment reveals a detector resolution better than σ = 2.5 keV. A complete characterization of the detector will be presented. This work has been supported by Grants from the US National Science Foundation and the Department of Energy.

Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goldstein, J.; Nguyen, D.C.; Sheffield, R.L.

1996-10-01

We present the results of theoretical and simulation studies of the design and performance of a new F type of FEL oscillator. This device, known by the acronym RAFEL for Regenerative Amplifier Free-Electron Laser, will be constructed in the space presently occupied by the AFEL (Advanced FEL) at Los Alamos, and will be driven by an upgraded (to higher average power) version of the present AFEL linac. In order to achieve a long-time-averaged optical output power of {approximately} 1 kW using an electron beam with an average power of {approximately} 20 kW, a rather high extraction efficiency {eta} {approximately} 5%more » is required. We have designed a 2-m-long undulator to attain this goal: the first meter is untapered and provides high gain while the second meter is linearly-tapered in magnetic field amplitude to provide high extraction efficiency in the standard K-M-R manner. Two-plane focusing and linear polarization of the undulator are assumed. Electron-beam properties from PARMEIA simulations of the AFEL accelerator were used in the design. A large saturated gain, {approximately} 500, requires a very small optical feedback to keep the device operating at steady-state. However, the large gain leads to distorted optical modes which require two- and three-dimensional simulations to adequately treat diffraction effects. This FEL will be driven by 17 MeV electrons and will operate in the 16 {mu}m spectral region.« less

Bioaccumulation of metals by lichens: Uptake of aqueous uranium by Peltigera membranacea as a function of time and pH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haas, J.R.; Bailey, E.H.; Purvis, O.W.

1998-11-01

Uranium sorption experiments were carried out at {approximately}25 C using natural samples of the lichen Peltigera membranacea. Thalli were incubated in solutions containing 100 ppm U for up to 24 h at pH values from 2 to 10. Equilibrium sorption was not observed at less than {approximately}6 h under any pH condition. U sorption was strongest in the pH range 4--5, with maximum sorption occurring at a pH of 4.5 and an incubation time of 24 h. Maximum U uptake by P. membranacea averaged {approximately}42,000 ppm, or {approximately}4.2 wt% U. This appears to represent the highest concentration of biosorbed U,more » relative to solution U activity, of any lichen reported to date. Investigation of post-experimental lichen tissues using electron probe microanalysis (EPM) reveals that U uptake is spatially heterogeneous within the lichen body, and that U attains very high local concentrations on scattered areas of the upper cortex. Energy dispersive spectroscopic (EDS) analysis reveals that strong U uptake correlates with P signal intensity, suggesting involvement of biomass-derived phosphate ligands or surface functional groups in the uptake process.« less

Electronic properties of excess Cr at Fe site in FeCr{sub 0.02}Se alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Sandeep, E-mail: sandeepk.iitb@gmail.com; Singh, Prabhakar P.

2015-06-24

We have studied the effect of substitution of transition-metal chromium (Cr) in excess on Fe sub-lattice in the electronic structure of iron-selenide alloys, FeCr{sub 0.02}Se. In our calculations, we used Korringa-Kohn-Rostoker coherent potential approximation method in the atomic sphere approximation (KKR-ASA-CPA). We obtained different band structure of this alloy with respect to the parent FeSe and this may be reason of changing their superconducting properties. We did unpolarized calculations for FeCr{sub 0.02}Se alloy in terms of density of states (DOS) and Fermi surfaces. The local density approximation (LDA) is used in terms of exchange correlation potential.

Polarity inversion of bioanode for biocathodic reduction of aromatic pollutants.

PubMed

Yun, Hui; Liang, Bin; Kong, De-Yong; Cheng, Hao-Yi; Li, Zhi-Ling; Gu, Ya-Bing; Yin, Hua-Qun; Wang, Ai-Jie

2017-06-05

The enrichment of specific pollutant-reducing consortium is usually required prior to the startup of biocathode bioelectrochemical system (BES) and the whole process is time consuming. To rapidly establish a non-specific functional biocathode, direct polar inversion from bioanode to biocathode is proposed in this study. Based on the diverse reductases and electron transfer related proteins of anode-respiring bacteria (ARB), the acclimated electrochemically active biofilm (EAB) may catalyze reduction of different aromatic pollutants. Within approximately 12 d, the acclimated bioanodes were directly employed as biocathodes for nitroaromatic nitrobenzene (NB) and azo dye acid orange 7 (AO7) reduction. Our results indicated that the established biocathode significantly accelerated the reduction of NB to aniline (AN) and AO7 to discolored products compared with the abiotic cathode and open circuit controls. Several microbes possessing capabilities of nitroaromatic/azo dye reduction and bidirectional electron transfer were maintained or enriched in the biocathode communities. Cyclic voltammetry highlighted the decreased over-potentials and enhanced electron transfer of biocathode as well as demonstrated the ARB Geobacter containing cytochrome c involved in the backward electron transfer from electrode to NB. This study offers new insights into the rapid establishment and modularization of functional biocathodes for the potential treatment of complicated electron acceptors-coexisting wastewaters. Copyright © 2017 Elsevier B.V. All rights reserved.

Low-energy particle experiments - electron analyzer (LEPe) for the Arase mission

NASA Astrophysics Data System (ADS)

Chang, T. F.; Kazama, Y.; Wang, B. J.; Wang, S. Y.; Chiang, C. Y.; Tam, S. W. Y.; Asamura, K.

2017-12-01

Academia Sinica Institute of Astronomy and Astrophysics (ASIAA) and Institute of Space and Plasma Sciences (ISAPS) at National Cheng Kung University in Taiwan developed a low-energy electron instrument (LEPe) for the Exploration of Energization and Radiation in Geospace (ERG) mission, in collaboration with Institute of Space and Astronautical Science (ISAS), Japan. The LEPe instrument employs a toroidal tophat-type electrostatic analyzer with multi-channel plates, and measures electrons with energies of 20 eV to 19 keV. The analyzer was designed toward relatively large sensitivity for statistically better signals. Against background radiations, the analyzer has 6mm thick aluminum shields and one background anode for reduction and subtraction of radiation signals. The instrument measures three dimensional electron fluxes in approximately 8 seconds of one spin, with angular resolutions of 22.5 degrees. For the purpose of resolving loss cones, specific 45 degrees are divided into 12 channels, 3.75 degrees for each. The ERG spacecraft was successfully launched late in 2016, and science operations phase has started since late March, 2017. The LEPe instrument is functioning well and is measuring low-energy electrons that dominate in the inner magnetosphere and also control wave activities. In this presentation, we will explain the LEPe instrument onboard the ERG spacecraft and will introduce initial results of the measurements.

A compact high current pulsed electron gun with subnanosecond electron pulse widths

NASA Technical Reports Server (NTRS)

Khakoo, M. A.; Srivastava, S. K.

1984-01-01

A magnetically-collimated, double-pulsed electron gun capable of generating electron pulses with a peak instantaneous current of approximately 70 microamps and a temporal width of 0.35 ns (FWHM) has been developed. Calibration is accomplished by measuring the lifetime of the well known 2(1P)-to-1(1S) transition in helium (58.4nm) at a near-threshold electron-impact energy by use of the delayed-coincidence technique.

Ultrafast charge-transfer-to-solvent dynamics of iodide in tetrahydrofuran. 2. Photoinduced electron transfer to counterions in solution.

PubMed

Bragg, Arthur E; Schwartz, Benjamin J

2008-04-24

The excited states of atomic anions in liquids are bound only by the polarization of the surrounding solvent. Thus, the electron-detachment process following excitation to one of these solvent-bound states, known as charge-transfer-to-solvent (CTTS) states, provides a useful probe of solvent structure and dynamics. These transitions and subsequent relaxation dynamics also are influenced by other factors that alter the solution environment local to the CTTS anion, including the presence of cosolutes, cosolvents, and other ions. In this paper, we examine the ultrafast CTTS dynamics of iodide in liquid tetrahydrofuran (THF) with a particular focus on how the solvent dynamics and the CTTS electron-ejection process are altered in the presence of various counterions. In weakly polar solvents such as THF, iodide salts can be strongly ion-paired in solution; the steady-state UV-visible absorption spectroscopy of various iodide salts in liquid THF indicates that the degree of ion-pairing changes from strong to weak to none as the counterion is switched from Na+ to tetrabutylammonium (t-BA+) to crown-ether-complexed Na+, respectively. In our ultrafast experiments, we have excited the I- CTTS transition of these various iodide salts at 263 nm and probed the dynamics of the CTTS-detached electrons throughout the visible and near-IR. In the previous paper of this series (Bragg, A. E.; Schwartz, B. J. J. Phys. Chem. B 2008, 112, 483-494), we found that for "counterion-free" I- (obtained by complexing Na+ with a crown ether) the CTTS electrons were ejected approximately 6 nm from their partner iodine atoms, the result of significant nonadiabatic coupling between the CTTS excited state and extended electronic states supported by the naturally existing solvent cavities in liquid THF, which also serve as pre-existing electron traps. In contrast, for the highly ion-paired NaI/THF system, we find that approximately 90% of the CTTS electrons are "captured" by a nearby Na+ to form (Na+, e-)THF "tight-contact pairs" (TCPs), which are chemically and spectroscopically distinct from both solvated neutral sodium atoms and free solvated electrons. A simple kinetic model is able to reproduce the details of the electron capture process, with 63% of the electrons captured quickly in approximately 2.3 ps, 26% captured diffusively in approximately 63 ps, and the remaining 11% escaping out into the solution on subnanosecond time scales. We also find that the majority of the CTTS electrons are ejected to within 1 or 2 nm of the Na+. This demonstrates that the presence of the nearby cation biases the relocalization of CTTS-generated electrons from I- in THF, changing the nonadiabatic coupling to the extended, cavity-supported electronic states in THF to produce a much tighter distribution of electron-ejection distances. In the case of the more loosely ion-paired t-BA+-I-/THF system, we find that only 10-15% of the CTTS-ejected electrons associate with t-BA+ to form "loose-contact pairs" (LCPs), which are characterized by a much weaker interaction between the electron and cation than occurs in TCPs. The formation of (t-BA+, e-)THF LCPs is characterized by a Coulombically induced blue shift of the free eTHF- spectrum on a approximately 5-ps time scale. We argue that the weaker interaction between t-BA+ and the parent I- results in little change to the CTTS-ejection process, so that only those electrons that happen to localize in the vicinity of t-BA+ are captured to form LCPs. Finally, we interpret the correlation between electron capture yield and counterion-induced perturbation of the I- CTTS transition as arising from changes in the distribution of ion-pair separations with cation identity, and we discuss our results in the context of relevant solution conductivity measurements.

Highly Relativistic Radiation Belt Electron Acceleration, Transport, and Loss: Large Solar Storm Events of March and June 2015

NASA Technical Reports Server (NTRS)

Baker, D. N.; Jaynes, A. N.; Kanekal, S. G.; Foster, J.C.; Erickson, P. J.; Fennell, Joseph; Blake, J. B.; Zhao, H.; Li, X.; Elkington, S. R.;

Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

DOE PAGES

Kilcrease, D. P.; Brookes, S.

2013-08-19

The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure formore » the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.« less

Slater-Pauling behavior within quaternary intermetallic borides of the Ti{sub 3}Co{sub 5}B{sub 2} structure-type

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burghaus, Jens; Dronskowski, Richard, E-mail: drons@HAL9000.ac.rwth-aachen.d; Miller, Gordon J.

2009-10-15

First-principles, density-functional studies of several intermetallic borides of the general type M{sub 2}M'Ru{sub 5-n}Rh{sub n}B{sub 2} (n=0-5; M=Sc, Ti, Nb; M'=Fe, Co) show that the variation in saturation magnetic moment with valence-electron count follows a Slater-Pauling curve, with a maximum moment occurring typically at 66 valence electrons. The magnetic moments in these compounds occur primarily from the 3d electrons of the magnetically active M' sites, with some contribution from the Ru/Rh sites via magnetic polarization. Electronic DOS curves reveal that a rigid-band approach is a reasonable approximation for the estimation of saturation moments and the analysis of orbital interactions inmore » this family of complex borides. COHP analyses of the M'-M' orbital interactions indicate optimized interactions in the minority spin states for Co-containing phases, but strong bonding interactions remaining in Fe-containing phases. - Graphical abstract: Theoretically determined (spin-polarized LMTO-GGA) local magnetic moments as a function of the chemical valence Z for various intermetallic borides.« less

Simulation of MST tokamak discharges with resonant magnetic perturbations

NASA Astrophysics Data System (ADS)

Cornille, B. S.; Sovinec, C. R.; Chapman, B. E.; Dubois, A.; McCollam, K. J.; Munaretto, S.

2016-10-01

Nonlinear MHD modeling of MST tokamak plasmas with an applied resonant magnetic perturbation (RMP) reveals degradation of flux surfaces that may account for the experimentally observed suppression of runaway electrons with the RMP. Runaway electrons are routinely generated in MST tokamak discharges with low plasma density. When an m = 3 RMP is applied these electrons are strongly suppressed, while an m = 1 RMP of comparable amplitude has little effect. The computations are performed using the NIMROD code and use reconstructed equilibrium states of MST tokamak plasmas with q (0) < 1 and q (a) = 2.2 . Linear computations show that the (1 , 1) -kink and (2 , 2) -tearing modes are unstable, and nonlinear simulations produce sawtoothing with a period of approximately 0.5 ms, which is comparable to the period of MHD activity observed experimentally. Adding an m = 3 RMP in the computation degrades flux surfaces in the outer region of the plasma, while no degradation occurs with an m = 1 RMP. The outer flux surface degradation with the m = 3 RMP, combined with the sawtooth-induced distortion of flux surfaces in the core, may account for the observed suppression of runaway electrons. Work supported by DOE Grant DE-FC02-08ER54975.

A photovoltaic device structure based on internal electron emission.

PubMed

McFarland, Eric W; Tang, Jing

2003-02-06

There has been an active search for cost-effective photovoltaic devices since the development of the first solar cells in the 1950s (refs 1-3). In conventional solid-state solar cells, electron-hole pairs are created by light absorption in a semiconductor, with charge separation and collection accomplished under the influence of electric fields within the semiconductor. Here we report a multilayer photovoltaic device structure in which photon absorption instead occurs in photoreceptors deposited on the surface of an ultrathin metal-semiconductor junction Schottky diode. Photoexcited electrons are transferred to the metal and travel ballistically to--and over--the Schottky barrier, so providing the photocurrent output. Low-energy (approximately 1 eV) electrons have surprisingly long ballistic path lengths in noble metals, allowing a large fraction of the electrons to be collected. Unlike conventional cells, the semiconductor in this device serves only for majority charge transport and separation. Devices fabricated using a fluorescein photoreceptor on an Au/TiO2/Ti multilayer structure had typical open-circuit photovoltages of 600-800 mV and short-circuit photocurrents of 10-18 micro A cm(-2) under 100 mW cm(-2) visible band illumination: the internal quantum efficiency (electrons measured per photon absorbed) was 10 per cent. This alternative approach to photovoltaic energy conversion might provide the basis for durable low-cost solar cells using a variety of materials.

Theoretical study on electronic structure of bathocuproine: Renormalization of the band gap in the crystalline state and the large exciton binding energy

NASA Astrophysics Data System (ADS)

Yanagisawa, Susumu; Hatada, Shin-No-Suke; Morikawa, Yoshitada

Bathocuproine (BCP) is a promising organic material of a hole blocking layer in organic light-emitting diodes or an electron buffer layer in organic photovoltaic cells. The nature of the unoccupied electronic states is a key characteristic of the material, which play vital roles in the electron transport. To elucidate the electronic properties of the molecular or crystalline BCP, we use the GW approximation for calculation of the fundamental gap, and the long-range corrected density functional theory for the molecular optical absorption. It is found that the band gap of the BCP single crystal is 4.39 eV, and it is in agreement with the recent low-energy inverse photoemission spectroscopy measurement. The polarization energy is estimated to be larger than 1 eV, demonstrating the large polarization effects induced by the electronic clouds surrounding the injected charge. The theoretical optical absorption energy is 3.68 eV, and the exciton binding energy is estimated to be 0.71 eV, implying the large binding in the eletron-hole pair distributed around the small part of the molecular region. This work was supported by the Grants-in-Aid for Young Scientists (B) (No. 26810009), and for Scientific Research on Innovative Areas ``3D Active-Site Science'' (No. 26105011) from Japan Society for the Promotion of Science.

The role of electronic dopant on full band in-plane RKKY coupling in armchair graphene nanoribbons-magnetic impurity system

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Yarmohammadi, Mohsen

2018-05-01

Motivated by the growing interest in solving the obstacles of spintronics applications, we study the Ruderman-Kittel-Kasuya-Yosida (RKKY) effective pairwise interaction between magnetic impurities interacting through the π -electrons embedded in both electronically doped-semiconducting and metallic armchair graphene nanoribbons. In terms of the Green's function formalism, treated in a tight-binding approximation with hopping beyond Dirac cone approximation, the RKKY coupling is an attraction or a repulsion depending on the magnetic impurities distances. Our results show that the RKKY coupling in semiconducting nanoribbons is much more affected by doping than metallic ones. Furthermore, we found that the RKKY coupling increases with ribbon width, while there exist some critical electronic concentrations in RKKY interaction oscillations. On the other hand, we find an unusual incoming wave-vector direction for electrons which describes more clearly the ferro- and antiferromagnetic spin configurations in such system. Also, the RKKY coupling at low and high-temperature regions has been addressed for both ferro- and antiferromagnetic spin arrangements.

Creating the 2020 Tokyo Olympic Medals from Electronic Scrap: Sustainability Analysis

NASA Astrophysics Data System (ADS)

Leader, Alexandra M.; Wang, Xue; Gaustad, Gabrielle

2017-09-01

For the upcoming 2020 Olympic Games, which are to be held in Tokyo, Japan, it has been proposed that recycled metal from electronic waste should be used to create the gold, silver, and bronze medals that will be awarded to athletes from around the world. This work is aimed at exploring the feasibility of this goal, quantifying the required electronic waste, identifying the limiting material constraints, and addressing a selection of sustainability metrics. The results show that 2.5-13.8% of Japan's available electronic waste would be required to create the medals, depending on the composition of the collected electronics and the processing yields. The environmental benefits from this venture are identified as being a savings of approximately 4.5-5.1 TJ of energy, which is equivalent to CO2 emissions reductions of approximately 420 metric tons. Additionally, qualitative potential benefits to environment, human health, economic recovery of valuable materials, and supply stability are considered.

Phonon assisted carrier motion on the Wannier-Stark ladder

NASA Astrophysics Data System (ADS)

Cheung, Alfred; Berciu, Mona

2014-03-01

It is well known that at zero temperature and in the absence of electron-phonon coupling, the presence of an electric field leads to localization of carriers residing in a single band of finite bandwidth. In this talk, we will present an implementation of the self-consistent Born approximation (SCBA) to study the effect of weak electron-phonon coupling on the motion of a carrier in a biased system. At moderate and strong electron-phonon coupling, we supplement the SCBA, describing the string of phonons left behind by the carrier, with the momentum average approximation to describe the phonon cloud that accompanies the resulting polaron. We find that coupling to the lattice delocalizes the carrier, as expected, although long-lived resonances resulting from the Wannier-Stark states of the polaron may appear in certain regions of the parameter space. We end with a discussion of how our method can be improved to model disorder, other types of electron-phonon coupling, and electron-hole pair dissociation in a biased system.

Gradual Diffusion and Punctuated Phase Space Density Enhancements of Highly Relativistic Electrons: Van Allen Probes Observations

NASA Technical Reports Server (NTRS)

Baker, D. N.; Jaynes, A. N.; Li, X.; Henderson, M. G.; Kanekal, S. G.; Reeves, G. D.; Spence, H. E.; Claudepierre, S. G.; Fennell, J. F.; Hudson, M. K.

2014-01-01

The dual-spacecraft Van Allen Probes mission has provided a new window into mega electron volt (MeV) particle dynamics in the Earth's radiation belts. Observations (up to E (is) approximately 10MeV) show clearly the behavior of the outer electron radiation belt at different timescales: months-long periods of gradual inward radial diffusive transport and weak loss being punctuated by dramatic flux changes driven by strong solar wind transient events. We present analysis of multi-MeV electron flux and phase space density (PSD) changes during March 2013 in the context of the first year of Van Allen Probes operation. This March period demonstrates the classic signatures both of inward radial diffusive energization and abrupt localized acceleration deep within the outer Van Allen zone (L (is) approximately 4.0 +/- 0.5). This reveals graphically that both 'competing' mechanisms of multi-MeV electron energization are at play in the radiation belts, often acting almost concurrently or at least in rapid succession.

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Electron heating in quasi-perpendicular shocks - A Monte Carlo simulation

NASA Technical Reports Server (NTRS)

Veltri, Pierluigi; Mangeney, Andre; Scudder, Jack D.

1990-01-01

To study the problem of electron heating in quasi-perpendicular shocks, under the combined effects of 'reversible' motion, in the shock electric potential and magnetic field, and wave-particle interactions a diffusion equation was derived, in the drift (adiabatic) approximation and it was solved by using a Monte Carlo method. The results show that most of the observations can be explained within this framework. The simulation has also definitively shown that the electron parallel temperature is determined by the dc electromagnetic field and not by any wave particle induced heating. Wave-particle interactions are effective in smoothing out the large gradients in phase space produced by the 'reversible' motion of the electrons, thus producing a 'cooling' of the electrons. Some constraints on the wave-particle interaction process may be obtained from a detailed comparison between the simulation and observations. In particular, it appears that the adiabatic approximation must be violated in order to explain the observed evolution of the perpendicular temperature.

Development of an Electronic Role-Play Assessment Initiative in Bioscience for Nursing Students

ERIC Educational Resources Information Center

Craft, Judy; Ainscough, Louise

2015-01-01

Devising authentic assessments for subjects with large enrolments is a challenge. This study describes an electronic role-play assessment for approximately 600 first-year nursing students to learn and apply pathophysiology (bioscience) concepts to nursing practice. Students used Microsoft Office PowerPoint[R] to prepare electronic role-plays both…

Restrictions on the Quasi-Linear Description of Electron-Chorus Interaction in the Earth's Magnetosphere

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Sibeck, David G.

2013-01-01

The interaction of electrons with coherent chorus waves in the random phase approximation can be described as quasi-linear diffusion for waves with amplitudes below some limit. The limit is calculated for relativistic and non-relativistic electrons. For stronger waves, the friction force should be taken into account.

Effect of electron Monte Carlo collisions on a hybrid simulation of a low-pressure capacitively coupled plasma

NASA Astrophysics Data System (ADS)

Hwang, Seok Won; Lee, Ho-Jun; Lee, Hae June

2014-12-01

Fluid models have been widely used and conducted successfully in high pressure plasma simulations where the drift-diffusion and the local-field approximation are valid. However, fluid models are not able to demonstrate non-local effects related to large electron energy relaxation mean free path in low pressure plasmas. To overcome this weakness, a hybrid model coupling electron Monte Carlo collision (EMCC) method with the fluid model is introduced to obtain precise electron energy distribution functions using pseudo-particles. Steady state simulation results by a one-dimensional hybrid model which includes EMCC method for the collisional reactions but uses drift-diffusion approximation for electron transport in a fluid model are compared with those of a conventional particle-in-cell (PIC) and a fluid model for low pressure capacitively coupled plasmas. At a wide range of pressure, the hybrid model agrees well with the PIC simulation with a reduced calculation time while the fluid model shows discrepancy in the results of the plasma density and the electron temperature.

Dissociative Attachment Reactions of Electrons with Gas Phase Superacids

NASA Astrophysics Data System (ADS)

Liu, Xifan

Using the flowing afterglow Langmuir probe (FALP) technique, dissociative attachment coefficients beta for reactions of electrons with gas phase superacids HCo(PF_3)_4, HRh(PF _3)_4 and carbonyl hydride complexes HMn(CO)_5, HRe(CO) _5 have been determined under thermal conditions over the approximate temperature range 300~ 550 K. The superacids react relatively slowly (< 1/20 of beta_{rm max}) with free electrons in a thermal plasma, and the values of beta obtained this far do not show a correlation between acidity and beta. The pioneer researchers in this field had speculated that any superacid would be a rapid attacher of electrons; we found that this speculation is not true in general. The product distribution of electron attachment reaction to HCo(PF_3)_4 was found to be independent of temperature even though the beta (HCo(PF_3)_4 ) increases with temperature. This leads us to propose that the electron attachment process occurs well before the excited complex dissociates. In addition, the activation energy of HCo(PF_3)_4 for electron attachment has been derived from the Arrhenius plots. The carbonyl hydride complexes, HMn(CO) _5 and HRe(CO)_5, react relatively rapidly (>1/4 of beta_{rm max}) with free electrons in thermal plasma. This indicates that these reactions cannot be significantly endothermic. Observation of rapid attachment for these non-superacids shows that the Mn-CO and Re-CO bonds are weaker than the Mn-H and Re-H bonds, respectively. Comparisons between the carbonyl and trifluorophosphine cases implies that fast electron capture is related more to the CO ligand than to the transition -metal species.

Chemical and quantum simulation of electron transfer through a polypeptide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ungar, L.W.; Voth, G.A.; Newton, M.D.

1999-08-26

Quantum rate theory, molecular dynamics simulations, and semiempirical electronic structure calculations are used to fully investigate electron transfer mediated by a solvated polypeptide for the first time. Using a stationary-phase approximation, the nonadiabatic electron-transfer rate constant is calculated from the nuclear free energies and the electronic coupling between the initial and final states. The former are obtained from quantum path integral and classical molecular dynamics simulations; the latter are calculated using semiempirical electronic structure calculations and the generalized Mulliken-Hush method. Importantly, no parameters are fit to kinetic data. The simulated system consists of a solvated four-proline polypeptide with a tris(bipyridine)rutheniummore » donor group and an oxypentamminecobalt acceptor group. From the simulation data entropy and energy contributions to the free energies are distinguished. Quantum suppression of the barrier, including important solvent contributions, is demonstrated. Although free energy profiles along the reaction coordinate are nearly parabolic, pronounced departures from harmonic behavior are found for the separate energy and entropy functions. Harmonic models of the system are compared to simulation results in order to quantify anharmonic effects. Electronic structure calculations show that electronic coupling elements vary considerably with system conformation, even when the effective donor-acceptor separation remains roughly constant. The calculations indicate that electron transfer in a significant range of conformations linking the polypeptide to the acceptor may contribute to the overall rate constant. After correction for limitations of the solvent model, the simulations and calculations agree well with the experimental activation energy and Arrhenius prefactor.« less

Tutoring electronic troubleshooting in a simulated maintenance work environment

NASA Technical Reports Server (NTRS)

Gott, Sherrie P.

1987-01-01

A series of intelligent tutoring systems, or intelligent maintenance simulators, is being developed based on expert and novice problem solving data. A graded series of authentic troubleshooting problems provides the curriculum, and adaptive instructional treatments foster active learning in trainees who engage in extensive fault isolation practice and thus in conditionalizing what they know. A proof of concept training study involving human tutoring was conducted as a precursor to the computer tutors to assess this integrated, problem based approach to task analysis and instruction. Statistically significant improvements in apprentice technicians' troubleshooting efficiency were achieved after approximately six hours of training.

Palladium nanoparticles formed on titanium silicate ETS-10.

PubMed

Lin, Christopher C H; Danaie, Mohsen; Mitlin, David; Kuznicki, Steven M

2011-03-01

We report that surface templated and supported palladium nanoparticles self assemble on ETS-10 type molecular sieve surfaces by simple exchange and activation procedures in the absence of a reductant. This procedure is similar to the one previously reported for silver nanoparticle self assembly on ETS-10. We observed a bimodal distribution with particle sizes ranging from 2-5 and 15-30 nm. This simple, economical method generates high concentrations (approximately 12 wt% of total composite) of uniform, metallic palladium nanoparticles that are multiply twinned and thermally stable making them potentially unique for advanced catalytic and electronic applications.

Microprocessor controlled proof-mass actuator

NASA Technical Reports Server (NTRS)

Horner, Garnett C.

1987-01-01

The objective of the microprocessor controlled proof-mass actuator is to develop the capability to mount a small programmable device on laboratory models. This capability will allow research in the active control of flexible structures. The approach in developing the actuator will be to mount all components as a single unit. All sensors, electronic and control devices will be mounted with the actuator. The goal for the force output capability of the actuator will be one pound force. The programmable force actuator developed has approximately a one pound force capability over the usable frequency range, which is above 2 Hz.

Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD+

NASA Astrophysics Data System (ADS)

Condoluci, J.; Janardan, S.; Calvin, A. T.; Rugango, R.; Shu, G.; Sherrill, C. D.; Brown, K. R.

2017-12-01

We observe vibronic transitions in CaD+ between the 11Σ and 21Σ electronic states by resonance enhanced multiphoton photodissociation spectroscopy in a Coulomb crystal. The vibronic transitions are compared with previous measurements on CaH+. The result is a revised assignment of the CaH+ vibronic levels and a disagreement with multi-state-complete-active-space second-order perturbation theory theoretical calculations by approximately 700 cm-1. Updated high-level coupled-cluster calculations that include core-valence correlations reduce the disagreement between theory and experiment to 300 cm-1.

Insulator-to-conducting transition in dense fluid helium.

PubMed

Celliers, P M; Loubeyre, P; Eggert, J H; Brygoo, S; McWilliams, R S; Hicks, D G; Boehly, T R; Jeanloz, R; Collins, G W

2010-05-07

By combining diamond-anvil-cell and laser-driven shock wave techniques, we produced dense He samples up to 1.5 g/cm(3) at temperatures reaching 60 kK. Optical measurements of reflectivity and temperature show that electronic conduction in He at these conditions is temperature-activated (semiconducting). A fit to the data suggests that the mobility gap closes with increasing density, and that hot dense He becomes metallic above approximately 1.9 g/cm(3). These data provide a benchmark to test models that describe He ionization at conditions found in astrophysical objects, such as cold white dwarf atmospheres.

The Jupiter hot plasma torus - Observed electron temperature and energy flows

NASA Technical Reports Server (NTRS)

Brown, R. A.

1981-01-01

The detection of the optical emission /O I/ 6300 A (8 + or - 4 R) and /S III/ 6312 A (48 + or - 5 R) is reported. It is noted that these emissions are indicators of the ion source morphology and the plasma physical state and that the S III emitters have a kinetic temperature of approximately 10 to the 6th K. When combined with observations of UV lines from the same species, the optical measurements separately imply effective electron temperatures for radiative processes that are mutually consistent (approximately 50,000 K).

Thin-film transistor fabricated in single-crystalline transparent oxide semiconductor.

PubMed

Nomura, Kenji; Ohta, Hiromichi; Ueda, Kazushige; Kamiya, Toshio; Hirano, Masahiro; Hosono, Hideo

2003-05-23

We report the fabrication of transparent field-effect transistors using a single-crystalline thin-film transparent oxide semiconductor, InGaO3(ZnO)5, as an electron channel and amorphous hafnium oxide as a gate insulator. The device exhibits an on-to-off current ratio of approximately 106 and a field-effect mobility of approximately 80 square centimeters per volt per second at room temperature, with operation insensitive to visible light irradiation. The result provides a step toward the realization of transparent electronics for next-generation optoelectronics.

STEMsalabim: A high-performance computing cluster friendly code for scanning transmission electron microscopy image simulations of thin specimens.

PubMed

Oelerich, Jan Oliver; Duschek, Lennart; Belz, Jürgen; Beyer, Andreas; Baranovskii, Sergei D; Volz, Kerstin

2017-06-01

We present a new multislice code for the computer simulation of scanning transmission electron microscope (STEM) images based on the frozen lattice approximation. Unlike existing software packages, the code is optimized to perform well on highly parallelized computing clusters, combining distributed and shared memory architectures. This enables efficient calculation of large lateral scanning areas of the specimen within the frozen lattice approximation and fine-grained sweeps of parameter space. Copyright © 2017 Elsevier B.V. All rights reserved.

Interacting charges and the classical electron radius

NASA Astrophysics Data System (ADS)

De Luca, Roberto; Di Mauro, Marco; Faella, Orazio; Naddeo, Adele

2018-03-01

The equation of the motion of a point charge q repelled by a fixed point-like charge Q is derived and studied. In solving this problem useful concepts in classical and relativistic kinematics, in Newtonian mechanics and in non-linear ordinary differential equations are revised. The validity of the approximations is discussed from the physical point of view. In particular the classical electron radius emerges naturally from the requirement that the initial distance is large enough for the non-relativistic approximation to be valid. The relevance of this topic for undergraduate physics teaching is pointed out.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Achieving accuracy in first-principles calculations for EOS: basis completeness at high temperatures

NASA Astrophysics Data System (ADS)

Wills, John; Mattsson, Ann

2013-06-01

First-principles electronic structure calculations can provide EOS data in regimes of pressure and temperature where accurate experimental data is difficult or impossible to obtain. This lack, however, also precludes validation of calculations in those regimes. Factors that influence the accuracy of first-principles data include (1) theoretical approximations and (2) computational approximations used in implementing and solving the underlying equations. In the first category are the approximate exchange/correlation functionals and approximate wave equations approximating the Dirac equation; in the second are basis completeness, series convergence, and truncation errors. We are using two rather different electronic structure methods (VASP and RSPt) to make definitive the requirements for accuracy of the second type, common to both. In this talk, we discuss requirements for converged calculation at high temperature and moderated pressure. At convergence we show that both methods give identical results. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Strong-potential Born calculations for electron capture

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGuire, J.H.; Sil, N.C.

1983-12-01

A closed-form expression for 1s-1s electron capture has been developed in the strong-potential Born (SPB) approximation. Terms of the order (Z/sub p//v)/sup 2/ are ignored in our expression, where Z/sub p/ is the charge of the projectile and v is the collision velocity. Our errors of order (Z/sub p//v)/sup 2/ are within the accuracy of the SPB approximation itself, which is valid to first order in the projectile-electron interaction V/sub p/ (and all orders in the stronger target potential V/sub T/). Calculations using our expression are in better agreement with experimental observations of the shape of the Thomas peak thanmore » are other calculations.« less

Electron momentum density and band structure calculations of α- and β-GeTe

NASA Astrophysics Data System (ADS)

Vadkhiya, Laxman; Arora, Gunjan; Rathor, Ashish; Ahuja, B. L.

2011-12-01

We have measured isotropic experimental Compton profile of α-GeTe by employing high energy (662 keV) γ-radiation from a 137Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of α- and β-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT.

The power of exact conditions in electronic structure theory

NASA Astrophysics Data System (ADS)

Bartlett, Rodney J.; Ranasinghe, Duminda S.

2017-02-01

Once electron correlation is included in an effective one-particle operator, one has a correlated orbital theory (COT). One such theory is Kohn-Sham density functional theory (KS-DFT), but there are others. Such methods have the prospect to redefine traditional Molecular Orbital (MO) theory by building a quantitative component upon its conceptual framework. This paper asks the question what conditions should such a theory satisfy and can this be accomplished? One such condition for a COT is that the orbital eigenvalues should satisfy an ionization theorem that generalizes Koopmans' approximation to the exact principal ionization potentials for every electron in a molecule. Guided by this principle, minimal parameterizations of KS-DFT are made that provide a good approximation to a quantitative MO theory.

Probing the 5 f electrons in Am-I by hybrid density functional theory

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Ray, Asok K.

2009-11-01

The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground state is predicted. We show that hybrid density functional theory, which admixes a fraction, λ, of exact Hartree-Fock (HF) exchange with approximate DFT exchange, can correctly reproduce the ground state properties of Am. In particular, for λ=0.40, we obtain a non-magnetic ground state with equilibrium atomic volume, bulk modulus, 5 f electron population, and the density of electronic states all in good agreement with experimental data. We argue that the exact HF exchange corrects the overestimation of the approximate DFT exchange interaction.

Conceptual Design of a 50--100 MW Electron Beam Accelerator System for the National Hypersonic Wind Tunnel Program

DOE Office of Scientific and Technical Information (OSTI.GOV)

SCHNEIDER,LARRY X.

2000-06-01

The National Hypersonic Wind Tunnel program requires an unprecedented electron beam source capable of 1--2 MeV at a beam power level of 50--100 MW. Direct-current electron accelerator technology can readily generate high average power beams to approximately 5 MeV at output efficiencies greater than 90%. However, due to the nature of research and industrial applications, there has never been a requirement for a single module with an output power exceeding approximately 500 kW. Although a 50--100 MW module is a two-order extrapolation from demonstrated power levels, the scaling of accelerator components appears reasonable. This paper presents an evaluation of componentmore » and system issues involved in the design of a 50--100 MW electron beam accelerator system with precision beam transport into a high pressure flowing air environment.« less

Electron–vibration coupling induced renormalization in the photoemission spectrum of diamondoids

DOE PAGES

Gali, Adam; Demján, Tamás; Vörös, Márton; ...

2016-04-22

The development of theories and methods devoted to the accurate calculation of the electronic quasi-particle states and levels of molecules, clusters and solids is of prime importance to interpret the experimental data. These quantum systems are often modelled by using the Born–Oppenheimer approximation where the coupling between the electrons and vibrational modes is not fully taken into account, and the electrons are treated as pure quasi-particles. Here, we show that in small diamond cages, called diamondoids, the electron–vibration coupling leads to the breakdown of the electron quasi-particle picture. More importantly, we demonstrate that the strong electron–vibration coupling is essential tomore » properly describe the overall lineshape of the experimental photoemission spectrum. This cannot be obtained by methods within Born–Oppenheimer approximation. Furthermore, we deduce a link between the vibronic states found by our many-body perturbation theory approach and the well-known Jahn–Teller effect.« less

Gamma-ray flares from the Crab Nebula.

PubMed

Abdo, A A; Ackermann, M; Ajello, M; Allafort, A; Baldini, L; Ballet, J; Barbiellini, G; Bastieri, D; Bechtol, K; Bellazzini, R; Berenji, B; Blandford, R D; Bloom, E D; Bonamente, E; Borgland, A W; Bouvier, A; Brandt, T J; Bregeon, J; Brez, A; Brigida, M; Bruel, P; Buehler, R; Buson, S; Caliandro, G A; Cameron, R A; Cannon, A; Caraveo, P A; Casandjian, J M; Çelik, Ö; Charles, E; Chekhtman, A; Cheung, C C; Chiang, J; Ciprini, S; Claus, R; Cohen-Tanugi, J; Costamante, L; Cutini, S; D'Ammando, F; Dermer, C D; de Angelis, A; de Luca, A; de Palma, F; Digel, S W; do Couto e Silva, E; Drell, P S; Drlica-Wagner, A; Dubois, R; Dumora, D; Favuzzi, C; Fegan, S J; Ferrara, E C; Focke, W B; Fortin, P; Frailis, M; Fukazawa, Y; Funk, S; Fusco, P; Gargano, F; Gasparrini, D; Gehrels, N; Germani, S; Giglietto, N; Giordano, F; Giroletti, M; Glanzman, T; Godfrey, G; Grenier, I A; Grondin, M-H; Grove, J E; Guiriec, S; Hadasch, D; Hanabata, Y; Harding, A K; Hayashi, K; Hayashida, M; Hays, E; Horan, D; Itoh, R; Jóhannesson, G; Johnson, A S; Johnson, T J; Khangulyan, D; Kamae, T; Katagiri, H; Kataoka, J; Kerr, M; Knödlseder, J; Kuss, M; Lande, J; Latronico, L; Lee, S-H; Lemoine-Goumard, M; Longo, F; Loparco, F; Lubrano, P; Madejski, G M; Makeev, A; Marelli, M; Mazziotta, M N; McEnery, J E; Michelson, P F; Mitthumsiri, W; Mizuno, T; Moiseev, A A; Monte, C; Monzani, M E; Morselli, A; Moskalenko, I V; Murgia, S; Nakamori, T; Naumann-Godo, M; Nolan, P L; Norris, J P; Nuss, E; Ohsugi, T; Okumura, A; Omodei, N; Ormes, J F; Ozaki, M; Paneque, D; Parent, D; Pelassa, V; Pepe, M; Pesce-Rollins, M; Pierbattista, M; Piron, F; Porter, T A; Rainò, S; Rando, R; Ray, P S; Razzano, M; Reimer, A; Reimer, O; Reposeur, T; Ritz, S; Romani, R W; Sadrozinski, H F-W; Sanchez, D; Saz Parkinson, P M; Scargle, J D; Schalk, T L; Sgrò, C; Siskind, E J; Smith, P D; Spandre, G; Spinelli, P; Strickman, M S; Suson, D J; Takahashi, H; Takahashi, T; Tanaka, T; Thayer, J B; Thompson, D J; Tibaldo, L; Torres, D F; Tosti, G; Tramacere, A; Troja, E; Uchiyama, Y; Vandenbroucke, J; Vasileiou, V; Vianello, G; Vitale, V; Wang, P; Wood, K S; Yang, Z; Ziegler, M

2011-02-11

A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega-electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta-electron-volt (10(15) electron volts) electrons in a region smaller than 1.4 × 10(-2) parsecs. These are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.

Gamma-Ray Flares from the Crab Nebula

DOE PAGES

Abdo, A. A.; Ackermann, M.; Ajello, M.; ...

2010-01-06

A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega–electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta–electron-volt (10more » 15 electron volts) electrons in a region smaller than 1.4 × 10 -2 parsecs. In conclusion, these are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gali, Adam; Demján, Tamás; Vörös, Márton

The development of theories and methods devoted to the accurate calculation of the electronic quasi-particle states and levels of molecules, clusters and solids is of prime importance to interpret the experimental data. These quantum systems are often modelled by using the Born–Oppenheimer approximation where the coupling between the electrons and vibrational modes is not fully taken into account, and the electrons are treated as pure quasi-particles. Here, we show that in small diamond cages, called diamondoids, the electron–vibration coupling leads to the breakdown of the electron quasi-particle picture. More importantly, we demonstrate that the strong electron–vibration coupling is essential tomore » properly describe the overall lineshape of the experimental photoemission spectrum. This cannot be obtained by methods within Born–Oppenheimer approximation. Furthermore, we deduce a link between the vibronic states found by our many-body perturbation theory approach and the well-known Jahn–Teller effect.« less

Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fukuda, Ryoichi, E-mail: fukuda@ims.ac.jp; Ehara, Masahiro; Elements Strategy Initiative for Catalysts and Batteries

2015-12-31

The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculationsmore » show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents.« less

Electron–vibration coupling induced renormalization in the photoemission spectrum of diamondoids

PubMed Central

Gali, Adam; Demján, Tamás; Vörös, Márton; Thiering, Gergő; Cannuccia, Elena; Marini, Andrea

2016-01-01

The development of theories and methods devoted to the accurate calculation of the electronic quasi-particle states and levels of molecules, clusters and solids is of prime importance to interpret the experimental data. These quantum systems are often modelled by using the Born–Oppenheimer approximation where the coupling between the electrons and vibrational modes is not fully taken into account, and the electrons are treated as pure quasi-particles. Here, we show that in small diamond cages, called diamondoids, the electron–vibration coupling leads to the breakdown of the electron quasi-particle picture. More importantly, we demonstrate that the strong electron–vibration coupling is essential to properly describe the overall lineshape of the experimental photoemission spectrum. This cannot be obtained by methods within Born–Oppenheimer approximation. Moreover, we deduce a link between the vibronic states found by our many-body perturbation theory approach and the well-known Jahn–Teller effect. PMID:27103340

A radiation belt monitor for the High Energy Transient Experiment Satellite

NASA Technical Reports Server (NTRS)

Lo, D. H.; Wenzel, K. W.; Petrasso, R. D.; Prigozhin, G. Y.; Doty, J.; Ricker, G.

1993-01-01

A Radiation Belt Monitor (RBM) sensitive to protons and electrons with energy approximately greater than 0.5 MeV has been designed for the High Energy Transient Experiment (HETE) satellite in order to: first, control the on-off configuration of the experiments (i.e. those susceptible to proton damage); and second, to indicate the presence of proton and/or electron events that could masquerade as legitimate high energy photon events. One of the two RBM channels has an enhanced sensitivity to electrons. Each channel of the RBM, based on a PIN silicon diode, requires a typical power of 6 milliwatts. Tests have been performed with protons with energies from approximately 0.1 to 2.5 MeV (generated by a Cockcroft-Walton linear accelerator via the d(d,p)t reaction), and with electrons with energies up to 1 MeV (from a 1.0 microcurie Bi-207 source).

Quantum scattering beyond the plane-wave approximation

NASA Astrophysics Data System (ADS)

Karlovets, Dmitry

2017-12-01

While a plane-wave approximation in high-energy physics works well in a majority of practical cases, it becomes inapplicable for scattering of the vortex particles carrying orbital angular momentum, of Airy beams, of the so-called Schrödinger cat states, and their generalizations. Such quantum states of photons, electrons and neutrons have been generated experimentally in recent years, opening up new perspectives in quantum optics, electron microscopy, particle physics, and so forth. Here we discuss the non-plane-wave effects in scattering brought about by the novel quantum numbers of these wave packets. For the well-focused electrons of intermediate energies, already available at electron microscopes, the corresponding contribution can surpass that of the radiative corrections. Moreover, collisions of the cat-like superpositions of such focused beams with atoms allow one to probe effects of the quantum interference, which have never played any role in particle scattering.

The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics

NASA Astrophysics Data System (ADS)

Sok, Jérémy

2016-02-01

The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence of the para-positronium, the bound state of an electron and a positron with antiparallel spins, in the BDF model represented by a critical point of the energy functional in the absence of an external field. We also prove the existence of the dipositronium, a molecule made of two electrons and two positrons that also appears as a critical point. More generally, for any half integer j ∈ 1/2 + Z + , we prove the existence of a critical point of the energy functional made of 2j + 1 electrons and 2j + 1 positrons.

Electron-Phonon and Electron-Electron Interactions in Individual Suspended Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Cronin, Stephen

2010-03-01

The fabrication of pristine, nearly defect-free, suspended carbon nanotubes (CNTs) enables the observation of several phenomena not seen before in carbon nanotubes, including breakdown of the Born-Oppenheimer approximation^1, mode selective electron-phonon coupling^2, and a Mott insulator transition^3. Raman spectroscopy of these nanotubes under applied gate and bias potentials reveals exceptionally strong electron-phonon coupling, arising from Kohn anomalies, which result in mode selective electron-phonon coupling, negative differential conductance (NDC), and non-equilibrium phonon populations^2,4. Due to the extremely long electron lifetimes, we observe a breakdown of the Born-Oppenheimer approximation, as deduced from the gate voltage-induced changes in the vibrational energies of suspended carbon nanotubes^1. We also report strikingly large variations in the Raman intensity of pristine metallic CNTs in response to gate voltages, which are attributed to a Mott insulating state of the strongly correlated electrons^3. As will be shown, preparing clean, defect-free devices is an essential prerequisite for studying the rich low-dimensional physics of CNTs. (1.) Bushmaker, A.W., Deshpande, V.V., Hsieh, S., Bockrath, M.W., and Cronin, S.B., ``Direct Observation of Born-Oppenheimer Approximation Breakdown in Carbon Nanotubes.'' Nano Letters, 9, 607 (2009). (2.) Bushmaker, A.W., Deshpande, V.V., Bockrath, M.W., and Cronin, S.B., ``Direct Observation of Mode Selective Electron-Phonon Coupling in Suspended Carbon Nanotubes.'' Nano Letters, 7, 3618 (2007) (3.) Bushmaker, A.W., Deshpande, V.V., Hsieh, S., Bockrath, M.W., and Cronin, S.B., ``Large Modulations in the Intensity of Raman-Scattered Light from Pristine Carbon Nanotubes.'' Physical Review Letters, 103, 067401 (2009). (4.) Bushmaker, A.W., Deshpande, V.V., Hsieh, S., Bockrath, M.W., and Cronin, S.B., ``Gate Voltage Controlled Non-Equilibrium and Non-Ohmic Behavior in Suspended Carbon Nanotubes.'' Nano Letters, 9, 2862 (2009)

STEADY-STATE MODEL OF SOLAR WIND ELECTRONS REVISITED

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoon, Peter H.; Kim, Sunjung; Choe, G. S., E-mail: yoonp@umd.edu

2015-10-20

In a recent paper, Kim et al. put forth a steady-state model for the solar wind electrons. The model assumed local equilibrium between the halo electrons, characterized by an intermediate energy range, and the whistler-range fluctuations. The basic wave–particle interaction is assumed to be the cyclotron resonance. Similarly, it was assumed that a dynamical steady state is established between the highly energetic superhalo electrons and high-frequency Langmuir fluctuations. Comparisons with the measured solar wind electron velocity distribution function (VDF) during quiet times were also made, and reasonable agreements were obtained. In such a model, however, only the steady-state solution for themore » Fokker–Planck type of electron particle kinetic equation was considered. The present paper complements the previous analysis by considering both the steady-state particle and wave kinetic equations. It is shown that the model halo and superhalo electron VDFs, as well as the assumed wave intensity spectra for the whistler and Langmuir fluctuations, approximately satisfy the quasi-linear wave kinetic equations in an approximate sense, thus further validating the local equilibrium model constructed in the paper by Kim et al.« less

DPM, a fast, accurate Monte Carlo code optimized for photon and electron radiotherapy treatment planning dose calculations

NASA Astrophysics Data System (ADS)

Sempau, Josep; Wilderman, Scott J.; Bielajew, Alex F.

2000-08-01

A new Monte Carlo (MC) algorithm, the `dose planning method' (DPM), and its associated computer program for simulating the transport of electrons and photons in radiotherapy class problems employing primary electron beams, is presented. DPM is intended to be a high-accuracy MC alternative to the current generation of treatment planning codes which rely on analytical algorithms based on an approximate solution of the photon/electron Boltzmann transport equation. For primary electron beams, DPM is capable of computing 3D dose distributions (in 1 mm3 voxels) which agree to within 1% in dose maximum with widely used and exhaustively benchmarked general-purpose public-domain MC codes in only a fraction of the CPU time. A representative problem, the simulation of 1 million 10 MeV electrons impinging upon a water phantom of 1283 voxels of 1 mm on a side, can be performed by DPM in roughly 3 min on a modern desktop workstation. DPM achieves this performance by employing transport mechanics and electron multiple scattering distribution functions which have been derived to permit long transport steps (of the order of 5 mm) which can cross heterogeneity boundaries. The underlying algorithm is a `mixed' class simulation scheme, with differential cross sections for hard inelastic collisions and bremsstrahlung events described in an approximate manner to simplify their sampling. The continuous energy loss approximation is employed for energy losses below some predefined thresholds, and photon transport (including Compton, photoelectric absorption and pair production) is simulated in an analogue manner. The δ-scattering method (Woodcock tracking) is adopted to minimize the computational costs of transporting photons across voxels.

Tunneling Kinetics and Nonadiabatic Proton-Coupled Electron Transfer in Proteins: The Effect of Electric Fields and Anharmonic Donor-Acceptor Interactions.

PubMed

Salna, Bridget; Benabbas, Abdelkrim; Russo, Douglas; Champion, Paul M

2017-07-20

A proper description of proton donor-acceptor (D-A) distance fluctuations is crucial for understanding tunneling in proton-coupled electron transport (PCET). The typical harmonic approximation for the D-A potential results in a Gaussian probability distribution, which does not appropriately reflect the electronic repulsion forces that increase the energetic cost of sampling shorter D-A distances. Because these shorter distances are the primary channel for thermally activated tunneling, the analysis of tunneling kinetics depends sensitively on the inherently anharmonic nature of the D-A interaction. Thus, we have used quantum chemical calculations to account for the D-A interaction and developed an improved model for the analysis of experimental tunneling kinetics. Strong internal electric fields are also considered and found to contribute significantly to the compressive forces when the D-A distance distribution is positioned below the van der Waals contact distance. This model is applied to recent experiments on the wild type (WT) and a double mutant (DM) of soybean lipoxygenase-1 (SLO). The compressive force necessary to prepare the tunneling-active distribution in WT SLO is found to fall in the ∼ nN range, which greatly exceeds the measured values of molecular motor and protein unfolding forces. This indicates that ∼60-100 MV/cm electric fields, aligned along the D-A bond axis, must be generated by an enzyme conformational interconversion that facilitates the PCET tunneling reaction. Based on the absolute value of the measured tunneling rate, and using previously calculated values of the electronic matrix element, the population of this tunneling-active conformation is found to lie in the range 10 -5 -10 -7 , indicating this is a rare structural fluctuation that falls well below the detection threshold of recent ENDOR experiments. Additional analysis of the DM tunneling kinetics leads to a proposal that a disordered (high entropy) conformation could be tunneling-active due to its broad range of sampled D-A distances.

Flat microwave spectra seen at X-class flares

NASA Technical Reports Server (NTRS)

Lee, Jeongwoo W.; Gary, Dale E.; Zirin, H.

1994-01-01

We report peculiar spectral activity of four large microwave bursts as obtained from the Solar Arrays at the Owens Valey Radio Observatory during observations of X-class flares on 24 May 1990 and 7, 8, 22 March 1991. Main observational points that we newly uncovered are: (1) flat flux spectra over 1-18 GHz in large amounts of flux ranging from 10(exp 2) to 10(exp 4) s.f.u. at the maximum phase, (2) a common evolutionary pattern in which the spectral region of dominant flux shifts from high frequencies at the initial rise to low frequencies at the decaying phase, and (3) unusual time profiles that are impulsive at high frequencies but more extended at lower frequencies. We carry out the model calculations of microwave spectra under assumptions of gyrosynchrotron mechanism and a dipole field configuration to reproduce the observational characteristics. Our results are summarized as follows. First, a flat microwave spectrum reaching up to 10(exp 2) - 10(exp 4) s.f.u. may occur in a case where a magnetic loop is extended to an angular size of approximately (0.7-7.0) x 10(exp -7) sterad and contains a huge number (N(E greater than 10 keV) approx. 10(exp 36) - 10(exp 38)) of nonthermal electrons with power-law index approx. 3-3.5 over the entire volume. Second, the observed spectral activity could adequately be accounted for by the shrinking of the region of nonthermal electrons to the loop top and by the softening of the power-law spectrum of electrons in a time scale ranging 3-45 min depending on the event. Third, the extended microwave activity at lower frequencies is probably due to electrons trapped in the loop top where magnetic fields are low. Finally, we clarify the physical distinction between these large, extended microwave bursts and the gradual/post-microwave bursts often seen in weak events, both of which are characterized by long-period activity and broadband spectra.

Down-regulated PAR-2 is associated in part with interrupted melanosome transfer in pigmented basal cell epithelioma.

PubMed

Sakuraba, Kazuko; Hayashi, Nobukazu; Kawashima, Makoto; Imokawa, Genji

2004-08-01

In pigmented basal cell epithelioma (BCE), there seems to be an abnormal transfer of melanized melanosomes from proliferating melanocytes to basaloid tumor cells. In this study, the interruption of that melanosome transfer was studied with special respect to the altered function of a phagocytic receptor, protease-activated receptor (PAR)-2 in the basaloid tumor cells. We used electron microscopy to clarify the disrupted transfer at the ultrastructural level and then performed immunohistochemistry and reverse transcription-polymerase chain reaction (RT-PCR) to examine the regulation of a phagocytic receptor, PAR-2, expressed on basaloid tumor cells. Electron microscopic analysis revealed that basaloid tumor cells of pigmented BCE have a significantly lower population of melanosomes ( approximately 16.4%) than do normal keratinocytes located in the perilesional normal epidermis ( approximately 91.0%). In contrast, in pigmented seborrheic keratosis (SK), a similarly pigmented epidermal tumor, the distribution of melanin granules does not differ between the lesional ( approximately 93.9%) and the perilesional normal epidermis ( approximately 92.2 %), indicating that interrupted melanosome transfer occurs in BCE but not in all pigmented epithelial tumors. RT-PCR analysis demonstrated that the expression of PAR-2 mRNA transcripts in basaloid cells is significantly decreased in pigmented BCE compared with the perilesional normal epidermis. In contrast, in pigmented SK, where melanosome transfer to basaloid tumor cells is not interrupted, the expression of PAR-2 mRNA transcripts is comparable between the basaloid tumor cells and the perilesional normal epidermis. Immunohistochemistry demonstrated that basaloid cells in pigmented BCE have less immunostaining for PAR-2 than do keratinocytes in the perilesional normal epidermis whereas in pigmented SK, there is no difference in immunostaining for PAR-2 between the basaloid tumor and the perilesional normal epidermis. These findings suggest that the decreased expression of PAR-2 in the basaloid cells is associated in part with the observed interruption of melanosome transfer in pigmented BCE.

Resonant nuclear scattering of synchrotron radiation: Detector development and specular scattering from a thin layer of {sup 57}Fe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baron, A.Q.R.

1995-04-01

This thesis explores resonant nudear scattering of synchrotron radiation. An introductory chapter describes some useful concepts, such as speedup and coherent enhancement, in the context of some basic physical principles. Methods of producing highly monochromatic synchrotron beams usmg either electronic or nuclear scattering are also discussed. The body of the thesis concentrates on detector development and specular scattering from iynthetic layered materials. A detector employing n-dcrochannel plate electron multipliers is shown to have good ({approximately}50%) effidency for detecting 14.4 key x-rays incident at small ({approximately}0.5 degree) grazing angles onto Au or CsI photocathodes. However, being complicated to use, it wasmore » replaced with a large area (>=lan2) avalanche photodiode (APD) detector. The APD`s are simpler to use and have comparable (30--70%) efficiencies at 14.4 key, subnanosecond time resolution, large dynan-dc range (usable at rates up to {approximately}10{sup 8} photons/second) and low (<{approximately}0.01 cts/sec) background rates. Maxwell`s equations are used to derive the specular x-ray reflectivity of layered materials with resonant transitions and complex polarization dependencies. The effects of interfadal roughness are treated with some care, and the distorted wave Born approximation (DWBA) used to describe electronic scattering is generalized to the nuclear case. The implications of the theory are discussed in the context of grazing incidence measurements with emphasis on the kinematic and dynamical aspects of the scattering.« less

Junctional complexes in the inner cyst tissue of the cysticercoid of Hymenolepis diminuta (Cestoda).

PubMed

Richards, K S; Arme, C

1983-10-01

The inner cyst tissue development is anteriad and centripetal. The cells produce lamellar extensions which assume parallel alignment. The first contact points (approximately 4 days post-infection) establish heptalaminar (gap) junctions. Lamellar attenuation results in a decreased intercellular space, and at 5-6 days pentalaminar junctions (with fused outer plasmalemma leaflets to give an electron-dense, approximately 3 nm wide O-O line) occur. This is the first maturation (M1) stage. The O-O lines are permeable to lanthanum, and evidence of their possible transformation from heptalaminar junctions is presented. Continued lamellar attenuation, associated with scolex retraction and subsequent growth, results in cytoplasmic occlusion and contact between the inner leaflets of the same lamella. The resultant electron-dense I-I line is approximately 3 nm wide; the O-O line is now less electron-dense and thinner (approximately 2 nm). This final maturation (M2) stage, resembling vertebrate myelin, occurs over limited areas; closely adjacent regions either remaining at the M1 stage, or not displaying junctional complexes. Since in vivo and in vitro excystment can occur before the M2 stage, the inner cyst tissue is not considered to be protective against the definitive host. That the tissue may function in limiting nutrient flow, thus regulating the size of the presumptive adult, is discussed.

Electronic structure of PrBa2Cu3O7: A local-spin-density approximation with on-site Coulomb interaction

NASA Astrophysics Data System (ADS)

Biagini, M.; Calandra, C.; Ossicini, Stefano

1995-10-01

Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa2Cu3O7 (PBCO). We have performed linear muffin-tin orbital-atomic sphere approximation calculations, based on the local-spin-density approximation with on-site Coulomb correlation applied to Cu(1) and Cu(2) 3d states. We have found that inclusion of the on-site Coulomb interaction modifies qualitatively the electronic structure of PBCO with respect to the LSDA results, and gives Cu spin moments in good agreement with the experimental values. The Cu(2) upper Hubbard band lies about 1 eV above the Fermi energy, indicating a CuII oxidation state. On the other hand, the Cu(1) upper Hubbard band is located across the Fermi level, which implies an intermediate oxidation state for the Cu(1) ion, between CuI and CuII. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka et al., Phys. Rev. B 46, 5833 (1992)] and positron annihilation experiments [L. Hoffmann et al., Phys. Rev. Lett. 71, 4047 (1993)]. These results support the view of an extrinsic origin of the insulating character of PrBa2Cu3O7.

Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

PubMed

Kananenka, Alexei A; Zgid, Dominika

2017-11-14

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

Re-Active Passive devices for control of noise transmission through a panel

NASA Astrophysics Data System (ADS)

Carneal, James P.; Giovanardi, Marco; Fuller, Chris R.; Palumbo, Dan

2008-01-01

Re-Active Passive devices have been developed to control low-frequency (<1000 Hz) noise transmission through a panel. These devices use a combination of active, re-active, and passive technologies packaged into a single unit to control a broad frequency range utilizing the strength of each technology over its best suited frequency range. The Re-Active Passive device uses passive constrained layer damping to cover relatively high-frequency range (>150 Hz), reactive distributed vibration absorber to cover the medium-frequency range (50-200 Hz), and active control for controlling low frequencies (<150 Hz). The actuator was applied to control noise transmission through a panel mounted in the Transmission Loss Test Facility at Virginia Tech. Experimental results are presented for the bare panel, and combinations of passive treatment, reactive treatment, and active control. Results indicate that three Re-Active Passive devices were able to increase the overall broadband (15-1000 Hz) transmission loss by 9.4 dB. These three devices added a total of 285 g to the panel mass of 6.0 kg, or approximately 5%, not including control electronics.

Technique for evaluation of the strong potential Born approximation for electron capture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sil, N.C.; McGuire, J.H.

1985-04-01

A technique is presented for evaluating differential cross sections in the strong potential Born (SPB) approximation. Our final expression is expressed as a finite sum of one-dimensional integrals, expressible as a finite sum of derivatives of hypergeometric functions.

The dynamic range of LZ

NASA Astrophysics Data System (ADS)

Yin, J.

2016-02-01

The electronics of the LZ experiment, the 7-tonne dark matter detector to be installed at the Sanford Underground Research Facility (SURF), is designed to permit studies of physics where the energies deposited range from 1 keV of nuclear-recoil energy up to 3,000 keV of electron-recoil energy. The system is designed to provide a 70% efficiency for events that produce three photoelectrons in the photomultiplier tubes (PMTs). This corresponds approximately to the lowest energy threshold achievable in multi-tonne time-projection chambers, and drives the noise specifications for the front end. The upper limit of the LZ dynamic range is defined to accommodate the electroluminescence (S2) signals. The low-energy channels of the LZ amplifiers provide the dynamic range required for the tritium and krypton calibrations. The high-energy channels provide the dynamic range required to measure the activated Xe lines.

Atmospheric lifetime of SF5CF3

NASA Astrophysics Data System (ADS)

Takahashi, K.; Nakayama, T.; Matsumi, Y.; Solomon, S.; Gejo, T.; Shigemasa, E.; Wallington, T. J.

2002-08-01

The vacuum ultraviolet (VUV) absorption spectrum of SF5CF3 was measured over the range 106-200 nm. At 121.6 nm, σ(base e) = (7.8 +/- 0.6) × 10-18 cm2 molecule-1, in which quoted uncertainty includes two standard deviation from the least-square fit in the Beer-Lambert plot and our estimate of potential systematic errors associated with measurements of the reactant concentrations. The VUV spectrum and literature data for electron attachment and ion-molecule reactions were incorporated into a model of the stratosphere, mesosphere, and lower thermosphere. This information provides better constraints on the atmospheric lifetime and hence on the potential of this highly radiatively-active trace gas to influence the climate system. The atmospheric lifetime of SF5CF3 is dominated by dissociative electron attachment and is estimated to be approximately 950 years. Solar proton events could reduce this to a lower limit of 650 years.

The development and test of multi-anode microchannel array detector systems. Part 2: Soft X-ray detectors

NASA Technical Reports Server (NTRS)

Timothy, J. G.

1986-01-01

Detector systems based on the high gain microchannel plate (MCP) electron multiplier were used extensively for imaging at soft X-ray wavelengths both on the ground and in space. The latest pulse counting electronic readout systems provide zero readout noise, spatial resolutions (FWHM) of 25 microns or better and can determine the arrival times of detected photons to an accuracy of the order of 100 ns. These systems can be developed to produce detectors with active areas of 100 nm in diameter or greater. The use of CsI photocathodes produces very high detective quantum efficiencies at wavelengths between about 100 and 1A (approximately 0.1 to 10 keV) with moderate energy resolution. The operating characteristics of the different types of soft X-ray MCP detector systems are described and the prospects for future developments are discussed.

Synthesis and high catalytic properties of mesoporous Pt nanowire array by novel conjunct template method

NASA Astrophysics Data System (ADS)

Zhong, Yi; Xu, Cai-Ling; Kong, Ling-Bin; Li, Hu-Lin

2008-12-01

A novel conjunct template method for fabricating mesoporous Pt nanowire array through direct current (DC) electrodeposition of Pt into the pores of anodic aluminum oxide (AAO) template on Ti/Si substrate from hexagonal structured lyotropic liquid crystalline phase is demonstrated in this paper. The morphology and structure of as-prepared Pt nanowire array are characterized by field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM) and X-ray diffraction (XRD). The electrocatalytic properties of Pt nanowire array for methanol are also investigated in detail. The results indicate that Pt nanowire array has the unique mesoporous structure of approximate 40-50 nm in diameter, which resulted in the high surface area and greatly improved electrocatalytic activity for methanol. The mesoporous Pt nanowire array synthesized by the new conjunct template method has a very promising application in portable fuel cell power sources.

Behavior of ionospheric total electron content over Ankara. Final report, 1 January 1975--31 December 1977

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tulunay, Y.K.

1977-12-31

Total Electron Content (TEC) was determined between October, 1975 and August, 1976 from measurements of the Faraday rotation of a plane polarized wave transmitted at 140 MHz from the geostationary satellite ATS 6, located at approximately 35 deg E over the equator. The computed results are presented as diurnal variations for single days and monthly means. Maximum daytime TEC values were observed in April (about 20 x 10/sup 16/ el/sq m) and minimum in January (about 9 x 10/sup 16/ el/sq m); maximum night-time values were observed in January and February (about 3 x 10/sup 16/ el/sq m). The responsemore » of TEC to the high magnetic activity associated with substorms was found to depend greatly on the time of day when the storm occurred.« less

Lithium-assisted electrochemical welding in silicon nanowire battery electrodes.

PubMed

Karki, Khim; Epstein, Eric; Cho, Jeong-Hyun; Jia, Zheng; Li, Teng; Picraux, S Tom; Wang, Chunsheng; Cumings, John

2012-03-14

From in situ transmission electron microscopy (TEM) observations, we present direct evidence of lithium-assisted welding between physically contacted silicon nanowires (SiNWs) induced by electrochemical lithiation and delithiation. This electrochemical weld between two SiNWs demonstrates facile transport of lithium ions and electrons across the interface. From our in situ observations, we estimate the shear strength of the welded region after delithiation to be approximately 200 MPa, indicating that a strong bond is formed at the junction of two SiNWs. This welding phenomenon could help address the issue of capacity fade in nanostructured silicon battery electrodes, which is typically caused by fracture and detachment of active materials from the current collector. The process could provide for more robust battery performance either through self-healing of fractured components that remain in contact or through the formation of a multiconnected network architecture. © 2012 American Chemical Society

Van Allen Probes observation and modeling of chorus excitation and propagation during weak geomagnetic activities

DOE PAGES

He, Yihua; Xiao, Fuliang; Zhou, Qinghua; ...

2015-08-20

We report correlated data on nightside chorus waves and energetic electrons during two small storm periods: 1 November 2012 (Dst ≈ –45) and 14 January 2013 (Dst ≈ –18). The Van Allen Probes simultaneously observed strong chorus waves at locations L = 5.8 – 6.3, with a lower frequency band 0.1–0.5fce and a peak spectral density ~10 –4 nT 2/Hz. In the same period, the fluxes and anisotropy of energetic (~10–300 keV) electrons were greatly enhanced in the interval of large negative interplanetary magnetic field Bz. Using a bi-Maxwellian distribution to model the observed electron distribution, we perform ray tracingmore » simulations to show that nightside chorus waves are indeed produced by the observed electron distribution with a peak growth for a field-aligned propagation approximately between 0.3f ce and 0.4f ce, at latitude <7°. Moreover, chorus waves launched with initial normal angles either θ < 90° or > 90° propagate along the field either northward or southward and then bounce back either away from Earth for a lower frequency or toward Earth for higher frequencies. The current results indicate that nightside chorus waves can be excited even during weak geomagnetic activities in cases of continuous injection associated with negative Bz. Furthermore, we examine a dayside event during a small storm C on 8 May 2014 (Dst ≈ –45) and find that the observed anisotropic energetic electron distributions potentially contribute to the generation of dayside chorus waves, but this requires more thorough studies in the future.« less

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

NASA Astrophysics Data System (ADS)

Lewis, D. K.; Matsubara, M.; Bellotti, E.; Sharifzadeh, S.

2017-12-01

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2-0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.

Multi-Beam Radio Frequency (RF) Aperture Arrays Using Multiplierless Approximate Fast Fourier Transform (FFT)

DTIC Science & Technology

2017-08-01

filtering, correlation and radio- astronomy . In this report approximate transforms that closely follow the DFT have been studied and found. The approximate...communications, data networks, sensor networks, cognitive radio, radar and beamforming, imaging, filtering, correlation and radio- astronomy . FFTs efficiently...public release; distribution is unlimited. 4.3 Digital Hardware and Design Architectures Collaboration for Astronomy Signal Processing and Electronics

Interior, building 810, view to west from approximately midhangar. Area ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Interior, building 810, view to west from approximately mid-hangar. Area of photo encompasses approximately 1/4 of the interior space, with the KC-10 tanker aircraft and the figures beneath it giving an idea of scale, 90mm lens plus electronic flash fill lightening. - Travis Air Force Base, B-36 Hangar, Between Woodskill Avenue & Ellis, adjacent to Taxiway V & W, Fairfield, Solano County, CA

Final Scientific/Technical Report (DE-FG02-05ER46201)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Car, Roberto

The research supported by this grant focused on the quantum mechanical theory of the electrons in materials and molecules. Progress was made in dealing with electronic correlation effects in the ground state energy of molecular systems, and with topological concepts to classify the electronic state of molecules and materials, including excitation and transport properties. The physical and chemical properties of molecules and materials derive from their electronic structure, but the latter cannot be calculated exactly even with the most powerful computers because the computational cost of solving the exact equations of quantum mechanics increases exponentially with the number of electrons.more » The exponential cost originates from the correlations among the electrons that repel each other via Coulombic forces. In this project we have developed a new functional approximation for the ground state electronic energy that includes explicitly, and in a controllable way, the effects of the interelectronic correlations. In addition we have further developed topological concepts for classifying the electronic states of periodic ring molecules and solids. Topological concepts are very powerful because they allow us to predict subtle properties of materials and molecules using very general geometrical properties of the electron wavefunctions that do not depend on the quantitative details of the electronic interactions, which are very difficult to calculate with high accuracy. The development of a new class of controlled functional approximations for the ground state energy of molecules and materials was the main goal of the project. It has been fulfilled with the formulation of the occupation-probabilities natural orbital functional theory (OP-NOFT). This approach introduces new theoretical concepts but practical application has proved to be harder than anticipated. So far it has been utilized only at its lowest level of approximation in the context of relatively small molecules (with up to 16 atoms). The study of topological properties of the electron wavefunctions in materials was not proposed in the original proposal but was prompted during the funding period by our interaction with leading experimental groups in materials chemistry and physics at Princeton University.« less

Bcl-2△21 and Ac-DEVD-CHO Inhibit Death of Wheat Microspores

PubMed Central

Sinha, Rakesh K.; Pospíšil, Pavel; Maheshwari, Priti; Eudes, François

2016-01-01

Microspore cell death and low green plant production efficiency are an integral obstacle in the development of doubled haploid production in wheat. The aim of the current study was to determine the effect of anti-apoptotic recombinant human B-cell lymphoma-2 (Bcl-2△21) and caspase-3-inhibitor (Ac-DEVD-CHO) in microspore cell death in bread wheat cultivars AC Fielder and AC Andrew. Induction medium containing Bcl-2△21 and Ac-DEVD-CHO yielded a significantly higher number of viable microspores, embryo-like structures and total green plants in wheat cultivars AC Fielder and AC Andrew. Total peroxidase activity was lower in Bcl-2△21 treated microspore cultures at 96 h of treatment compared to control and Ac-DEVD-CHO. Electron paramagnetic resonance study of total microspore protein showed a different scavenging activity for Bcl-2△21 and Ac-DEVD-CHO. Bcl-2△21 scavenged approximately 50% hydroxyl radical (HO•) formed, whereas Ac-DEVD-CHO scavenged approximately 20% of HO•. Conversely, reduced caspase-3-like activities were detected in the presence of Bcl-2△21 and Ac-DEVD-CHO, supporting the involvement of Bcl-2△21 and Ac-DEVD-CHO in increasing microspore viability by reducing oxidative stress and caspase-3-like activity. Our results indicate that Bcl-2△21 and Ac-DEVD-CHO protects cells from cell death following different pathways. Bcl-2△21 prevents cell damage by detoxifying HO• and suppressing caspase-3-like activity, while Ac-DEVD-CHO inhibits the cell death pathways by modulating caspase-like activity. PMID:28082995

Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn-Sham Potentials.

PubMed

Komsa, Darya N; Staroverov, Viktor N

2016-11-08

Standard density-functional approximations often incorrectly predict that heteronuclear diatomic molecules dissociate into fractionally charged atoms. We demonstrate that these spurious charges can be eliminated by adapting the shape-correction method for Kohn-Sham potentials that was originally introduced to improve Rydberg excitation energies [ Phys. Rev. Lett. 2012 , 108 , 253005 ]. Specifically, we show that if a suitably determined fraction of electron charge is added to or removed from a frontier Kohn-Sham orbital level, the approximate Kohn-Sham potential of a stretched molecule self-corrects by developing a semblance of step structure; if this potential is used to obtain the electron density of the neutral molecule, charge delocalization is blocked and spurious fractional charges disappear beyond a certain internuclear distance.

Optical study of the free-carrier response of LaTiO3/SrTiO3 superlattices.

PubMed

Seo, S S A; Choi, W S; Lee, H N; Yu, L; Kim, K W; Bernhard, C; Noh, T W

2007-12-31

We used infrared spectroscopic ellipsometry to investigate the electronic properties of LaTiO_{3}/SrTiO_{3} superlattices (SLs). Our results indicated that, independent of the SL periodicity and individual layer thickness, the SLs exhibited a Drude metallic response with sheet carrier density per interface approximately 3x10;{14} cm;{-2}. This is probably due to the leakage of d electrons at interfaces from the Mott insulator LaTiO3 to the band insulator SrTiO3. We observed a carrier relaxation time approximately 35 fs and mobility approximately 35 cm;{2} V-1 s;{-1} at 10 K, and an unusual temperature dependence of carrier density that was attributed to the dielectric screening of quantum paraelectric SrTiO3.

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buda, I. G.; Lane, C.; Barbiellini, B.

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

Elastic scattering of low-energy electrons by nitromethane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lopes, A. R.; D'A Sanchez, S.; Bettega, M. H. F.

2011-06-15

In this work, we present integral, differential, and momentum transfer cross sections for elastic scattering of low-energy electrons by nitromethane, for energies up to 10 eV. We calculated the cross sections using the Schwinger multichannel method with pseudopotentials, in the static-exchange and in the static-exchange plus polarization approximations. The computed integral cross sections show a {pi}* shape resonance at 0.70 eV in the static-exchange-polarization approximation, which is in reasonable agreement with experimental data. We also found a {sigma}* shape resonance at 4.8 eV in the static-exchange-polarization approximation, which has not been previously characterized by the experiment. We also discuss howmore » these resonances may play a role in the dissociation process of this molecule.« less

Second derivatives for approximate spin projection methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Lee M.; Hratchian, Hrant P., E-mail: hhratchian@ucmerced.edu

2015-02-07

The use of broken-symmetry electronic structure methods is required in order to obtain correct behavior of electronically strained open-shell systems, such as transition states, biradicals, and transition metals. This approach often has issues with spin contamination, which can lead to significant errors in predicted energies, geometries, and properties. Approximate projection schemes are able to correct for spin contamination and can often yield improved results. To fully make use of these methods and to carry out exploration of the potential energy surface, it is desirable to develop an efficient second energy derivative theory. In this paper, we formulate the analytical secondmore » derivatives for the Yamaguchi approximate projection scheme, building on recent work that has yielded an efficient implementation of the analytical first derivatives.« less

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

DOE PAGES

Buda, I. G.; Lane, C.; Barbiellini, B.; ...

2017-03-23

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz

NASA Astrophysics Data System (ADS)

de Melo, Pedro Miguel M. C.; Marini, Andrea

2016-04-01

We present a full ab initio description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach, the quantized nature of the electromagnetic field as well as of the nuclear oscillations is fully taken into account. The result is a set of integrodifferential equations, written on the Keldysh contour, for the Green's functions of electrons, phonons, and photons where the different kinds of interactions are merged together. We then concentrate on the electronic dynamics in order to reduce the problem to a computationally feasible approach. By using the generalized Baym-Kadanoff ansatz and the completed collision approximation, we introduce a series of efficient but controllable approximations. In this way, we reduce all equations to a set of decoupled equations for the density matrix that describe all kinds of static and dynamical correlations. The final result is a coherent, general, and inclusive scheme to calculate several physical quantities: carrier dynamics, transient photoabsorption, and light emission, all of which include, at the same time, electron-electron, electron-phonon, and electron-photon interactions. We further discuss how all these observables can be easily calculated within the present scheme using a fully atomistic ab initio approach.

High-resolution electron microscope

NASA Technical Reports Server (NTRS)

Nathan, R.

1977-01-01

Employing scanning transmission electron microscope as interferometer, relative phases of diffraction maximums can be determined by analysis of dark field images. Synthetic aperture technique and Fourier-transform computer processing of amplitude and phase information provide high resolution images at approximately one angstrom.

Nano-fEM: protein localization using photo-activated localization microscopy and electron microscopy.

PubMed

Watanabe, Shigeki; Richards, Jackson; Hollopeter, Gunther; Hobson, Robert J; Davis, Wayne M; Jorgensen, Erik M

2012-12-03

Mapping the distribution of proteins is essential for understanding the function of proteins in a cell. Fluorescence microscopy is extensively used for protein localization, but subcellular context is often absent in fluorescence images. Immuno-electron microscopy, on the other hand, can localize proteins, but the technique is limited by a lack of compatible antibodies, poor preservation of morphology and because most antigens are not exposed to the specimen surface. Correlative approaches can acquire the fluorescence image from a whole cell first, either from immuno-fluorescence or genetically tagged proteins. The sample is then fixed and embedded for electron microscopy, and the images are correlated (1-3). However, the low-resolution fluorescence image and the lack of fiducial markers preclude the precise localization of proteins. Alternatively, fluorescence imaging can be done after preserving the specimen in plastic. In this approach, the block is sectioned, and fluorescence images and electron micrographs of the same section are correlated (4-7). However, the diffraction limit of light in the correlated image obscures the locations of individual molecules, and the fluorescence often extends beyond the boundary of the cell. Nano-resolution fluorescence electron microscopy (nano-fEM) is designed to localize proteins at nano-scale by imaging the same sections using photo-activated localization microscopy (PALM) and electron microscopy. PALM overcomes the diffraction limit by imaging individual fluorescent proteins and subsequently mapping the centroid of each fluorescent spot (8-10). We outline the nano-fEM technique in five steps. First, the sample is fixed and embedded using conditions that preserve the fluorescence of tagged proteins. Second, the resin blocks are sectioned into ultrathin segments (70-80 nm) that are mounted on a cover glass. Third, fluorescence is imaged in these sections using the Zeiss PALM microscope. Fourth, electron dense structures are imaged in these same sections using a scanning electron microscope. Fifth, the fluorescence and electron micrographs are aligned using gold particles as fiducial markers. In summary, the subcellular localization of fluorescently tagged proteins can be determined at nanometer resolution in approximately one week.

Preparation of PVA membrane for immobilization of GOD for glucose biosensor.

PubMed

Kumar, Jitendra; D'Souza, S F

2008-03-15

A membrane was prepared using polyvinyl alcohol (PVA) with low and high degree of polymerization (DOP), acetone, benzoic acid (BA) and was cross-linked by UV treatment. Membrane composition was optimized on the basis of swelling index. Membrane prepared with 12% low DOP and 8% high DOP of PVA, 2% BA, dissolved in buffer containing 20% acetone and cross-linked with UV treatment exhibited lower swelling index. Fourier transform infrared (FTIR) study of the membranes showed appearance of a strong band at approximately 2337 cm(-1) when UV was used for cross-linking in the presence of benzoic acid. Scanning electron microscope (SEM) study revealed that membrane cross-linked with UV treatment was smoother. Glucose oxidase (GOD)-PVA membrane was associated with the dissolved oxygen (DO) probe for biosensor reading. Glucose was detected on the basis of depletion of oxygen, when immobilized GOD oxidizes glucose to gluconolactone. A wide detection range, 0.9-225 mg/dl was estimated from the linear range of calibration plot of biosensor reading. Membranes were reused for 32 reactions without significant loss of activity and stored for 30 days (approximately 90% activity) at 4 degrees C. Membranes were also used with real blood samples.

Cry8Ca2-containing layer-by-layer microcapsules for the pH-controlled release of crystal protein.

PubMed

Li, Feng; Yan, Yue; Wang, Dandan; Zhang, Jie; Guo, Shuyuan

2014-01-01

To extend the activity of crystal proteins by protection from environmental stress, we developed a new type of microcapsule containing Cry8Ca2 protoxins. Layer-by-layer (LbL) microcapsules containing Cry8Ca2 were successfully prepared for the first time by the alternate deposition of poly(acrylic acid) (PAH) and Cry8Ca2 at pH 6 on the surface of poly(styrene sulphonate) (PSS)-doped CaCO3 microbeads. Scanning electron microscopy (SEM) photos showed that microparticles were spherical in shape, approximately 2 μm in diameter. After removing the templates, the loading results were observed with a confocal laser scattering microscope (CLSM) by using fluorescein-labelled Cry8Ca2. The Cry8Ca2 protoxins were released from the microcapsules when they were exposed to a pH higher than 6 due to the loss of the electrostatic attraction. The microcapsules displayed resistance to proteinase K. Bioassay result demonstrated that the microcapsules with Cry8Ca2 displayed approximately equivalent insecticidal activity to the larvae of Anomala corpulenta compared to the free Cry8Ca2.

Feynman Path Integral Approach to Electron Diffraction for One and Two Slits: Analytical Results

ERIC Educational Resources Information Center

Beau, Mathieu

2012-01-01

In this paper we present an analytic solution of the famous problem of diffraction and interference of electrons through one and two slits (for simplicity, only the one-dimensional case is considered). In addition to exact formulae, various approximations of the electron distribution are shown which facilitate the interpretation of the results.…

Development of an "Alert Framework" Based on the Practices in the Medical Front.

PubMed

Sakata, Takuya; Araki, Kenji; Yamazaki, Tomoyoshi; Kawano, Koichi; Maeda, Minoru; Kushima, Muneo; Araki, Sanae

2018-05-09

At the University of Miyazaki Hospital (UMH), we have accumulated and semantically structured a vast amount of medical information since the activation of the electronic health record system approximately 10 years ago. With this medical information, we have decided to develop an alert system for aiding in medical treatment. The purpose of this investigation is to not only to integrate an alert framework into the electronic heath record system, but also to formulate a modeling method of this knowledge. A trial alert framework was developed for the staff in various occupational categories at the UMH. Based on findings of subsequent interviews, a more detailed and upgraded alert framework was constructed, resulting in the final model. Based on our current findings, an alert framework was developed with four major items. Based on the analysis of the medical practices from the trial model, it has been concluded that there are four major risk patterns that trigger the alert. Furthermore, the current alert framework contains detailed definitions which are easily substituted into the database, leading to easy implementation of the electronic health records.

A Panel Prototype for the Mu2e Straw Tube Tracker at Fermilab

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lucà, Alessandra

The Mu2e experiment will search for coherent, neutrino-less conversion of muons into electrons in the Coulomb field of an aluminum nucleus with a sensitivity of four orders of magnitude better than previous experiments. The signature of this process is an electron with energy nearly equal to the muon mass. Mu2e relies on a precision (0.1%) measurement of the outgoing electron momentum to separate signal from background. In order to achieve this goal, Mu2e has chosen a very low-mass straw tracker, made of 20,736 5 mm diameter thin-walled (15more » $$\\mu$$m) Mylar straws, held under tension to avoid the need for supports within the active volume, and arranged in an approximately 3 m long by 0.7 m radius cylinder, operated in vacuum and a 1 T magnetic field. Groups of 96 straws are assembled into modules, called panels. We present the prototype and the assembly procedure for a Mu2e tracker panel built at Fermilab« less

Structural and catalytic characterization of a heterovalent Mn(II)Mn(III) complex that mimics purple acid phosphatases.

PubMed

Smith, Sarah J; Riley, Mark J; Noble, Christopher J; Hanson, Graeme R; Stranger, Robert; Jayaratne, Vidura; Cavigliasso, Germán; Schenk, Gerhard; Gahan, Lawrence R

2009-11-02

The binuclear heterovalent manganese model complex [Mn(II)Mn(III)(L1)(OAc)(2)] ClO(4) x H(2)O (H(2)L1 = 2-(((3-((bis(pyridin-2-ylmethyl)amino)methyl)-2-hydroxy-5-methylbenzyl)(pyridin-2-ylmethyl)amino)-methyl)phenol) has been prepared and studied structurally, spectroscopically, and computationally. The magnetic and electronic properties of the complex have been related to its structure. The complex is weakly antiferromagnetically coupled (J approximately -5 cm(-1), H = -2J S(1) x S(2)) and the electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectra identify the Jahn-Teller distortion of the Mn(III) center as predominantly a tetragonal compression, with a significant rhombic component. Electronic structure calculations using density functional theory have confirmed the conclusions derived from the experimental investigations. In contrast to isostructural M(II)Fe(III) complexes (M = Fe, Mn, Zn, Ni), the Mn(II)Mn(III) system is bifunctional possessing both catalase and hydrolase activities, and only one catalytically relevant pK(a) (= 8.2) is detected. Mechanistic implications are discussed.

UV and X-ray Evolution of AR12230 as Observed with IRIS and FOXSI-II

NASA Astrophysics Data System (ADS)

Ryan, Daniel; Christe, Steven; Glesener, Lindsay; Vievering, Julie; Krucker, Sam; Ishikawa, Shin-Nosuke

2017-08-01

We present a multi-spectral and spatio-temporal analysis of AR12230 using both UV and X-ray spectroscopic imaging obtained as part of a coordinated observing campaign on 11 December 2014. The campaign involved IRIS (Interface Region Imaging Spectrometer) -- which provides both UV imaging and slit spectrograph observations of optically thick chromospheric and transition region emission -- and FOXSI-II (Focusing Optics X-ray Solar Imager) -- the second in a series of sounding rocket flights which combines grazing incidence direct focusing optics to produce solar X-ray spectroscopic imaging in the range 4-15keV. The active region exhibits a prolonged compact brightening in the IRIS 1330 A and 1400 A slit-jaw channels near the center of the active region throughout the duration of the observations. In the early phase of the observations FOXSI-II shows an X-ray source approximately 20x20 arcsec centered at the same location. The X-ray spectra show the presence of hot (~8 MK) thermal plasma and is suggestive of the presence of non-thermal electrons.. Later, two additional transient, spatially extended, simultaneous brightenings are observed, one of which was captured by the IRIS slit spectrograph. We combine these observations to explore the evolution and topology of the active region. Hydrodynamic modeling of the chromosphere is used to place a limit on the amount of non-thermal electrons required to produce the observed UV emission. This result is then compared to the limit inferred from the FOXSI-II X-ray spectra. Thus, we explore the role of non-thermal electrons and hydrodynamics in the energization and evolution of plasma in active regions.

Evolution of relativistic outer belt electrons during extended quiescent period

NASA Astrophysics Data System (ADS)

Jaynes, A. N.; Li, X.; Schiller, Q.; Blum, L. W.; Tu, W.; Malaspina, D.; Turner, D.; Baker, D. N.; Kanekal, S. G.; Blake, J. B.; Wygant, J. R.

2013-12-01

To effectively study loss due to precipitation of relativistic electron fluxes in the radiation belt, it is necessary to isolate this loss from the Dst effect and magnetopause shadowing by studying loss during a time of relatively quiet geomagnetic activity. We present a study of the slow decay of 200 keV - 2 MeV electron populations in the outer radiation belt during an extended quiescent period from ~15 Dec 2012 - 10 Jan 2013, wherein Dst never extended below -25 nT. We incorporate particle measurements from the Relativistic Electron and Proton Telescope integrated little experiment (REPTile) onboard the Colorado Student Space Weather Experiment (CSSWE) CubeSat with measurements from the Relativistic Electron Proton Telescope (REPT) and the Magnetic Electron Ion Spectrometer (MagEIS) on the Van Allen Probes twin spacecraft to understand the evolution of the electron populations across pitch angle and energy. First, we present REPTile measurements of the precipitating populations (along with trapped & quasi-trapped) at a low-earth orbit, offering a view into the loss cone that is not as easily resolved using only the Van Allen Probes. Electron loss to the atmosphere during this event is quantified through use of a precipitation loss model, using the REPTile measurements. Additionally, phase space densities are derived using pitch-angle-resolved flux data from the REPT and MagEIS instruments, as well as from THEMIS SST data. Finally, we present the net loss effect on the outer radiation belt content during this time, by incorporating the modeled precipitation loss (from REPTile measurements) with Van Allen Probes electron flux data. Hiss and chorus wave data, along with approximate plasmapause location, from Van Allen Probes' Electric Field and Waves Suite (EFW) completes the picture by suggesting mechanisms for the precipitation loss of relativistic electrons during quiet time.

Channel length dependence of negative-bias-illumination-stress in amorphous-indium-gallium-zinc-oxide thin-film transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Um, Jae Gwang; Mativenga, Mallory; Jang, Jin, E-mail: jjang@khu.ac.kr

2015-06-21

We have investigated the dependence of Negative-Bias-illumination-Stress (NBIS) upon channel length, in amorphous-indium-gallium-zinc-oxide (a-IGZO) thin-film transistors (TFTs). The negative shift of the transfer characteristic associated with NBIS decreases for increasing channel length and is practically suppressed in devices with L = 100-μm. The effect is consistent with creation of donor defects, mainly in the channel regions adjacent to source and drain contacts. Excellent agreement with experiment has been obtained by an analytical treatment, approximating the distribution of donors in the active layer by a double exponential with characteristic length L{sub D} ∼ L{sub n} ∼ 10-μm, the latter being the electron diffusion length. The model alsomore » shows that a device with a non-uniform doping distribution along the active layer is in all equivalent, at low drain voltages, to a device with the same doping averaged over the active layer length. These results highlight a new aspect of the NBIS mechanism, that is, the dependence of the effect upon the relative magnitude of photogenerated holes and electrons, which is controlled by the device potential/band profile. They may also provide the basis for device design solutions to minimize NBIS.« less

Rapid-mix and chemical quench studies of ferredoxin-reduced stearoyl-acyl carrier protein desaturase.

PubMed

Lyle, Karen S; Haas, Jeffrey A; Fox, Brian G

2003-05-20

Stearoyl-ACP Delta9 desaturase (Delta9D) catalyzes the NADPH- and O(2)-dependent insertion of a cis double bond between the C9 and C10 positions of stearoyl-ACP (18:0-ACP) to produce oleoyl-ACP (18:1-ACP). This work revealed the ability of reduced [2Fe-2S] ferredoxin (Fd) to act as a catalytically competent electron donor during the rapid conversion of 18:0-ACP into 18:1-ACP. Experiments on the order of addition for substrate and reduced Fd showed high conversion of 18:0-ACP to 18:1-ACP (approximately 95% per Delta9D active site in a single turnover) when 18:0-ACP was added prior to reduced Fd. Reactions of the prereduced enzyme-substrate complex with O(2) and the oxidized enzyme-substrate complex with reduced Fd were studied by rapid-mix and chemical quench methods. For reaction of the prereduced enzyme-substrate complex, an exponential burst phase (k(burst) = 95 s(-1)) of product formation accounted for approximately 90% of the turnover expected for one subunit in the dimeric protein. This rapid phase was followed by a slower phase (k(linear) = 4.0 s(-1)) of product formation corresponding to the turnover expected from the second subunit. For reaction of the oxidized enzyme-substrate complex with excess reduced Fd, a slower, linear rate (k(obsd) = 3.4 s(-1)) of product formation was observed over approximately 1.5 turnovers per Delta9D active site potentially corresponding to a third phase of reaction. An analysis of the deuterium isotope effect on the two rapid-mix reaction sequences revealed only a modest effect on k(burst) ((D)k(burst) approximately 1.5) and k(linear) (D)k(linear) approximately 1.4), indicating C-H bond cleavage does not contribute significantly to the rate-limiting steps of pre-steady-state catalysis. These results were used to assemble and evaluate a minimal kinetic model for Delta9D catalysis.

Improvement in Titanium Complexes Bearing Schiff Base Ligands in the Ring-Opening Polymerization of L-Lactide: A Dinuclear System with Hydrazine-Bridging Schiff Base Ligands.

PubMed

Tseng, Hsi-Ching; Chen, Hsing-Yin; Huang, Yen-Tzu; Lu, Wei-Yi; Chang, Yu-Lun; Chiang, Michael Y; Lai, Yi-Chun; Chen, Hsuan-Ying

2016-02-15

A series of titanium (Ti) complexes bearing hydrazine-bridging Schiff base ligands were synthesized and investigated as catalysts for the ring-opening polymerization (ROP) of L-lactide (LA). Complexes with electron withdrawing or steric bulky groups reduced the catalytic activity. In addition, the steric bulky substituent on the imine groups reduced the space around the Ti atom and then reduced LA coordination with Ti atom, thereby reducing catalytic activity. All the dinuclear Ti complexes exhibited higher catalytic activity (approximately 10-60-fold) than mononuclear L(Cl-H)-TiOPr2 did. The strategy of bridging dinuclear Ti complexes with isopropoxide groups in the ROP of LA was successful, and adjusting the crowded heptacoordinated transition state by the bridging isopropoxide groups may be the key to our successful strategy.

Kinetics of copper nanoparticle precipitation in phosphate glass: an isothermal plasmonic approach.

PubMed

Sendova, Mariana; Jiménez, José A; Smith, Robert; Rudawski, Nicholas

2015-01-14

The kinetics of copper nanoparticle (NP) precipitation in melt-quenched barium-phosphate glass has been studied by in situ isothermal optical micro-spectroscopy. A spectroscopically based approximation technique is proposed to obtain information about the activation energies of nucleation and growth in a narrow temperature range (530-570 °C). Pre-plasmonic and plasmonic NP precipitation stages are identified separated in time. The process as a whole is discussed employing classical nucleation/growth theory and the Kolmogorov-Johnson-Mehl-Avrami phase change model. Activation energies of 3.9(7) eV and 2.6(5) eV have been estimated for the pre-plasmonic and plasmonic spectroscopically assessed stages, respectively. High resolution transmission electron microscopy, differential scanning calorimetry, and Raman spectroscopy were used as complementary techniques for studying the nanoparticulate phase and glass host structure. An empirical linear dependence of the diffusion activation energy on the glass transition temperature with broad applicability is suggested.

SCATHA measurements of electron lifetimes at 5 < L < 8

NASA Astrophysics Data System (ADS)

Su, Y.; Ginet, G. P.; Starks, M. J.; O'Brien, T. P.; Roth, C. J.

2011-12-01

It is well known that the outer radiation belt is highly dynamic due to an imbalance between acceleration and loss processes, particularly during enhanced magnetic activity. Many loss mechanisms have been suggested since the beginning of space age, such as Coulomb collisions with atmospheric constituents, lightning generated whistler waves, man-made VLF transmitter signals, plasmaspheric hiss, chorus waves, electromagnetic ion cyclotron waves, and magnetopause shadowing. The electron lifetime is associated with loss processes, and is important in determination of pitch angle diffusion rates. Electron lifetimes have been studied by many satellites, such as SAMPEX, HEO, GOES, POLAR, Akebono, CRRES, SAC-C, DEMETER, and etc. We will reanalyze an old dataset from Spacecraft Charging AT High Altitudes (SCATHA) to determine the electron lifetime at 5 < L < 8. SCATHA was a NASA/Air Force satellite launched in early 1979 and the mission lasted approximately 10 year. It was placed in a near-synchronous, near-equatorial earth orbit with an inclination of 8.5 degree. The SC3 spectrometer measured the fluxes and pitch-angle distributions of the energetic electrons in the energy range 50 keV to 5 MeV. Although only a small fraction of data were fully analyzed, we take advantage of a relatively large dataset to systematically determine the decay timescales as function of L-shell, electron energy, and pitch angle during magnetically disturbed periods. Initial results indicate that the electron lifetime decrease with increasing L. In addition, the lifetime increases with increasing electron energy at L < 6.5, especially for low energy channels (0.06-0.45 MeV). We will also compare our results with previous publications.

Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

PubMed

Sharpe, Daniel J; Levy, Mel; Tozer, David J

2018-02-13

Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential, which must be approximated. In the present study, density scaling homogeneity considerations are used to facilitate DEKS calculations on a series of atoms and molecules, leading to three nonlocal approximations to the shifted potential. The first two rely on preliminary Kohn-Sham calculations using a standard generalized gradient approximation (GGA) exchange-correlation functional and the results illustrate the benefit of describing the dominant Hartree component of the shift exactly. A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

Pseudostate methods and differential cross sections for antiproton ionization of atomic hydrogen and helium

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGovern, M.; Walters, H. R. J.; Assafrao, D.

2010-03-15

A relaxed form of a recent impact parameter coupled pseudostate approximation of McGovern et al. [Phys. Rev. A 79, 042707 (2009)] for calculating differential ionization cross sections is proposed. This greatly eases the computational burden in cases where a range of ejected electron energies has to be considered. The relaxed approximation is tested against exact first Born calculations for antiproton impact on H and nonperturbatively for the highly nonperturbative system of Au{sup 53+} incident upon He. The approximation performs well in these tests. It is shown how, with a little further approximation, the relaxed theory leads to a widely usedmore » prescription for the total ionization cross section. Results for differential ionization of H and He by antiprotons are presented. These reveal the growing dominance of the interaction between the antiproton and the target nucleus at low impact energies and show the changing importance of the role of the postcollisional interaction between the antiproton and the ejected electron.« less

Electron Scattering by High-Frequency Whistler Waves at Earth's Bow Shock

NASA Technical Reports Server (NTRS)

Oka, M.; Wilson, L. B., III; Phan, T. D.; Hull, A. J.; Amano, T.; Hoshino, M.; Argall, M. R.; Le Contel, O.; Agapitov, O.; Gersham, D. J.;

Hot-electron thermocouple and the diffusion thermopower of two-dimensional electrons in GaAs.

PubMed

Chickering, W E; Eisenstein, J P; Reno, J L

2009-07-24

A simple hot-electron thermocouple is realized in a two-dimensional electron system (2DES) and used to measure the diffusion thermopower of the 2DES at zero magnetic field. This hot-electron technique, which requires no micron-scale patterning of the 2DES, is much less sensitive than conventional methods to phonon-drag effects. Our thermopower results are in good agreement with the Mott formula for diffusion thermopower for temperatures up to T approximately 2 K.

A distorted-wave methodology for electron-ion impact excitation - Calculation for two-electron ions

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Temkin, A.

1977-01-01

A distorted-wave program is being developed for calculating the excitation of few-electron ions by electron impact. It uses the exchange approximation to represent the exact initial-state wavefunction in the T-matrix expression for the excitation amplitude. The program has been implemented for excitation of the 2/1,3/(S,P) states of two-electron ions. Some of the astrophysical applications of these cross sections as well as the motivation and requirements of the calculational methodology are discussed.

Electronic structure studies of La2CuO4

NASA Astrophysics Data System (ADS)

Wachs, A. L.; Turchi, P. E. A.; Jean, Y. C.; Wetzler, K. H.; Howell, R. H.; Fluss, M. J.; Harshman, D. R.; Remeika, J. P.; Cooper, A. S.; Fleming, R. M.

1988-07-01

We report results of positron-electron momentum-distribution measurements of single-crystal La2CuO4 using two-dimensional angular correlation of positron-annihilation-radiation techniques. The data contain two components: a large (~85%), isotropic corelike electron contribution and a remaining, anisotropic valence-electron contribution modeled using a linear combination of atomic orbitals-molecular orbital method and a localized ion scheme, within the independent-particle model approximation. This work suggests a ligand-field Hamiltonian to be justified for describing the electronic properties of perovskite materials.

Plasma waves at comet 67P/Churyumov-Gerasimenko: in the diamagnetic cavity and outside it

NASA Astrophysics Data System (ADS)

Gunell, Herbert; Altwegg, Kathrin; Cessateur, Gaël; De Keyser, Johan; Dhooghe, Frederik; Eriksson, Anders; Gibbons, Andrew; Glassmeier, Karl-Heinz; Goetz, Charlotte; Karlsson, Tomas; Hamrin, Maria; Henri, Pierre; Maggiolo, Romain; Nilsson, Hans; Odelstad, Elias; Rubin, Martin; Wedlund, Cyril Simon; Stenberg Wieser, Gabriella; Tzou, Chia-Yu; Vallieres, Xavier

2017-04-01

We present observations of waves at Comet 67P/Churyumov-Gerasimenko performed on 20 January 2015, when the activity of the comet was low, and in July and August 2015 when the activity had increased and the Rosetta spacecraft passed through the diamagnetic cavity several times. We use distribution functions obtained by the Ion Composition Analyser of the Rosetta Plasma Consortium (RPC-ICA) and electron temperature estimates from the Langmuir Probes (RPC-LAP) to compute dispersion relations for waves on the ion timescale, and we compare the results to spectra obtained by RPC-LAP. On 20 January 2015, at low activity, peaks of the wave spectra appeared at frequencies near 500 Hz, and we identify these waves as ion acoustic. We performed cross-calibrations between RPC-ICA, RPC-LAP, and the Mutual Impedance Probe (RPC-MIP) in order to determine the plasma density. Matching the dispersion relations to the wave observations also helps us estimating the density. We explore the relationship between the waves, the ion distribution functions, and the neutral density, which was measured by the ROSINA-COPS instrument. It is found that when the waves are seen, the ion temperature is low (approximately 0.01 eV). At times the ion temperature is higher (approximately 1 eV), approaching the electron temperature, which leads to strong damping of the ion acoustic waves. This happens when the neutral density is high, suggesting that the ions are heated by being accelerated by the solar wind electric field and scattered in collisions with the neutrals. These results are compared to measurements of wave spectra when Rosetta was inside the diamagnetic cavity in July and August 2015. In the cavity, the plasma is effectively unmagnetised. We identify cavity passages using the magnetometer RPC-MAG. The waves are analysed in the same way as in the earlier measurements outside the cavity, and the two cases are compared.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Starrett, C. E.; Saumon, D.

Here, we present an approximation for calculating the equation of state (EOS) of warm and hot dense matter that is built on the previously published pseudoatom molecular dynamics (PAMD) model of dense plasmas [Starrett et al., Phys. Rev. E 91, 013104 (2015)]. And while the EOS calculation with PAMD was previously limited to orbital-free density functional theory (DFT), the new approximation presented here allows a Kohn-Sham DFT treatment of the electrons. The resulting EOS thus includes a quantum mechanical treatment of the electrons with a self-consistent model of the ionic structure, while remaining tractable at high temperatures. The method ismore » validated by comparisons with pressures from ab initio simulations of Be, Al, Si, and Fe. The EOS in the Thomas-Fermi approximation shows remarkable thermodynamic consistency over a wide range of temperatures for aluminum. We also calculate the principal Hugoniots of aluminum and silicon up to 500 eV. We find that the ionic structure of the plasma has a modest effect that peaks at temperatures of a few eV and that the features arising from the electronic structure agree well with ab initio simulations.« less

Multichannel dosemeter and Al2O3:C optically stimulated luminescence fibre sensors for use in radiation therapy: evaluation with electron beams.

PubMed

Magne, S; Auger, L; Bordy, J M; de Carlan, L; Isambert, A; Bridier, A; Ferdinand, P; Barthe, J

2008-01-01

This article proposes an innovative multichannel optically stimulated luminescence (OSL) dosemeter for on-line in vivo dose verification in radiation therapy. OSL fibre sensors incorporating small Al(2)O(3):C fibre crystals (TLD(500)) have been tested with an X-ray generator. A reproducible readout procedure should reduce the fading-induced uncertainty ( approximately - 1% per decade). OSL readouts are temperature-dependent [ approximately 0.3% K(-1) when OSL stimulation is performed at the same temperature as irradiation; approximately 0.16% K(-1) after thermalisation (20 degrees C)]. Sensor calibration and depth-dose measurements with electron beams have been performed with a Saturne 43 linear accelerator in reference conditions at CEA-LNHB (ionising radiation reference laboratory in France). Predosed OSL sensors show a good repeatability in multichannel operation and independence versus electron energy in the range (9, 18 MeV). The difference between absorbed doses measured by OSL and an ionisation chamber were within +/-0.9% (for a dose of about 1 Gy) despite a sublinear calibration curve.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

NASA Astrophysics Data System (ADS)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.

PubMed

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-20

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 r_{s} or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Electrical transport in AZO nanorods

NASA Astrophysics Data System (ADS)

Yildiz, A.; Cansizoglu, H.; Karabacak, T.

2015-10-01

Al-doped ZnO (AZO) nanorods (NRs) with different lengths were deposited by utilizing glancing angle deposition (GLAD) technique in a DC sputter system at room temperature. The structural and optical characteristics of the NRs were investigated by the X-ray diffraction (XRD), scanning electron microscopy (SEM), and UV-vis-NIR spectroscopy measurements. A band gap of about 3.5 eV was observed for the NRs. A novel capping process utilizing varying deposition angles was used to introduce a blanket metal top contact for the electrical characterization of NRs. Current-voltage (I-V) measurements were used to properly evaluate the approximate resistivity of a single NR. The electrical conduction was found to be governed by the thermally activated transport mechanism. Activation energy was determined as 0.14 eV from temperature dependent resistivity data.

Evaluating computer capabilities in a primary care practice-based research network.

PubMed

Ariza, Adolfo J; Binns, Helen J; Christoffel, Katherine Kaufer

2004-01-01

We wanted to assess computer capabilities in a primary care practice-based research network and to understand how receptive the practices were to new ideas for automation of practice activities and research. This study was conducted among members of the Pediatric Practice Research Group (PPRG). A survey to assess computer capabilities was developed to explore hardware types, software programs, Internet connectivity and data transmission; views on privacy and security; and receptivity to future electronic data collection approaches. Of the 40 PPRG practices participating in the study during the autumn of 2001, all used IBM-compatible systems. Of these, 45% used stand-alone desktops, 40% had networked desktops, and approximately 15% used laptops and minicomputers. A variety of software packages were used, with most practices (82%) having software for some aspect of patient care documentation, patient accounting (90%), business support (60%), and management reports and analysis (97%). The main obstacles to expanding use of computers in patient care were insufficient staff training (63%) and privacy concerns (82%). If provided with training and support, most practices indicated they were willing to consider an array of electronic data collection options for practice-based research activities. There is wide variability in hardware and software use in the pediatric practice setting. Implementing electronic data collection in the PPRG would require a substantial start-up effort and ongoing training and support at the practice site.

Venous levels of shear support neutrophil-platelet adhesion and neutrophil aggregation in blood via P-selectin and beta2-integrin

NASA Technical Reports Server (NTRS)

Konstantopoulos, K.; Neelamegham, S.; Burns, A. R.; Hentzen, E.; Kansas, G. S.; Snapp, K. R.; Berg, E. L.; Hellums, J. D.; Smith, C. W.; McIntire, L. V.;

Venous levels of shear support neutrophil-platelet adhesion and neutrophil aggregation in blood via P-selectin and beta2-integrin.

PubMed

Konstantopoulos, K; Neelamegham, S; Burns, A R; Hentzen, E; Kansas, G S; Snapp, K R; Berg, E L; Hellums, J D; Smith, C W; McIntire, L V; Simon, S I

1998-09-01

After activation, platelets adhere to neutrophils via P-selectin and beta2-integrin. The molecular mechanisms and adhesion events in whole blood exposed to venous levels of hydrodynamic shear in the absence of exogenous activation remain unknown. Whole blood was sheared at approximately 100 s(-1). The kinetics of neutrophil-platelet adhesion and neutrophil aggregation were measured in real time by flow cytometry. P-selectin was upregulated to the platelet surface in response to shear and was the primary factor mediating neutrophil-platelet adhesion. The extent of neutrophil aggregation increased linearly with platelet adhesion to neutrophils. Blocking either P-selectin, its glycoprotein ligand PSGL-1, or both simultaneously by preincubation with a monoclonal antibody resulted in equivalent inhibition of neutrophil-platelet adhesion (approximately 30%) and neutrophil aggregation (approximately 70%). The residual amount of neutrophil adhesion was blocked with anti-CD11b/CD18. Treatment of blood with prostacyclin analogue ZK36374, which raises cAMP levels in platelets, blocked P-selectin upregulation and neutrophil aggregation to baseline. Complete abrogation of platelet-neutrophil adhesion required both ZK36374 and anti-CD18. Electron microscopic observations of fixed blood specimens revealed that platelets augmented neutrophil aggregation both by forming bridges between neutrophils and through contact-mediated activation. The results are consistent with a model in which venous levels of shear support platelet adherence to neutrophils via P-selectin binding PSGL-1. This interaction alone is sufficient to mediate neutrophil aggregation. Abrogation of platelet adhesion and aggregation requires blocking Mac-1 in addition to PSGL-1 or P-selectin. The described mechanisms are likely of key importance in the pathogenesis and progression of thrombotic disorders that are exacerbated by leukocyte-platelet aggregation.

A Mechanism for Bulk Energization in the Impulsive Phase of Solar Flares: MHD Turbulent Cascade

NASA Technical Reports Server (NTRS)

LaRosa, T. N.; Moore, R. L.

1993-01-01

We propose that the large production rate (approximately 10(exp 36)/s) of energetic electrons (greater than or approximately equal to 25 keV) required to account for the impulsive-phase hard X-ray burst in large flares is achieved through MHD turbulent cascade of the bulk kinetic energy of the outflows from many separate reconnection events. Focusing on large two- ribbon eruptive flares as representative of most large flares, we envision the reconnection events to be the driven reconnection of oppositely directed elementary flux tubes pressing into the flare-length current-sheet interface that forms in the wake of the eruption of the sheared core of the preflare bipolar field configuration. We point out that, because the outflows from these driven reconnection events have speeds of order the Alfven speed and because the magnetic field reduces the shear viscosity of the plasma, it is reasonable that the outflows are unstable and turbulent, so that the kinetic energy of an outflow is rapidly dissipated through turbulent cascade. If the largest eddies in the turbulence have diameters of order the expected widths of the outflows (10(exp 7)-10(exp 8)cm), then the cascade dissipation of each of these eddies could produce approximately 10(exp 26) erg burst of energized electrons (approximately 3 x (10(exp 33) 25 keV electrons) in approximately 0.3 s, which agrees well with hard X-ray and radio sub-bursts commonly observed during the impulsive phase. Of order 10(exp 2) simultaneous reconnection events with turbulent outflow would produce the observed rate of impulsive-phase plasma energization in the most powerful flares (approximately 10(exp 36) 25 keV electrons/ s); this number of reconnection sites can easily fit within the estimated 3 x 10(exp 9) cm span of the overall current-sheet dissipation region formed in these large flares. We therefore conclude that MHD turbulent cascade is a promising mechanism for the plasma energization observed in the impulsive phase of solar flares.

Trace Element Geochemistry of Martian Iddingsite in the Lafayette Meteorite

NASA Technical Reports Server (NTRS)

Treiman, Allan H.; Lindstrom, David J.

1997-01-01

The Lafayette meteorite contains abundant iddingsite, a fine-grained intergrowth of smectite clay, ferrihydrite, and ionic salt minerals. Both the meteorite and iddingsite formed on Mars. Samples of iddingsite, olivine, and augite pyroxene were extracted from Lafayette and analyzed for trace elements by instrumental neutron activation. Our results are comparable to independent analyses by electron and ion microbeam methods. Abundances of most elements in the iddingsite do not covary significantly. The iddingsite is extremely rich in Hg, which is probably terrestrial contamination. For the elements Si, Al, Fe, Mn, Ni, Co, and Zn, the composition of the iddingsite is close to a mixture of approximately 50% Lafayette olivine + approximately 40% Lafayette siliceous glass + approximately 1O% water. Concordant behavior among these elements is not compatible with element fractionations between smectite and water, but the hydrous nature and petrographic setting of the iddingsite clearly suggest an aqueous origin. These inferences are both consistent, however, with deposition of the iddingsite originally as a silicate gel, which then crystallized (neoformed) nearly isochemically. The iddingsite contains significantly more magnesium than implied by the model, which may suggest that the altering solutions were rich in Mg(2+).

Elastic scattering of spin-polarized electrons and positrons from 23Na nuclei

NASA Astrophysics Data System (ADS)

Jakubassa-Amundsen, D. H.

2018-07-01

Differential cross sections and polarization correlations for the scattering of relativistic spin-polarized leptons from unpolarized ground-state sodium nuclei are calculated within the distorted-wave Born approximation (DWBA). Various nuclear ground-state charge distributions are probed. Besides potential scattering, also electric C2 and magnetic M1 and M3 transitions are taken into account. It is shown that even for a light nucleus such as 23Na there are considerable electron-positron differences at high collision energies and large scattering angles. In particular, the symmetry of the Sherman function with respect to a global sign change, as predicted by the second-order Born approximation when replacing electrons by positrons, is broken whenever the diffraction structures come into play beyond 100 MeV.

Few-cycle pulse generation in an x-ray free-electron laser.

PubMed

Dunning, D J; McNeil, B W J; Thompson, N R

2013-03-08

A method is proposed to generate trains of few-cycle x-ray pulses from a free-electron laser (FEL) amplifier via a compact "afterburner" extension consisting of several few-period undulator sections separated by electron chicane delays. Simulations show that in the hard x ray (wavelength ~0.1 nm; photon energy ~10 keV) and with peak powers approaching normal FEL saturation (GW) levels, root mean square pulse durations of 700 zs may be obtained. This is approximately two orders of magnitude shorter than that possible for normal FEL amplifier operation. The spectrum is discretely multichromatic with a bandwidth envelope increased by approximately 2 orders of magnitude over unseeded FEL amplifier operation. Such a source would significantly enhance research opportunity in atomic dynamics and push capability toward nuclear dynamics.

Low Noise in a Diffusion-Cooled Hot-Electron Mixer at 2.5 THz

NASA Technical Reports Server (NTRS)

Karasik, B. S.; Gaidis, M. C.; McGrath, W. R.; Bumble, B.; LeDuc, H. G.

1997-01-01

The noise performance of a Nb hot-electron bolometer mixer at 2.5 THz has been investigated. The devices are fabricated from a 12-nm-thick Nb film, and have a 0.30 micrometer x 0.15 micrometer in-plane size, thus exploiting diffusion as the electron cooling mechanism. The rf coupling was provided by a twin-slot planar antenna on an elliptical Si lens. The experimentally measured double sideband noise temperature of the receiver was as low as 2750 +/- 250 K with an estimated mixer noise temperature of approximately equal 900 K. The mixer bandwidth derived from both noise bandwidth and IF impedance measurements was approximately equal 1.4 GHz. These results demonstrate the low-noise operation of the diffusion-cooled bolometer mixer above 2 THz.

Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

NASA Technical Reports Server (NTRS)

Simsic, P. L.

1974-01-01

Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

DOE PAGES

Lanatà, Nicola; Yao, Yongxin; Wang, Cai-Zhuang; ...

2015-01-29

We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure—contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierlsmore » effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.« less

High-order above-threshold ionization beyond the electric dipole approximation

NASA Astrophysics Data System (ADS)

Brennecke, Simon; Lein, Manfred

2018-05-01

Photoelectron momentum distributions from strong-field ionization are calculated by numerical solution of the one-electron time-dependent Schrödinger equation for a model atom including effects beyond the electric dipole approximation. We focus on the high-energy electrons from rescattering and analyze their momentum component along the field propagation direction. We show that the boundary of the calculated momentum distribution is deformed in accordance with the classical three-step model including the beyond-dipole Lorentz force. In addition, the momentum distribution exhibits an asymmetry in the signal strengths of electrons emitted in the forward/backward directions. Taken together, the two non-dipole effects give rise to a considerable average forward momentum component of the order of 0.1 a.u. for realistic laser parameters.

Computer-Aided Design and Optimization of High-Performance Vacuum Electronic Devices

DTIC Science & Technology

2006-08-15

approximations to the metric, and space mapping wherein low-accuracy (coarse mesh) solutions can potentially be used more effectively in an...interface and algorithm development. • Work on space - mapping or related methods for utilizing models of varying levels of approximation within an

Process Produces Low-Secondary-Electron-Emission Surfaces

NASA Technical Reports Server (NTRS)

Curren, A. N.; Jensen, K. A.; Roman, R. F.

1986-01-01

Textured carbon layer applied to copper by sputtering. Carbon surface characterized by dense, random array of needle-like spires or peaks that extend perpendicularly from local copper surface. Spires approximately 7 micrometers in height and spaced approximately 3 micrometers apart, on average. Copper substrate essentially completely covered by carbon layer, is tenacious and not damaged by vibration loadings representative of multistage depressed collector (MDC) applications. Process developed primarily to provide extremely low-secondary-electron-emission surface for copper for use as highefficiency electrodes in MDC's for microwave amplifier traveling-wave tubes (TWT's). Tubes widely used in space communications, aircraft, and terrestrial applications.

Applications of the Coulomb-modified Glauber approximation to n = 2 and n = 3 excitation of hydrogenlike ions by incident electrons. II

NASA Technical Reports Server (NTRS)

Thomas, B. K.

1978-01-01

The Coulomb-modified form of the Glauber approximation is applied to the n = 2 and n = 3 excitation of hydrogenlike ions by incident electrons for various values of the target-ion nuclear charge Z sub n. The properly computed e(-)-He(+) 1s - 2s,2p Glauber predictions, including appropriate cascade effects, are compared with available experiment. The Z sub n dependence of the scaled integrated (over scattering angles) cross section is discussed, including the limit as Z sub n approaches infinity.

An energy-dependent electron backscattering coefficient

NASA Astrophysics Data System (ADS)

Williamson, W., Jr.; Antolak, A. J.; Meredith, R. J.

1987-05-01

An energy-dependent electron backscattering coefficient is derived based on the continuous slowing down approximation and the Bethe stopping power. Backscattering coefficients are given for 10-50-keV electrons incident on bulk and thin-film aluminum, silver, and gold targets. The results are compared with the Everhart theory and empirical fits to experimental data. The energy-dependent theory agrees better with experimental work.

The dynamics of current carriers in standing Alfvén waves: Parallel electric fields in the auroral acceleration region

NASA Astrophysics Data System (ADS)

Wright, Andrew N.; Allan, W.; Ruderman, Michael S.; Elphic, R. C.

2002-07-01

The acceleration of current carriers in an Alfvén wave current system is considered. The model incorporates a dipole magnetic field geometry, and we present an analytical solution of the two-fluid equations by successive approximations. The leading solution corresponds to the familiar single-fluid toroidal oscillations. The next order describes the nonlinear dynamics of electrons responsible for carrying a few μAm-2 field aligned current into the ionosphere. The solution shows how most of the electron acceleration in the magnetosphere occurs within 1 RE of the ionosphere, and that a parallel electric field of the order of 1 mVm-1 is responsible for energising the electrons to 1 keV. The limitations of the electron fluid approximation are considered, and a qualitative solution including electron beams and a modified E∥ is developed in accord with observations. We find that the electron acceleration can be nonlinear, (ve∥∇∥)ve∥ > ωve∥, as a result of our nonuniform equilibrium field geometry even when ve∥ is less than the Alfvén speed. Our calculation also elucidates the processes through which E∥ is generated and supported.

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

PubMed

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.

A study of density effects in plasmas using analytical approximations for the self-consistent potential

NASA Astrophysics Data System (ADS)

Poirier, M.

2015-06-01

Density effects in ionized matter require particular attention since they modify energies, wavefunctions and transition rates with respect to the isolated-ion situation. The approach chosen in this paper is based on the ion-sphere model involving a Thomas-Fermi-like description for free electrons, the bound electrons being described by a full quantum mechanical formalism. This permits to deal with plasmas out of thermal local equilibrium, assuming only a Maxwell distribution for free electrons. For H-like ions, such a theory provides simple and rather accurate analytical approximations for the potential created by free electrons. Emphasis is put on the plasma potential rather than on the electron density, since the energies and wavefunctions depend directly on this potential. Beyond the uniform electron gas model, temperature effects may be analyzed. In the case of H-like ions, this formalism provides analytical perturbative expressions for the energies, wavefunctions and transition rates. Explicit expressions are given in the case of maximum orbital quantum number, and compare satisfactorily with results from a direct integration of the radial Schrödinger equation. Some formulas for lower orbital quantum numbers are also proposed.

Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

PubMed

Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael; Rubio, Angel

2017-04-11

In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation [ Flick et al. PNAS 2017 , 10.1073/pnas.1615509114 ] for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab initio description of matter-photon systems.

Analytic model of a multi-electron atom

NASA Astrophysics Data System (ADS)

Skoromnik, O. D.; Feranchuk, I. D.; Leonau, A. U.; Keitel, C. H.

2017-12-01

A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis completeness allows us to employ the secondary-quantized representation for the construction of regular perturbation theory, which includes in a natural way correlation effects, converges fast and enables an effective calculation of the subsequent corrections. The hydrogen-like basis set provides a possibility to perform all summations over intermediate states in closed form, including both the discrete and continuous spectra. This is achieved with the help of the decomposition of the multi-particle Green function in a convolution of single-electronic Coulomb Green functions. We demonstrate that our fully analytical zeroth-order approximation describes the whole spectrum of the system, provides accuracy, which is independent of the number of electrons and is important for applications where the Thomas-Fermi model is still utilized. In addition already in second-order perturbation theory our results become comparable with those via a multi-configuration Hartree-Fock approach.

Electronic wave function and binding effects in M-shell ionization of gold by protons

NASA Astrophysics Data System (ADS)

Pajek, M.; Banaś, D.; Jabłoński, Ł.; Mukoyama, T.

2018-02-01

The measured M-X-ray production cross sections for protons, which are used in the particle induced X-ray emission (PIXE) technique, are systematically underestimated for low impact energies by the ECPSSR and ECUSAR theories. These theories, which are based on the plane wave Born approximation (PWBA) and use the screened hydrogenic wave functions, include corrections for the projectile Coulomb deflection and electron relativistic and binding effects. In the present paper, in order to interpret the observed disagreement at low impact energies, the systematic calculations of the M-shell ionization cross sections for gold were performed using the semiclassical (SCA) and the binary encounter (BEA) approximations in order to identify a role of the electronic wave function and electron binding effects. In these calculations the different wave functions, from nonrelativistic hydrogenic to selfconsistent Dirac-Hartree-Fock, were considered and the binding effect was treated within extreme separated- (SA) and united-atoms (UA) limits. The results are discussed in details and the observed discrepancies are attributed to inadequate description of the electron binding effect at the lowest impact energies for which the molecular approach is required.

Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data.

PubMed

Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa

2014-12-01

The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.

Magnetic removal of electron contamination for 60Co panoramic gamma ray exposure--Investigations with CaSO4:Dy and LiF based dosimeters.

PubMed

Kumar, Munish; Sahani, G; Chourasiya, G

2010-06-01

Electron contamination from a sealed (60)Co radiation source has been investigated comprehensively using a CaSO(4):Dy based TLD badge and LiF crystals. It has been found that due to electron contamination, the thermoluminescence (TL) detectors exhibit over response which can be corrected by applying a magnetic field. It has also been found that for a source-to-dosimeter distance of 50 cm, the ratio of the TL readouts of the third to first discs of the TLD badge reduces from approximately 1.5 to approximately 1.00 after applying a magnetic field. Hence detectors which are sensitive to electrons as well as photons, and are capable of distinguishing them, can lead to an erroneous measurement. This happens because the contribution due to electron contamination interferes with pure gamma calibration. The study is helpful in establishing accurate calibration and appropriate correction factors for personnel monitoring carried out using CaSO(4):Dy based TLD badge. Copyright 2009 Elsevier Ltd. All rights reserved.

The Dynamics of Current Carriers In Standing Alfven Waves

NASA Astrophysics Data System (ADS)

Wright, A. N.; Allan, W.; Ruderman, M. S.; Elphic, R. C.

The acceleration of current carriers in an Alfvén wave current system is considered. The model incorporates a dipole magnetic field geometry, and we present an analyt- ical solution of the two-fluid equations by successive approximations. The leading solution corresponds to the familiar single-fluid toroidal oscillations. The next order describes the nonlinear dynamics of electrons responsible for carrying a few µAm-2 field aligned current into the ionosphere. The solution shows how most of the elec- tron acceleration in the magnetosphere occurs within 1 RE of the ionosphere, and that a parallel electric field of the order of 1 mVm-1 is reponsible for energising the electrons to 1 keV. The limitations of the electron fluid approximation are considered, and a qualitative solution including electron beams and a modified E is developed in accord with observations. We find that the electron acceleration can be nonlinear, (ve )ve > ve , as a result of our nonuniform equilibrium field geometry even when ve is less than the Alfvén speed. Our calculation also elucidates the processes through which E is generated and supported.

First-principles study of electronic properties of FeSe{sub 1-x}S{sub x} alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Sandeep, E-mail: sandeep@phy.iitb.ac.in; Singh, Prabhakar P.

2016-05-06

We have studied the electronic and superconducting properties of FeSe{sub 1-x}S{sub x} (x = 0.0, 0.04) alloys by first-principles calculations using the Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). The electronic structure calculations show the ground states of S-doped FeSe to be nonmagnetic. We present the results of our unpolarized calculations for these alloys in terms of density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe and FeSe{sub 0.96}S{sub 0.04} alloys. We find that the substitution of S at Se site into FeSe exhibit the subtle changes in the electronic structuremore » with respect to the parent FeSe. We have also estimated bare Sommerfeld constant (γ{sub b}), electron-phonon coupling constant (λ) and the superconducting transition temperature (T{sub c}) for these alloys, which were found to be in good agreement with experiments.« less

Physics of Nonmagnetic Relativistic Thermal Plasmas. Ph.D. Thesis - Calif. Univ., San Diego

NASA Technical Reports Server (NTRS)

Dermer, C. D.

1984-01-01

A detailed treatment of the kinematics of relativistic systems of particles and photons is presented. In the case of a relativistic Maxwell-Boltzmann distribution of particles, the reaction rate and luminosity are written as single integrals over the invariant cross section, and the production spectrum is written as a double integral over the cross section differential in the energy of the produced particles (or photons) in the center-of-momentum system of two colliding particles. The results are applied to the calculation of the annihilation spectrum of a thermal electron-positron plasma, confirming previous numerical and analytic results. Relativistic thermal electron-ion and electron-electron bremsstrahlung are calculated exactly to lowest order, and relativistic thermal electron-positron bremsstrahlung is calculated in an approximate fashion. An approximate treatment of relativistic Comptonization is developed. The question of thermalization of a relativistic plasma is considered. A formula for the energy loss or exchange rate from the interaction of two relativistic Maxwell-Boltzmann plasmas at different temperatures is derived. Application to a stable, uniform, nonmagnetic relativistic thermal plasma is made. Comparison is made with other studies.

Thermionic Properties of Carbon Based Nanomaterials Produced by Microhollow Cathode PECVD

NASA Technical Reports Server (NTRS)

Haase, John R.; Wolinksy, Jason J.; Bailey, Paul S.; George, Jeffrey A.; Go, David B.

2015-01-01

Thermionic emission is the process in which materials at sufficiently high temperature spontaneously emit electrons. This process occurs when electrons in a material gain sufficient thermal energy from heating to overcome the material's potential barrier, referred to as the work function. For most bulk materials very high temperatures (greater than 1500 K) are needed to produce appreciable emission. Carbon-based nanomaterials have shown significant promise as emission materials because of their low work functions, nanoscale geometry, and negative electron affinity. One method of producing these materials is through the process known as microhollow cathode PECVD. In a microhollow cathode plasma, high energy electrons oscillate at very high energies through the Pendel effect. These high energy electrons create numerous radical species and the technique has been shown to be an effective method of growing carbon based nanomaterials. In this work, we explore the thermionic emission properties of carbon based nanomaterials produced by microhollow cathode PECVD under a variety of synthesis conditions. Initial studies demonstrate measureable current at low temperatures (approximately 800 K) and work functions (approximately 3.3 eV) for these materials.

Spectral density method to Anderson-Holstein model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chebrolu, Narasimha Raju, E-mail: narasimharaju.phy@gmail.com; Chatterjee, Ashok

Two-parameter spectral density function of a magnetic impurity electron in a non-magnetic metal is calculated within the framework of the Anderson-Holstein model using the spectral density approximation method. The effect of electron-phonon interaction on the spectral function is investigated.

A new hybrid code (CHIEF) implementing the inertial electron fluid equation without approximation

NASA Astrophysics Data System (ADS)

Muñoz, P. A.; Jain, N.; Kilian, P.; Büchner, J.

2018-03-01

We present a new hybrid algorithm implemented in the code CHIEF (Code Hybrid with Inertial Electron Fluid) for simulations of electron-ion plasmas. The algorithm treats the ions kinetically, modeled by the Particle-in-Cell (PiC) method, and electrons as an inertial fluid, modeled by electron fluid equations without any of the approximations used in most of the other hybrid codes with an inertial electron fluid. This kind of code is appropriate to model a large variety of quasineutral plasma phenomena where the electron inertia and/or ion kinetic effects are relevant. We present here the governing equations of the model, how these are discretized and implemented numerically, as well as six test problems to validate our numerical approach. Our chosen test problems, where the electron inertia and ion kinetic effects play the essential role, are: 0) Excitation of parallel eigenmodes to check numerical convergence and stability, 1) parallel (to a background magnetic field) propagating electromagnetic waves, 2) perpendicular propagating electrostatic waves (ion Bernstein modes), 3) ion beam right-hand instability (resonant and non-resonant), 4) ion Landau damping, 5) ion firehose instability, and 6) 2D oblique ion firehose instability. Our results reproduce successfully the predictions of linear and non-linear theory for all these problems, validating our code. All properties of this hybrid code make it ideal to study multi-scale phenomena between electron and ion scales such as collisionless shocks, magnetic reconnection and kinetic plasma turbulence in the dissipation range above the electron scales.

Are neutrons precursors of solar flares?

NASA Astrophysics Data System (ADS)

Martirosyan, H.

2001-08-01

The analysis of data of a worldwide network of neutron monitors (NM) shows, that at local noon and during approximately 4 hours after, the NM sometimes register statistically significant excess. Enhancement of count rate is approxi-mately ≈ 1.5÷2%. Depending on the geographical coordinates the time slice is determined, during which the global increase of a registered ux (characteristic time of the order of tens of hours) is observed. These data are correlated with data from space-borne sensors, proving significant increase ( ≈ 5 ÷ 10 times) of the low energy protons and electrons in near-earth space. In both cases the ux enhancement during tenths of hours is proceeding by an impulse phase of the next solar are. The analysis of data allows to put forward a hypothesis that the enhancement of the protons and electrons ux is stipulated by decay of solar neutrons with energies 10 ÷ 30 MeV . These neutrons during tenths of hours before an impulse phase of a are are born in active areas of the Sun, as a product of thermonuclear reactions (D + d → He3 + n, T + d → He4 + n). The part of neutrons are decaying in the interplanetary space, and part of high en-ergy neutrons (En > 20 V ) penetrate through terrestrial atmosphere (with probability ≈ 10-7 and are registered by neutron monitors.

Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

NASA Astrophysics Data System (ADS)

Erhard, Jannis; Bleiziffer, Patrick; Görling, Andreas

2016-09-01

A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods. The new methods yield reaction energies and barriers of unprecedented accuracy and enable a treatment of static (strong) correlation with an accuracy of high-level multireference configuration interaction methods but are single-reference methods allowing for a black-box-like handling of static correlation. The new methods exhibit a better scaling of the computational effort with the system size than rivaling wave-function-based electronic structure methods. Moreover, the new methods do not suffer from the problem of singularities in response functions plaguing previous ACFD methods and therefore are applicable to any type of electronic system.

Simultaneous Remote Observations of Intense Reconnection Effects by DMSP and MMS Spacecraft During a Storm Time Substorm

PubMed Central

Nakamura, R.; Sergeev, V. A.; Baumjohann, W.; Owen, C. J.; Petrukovich, A. A.; Yao, Z.; Nakamura, T. K. M.; Kubyshkina, M. V.; Sotirelis, T.; Burch, J. L.; Genestreti, K. J.; Vörös, Z.; Andriopoulou, M.; Gershman, D. J.; Avanov, L. A.; Magnes, W.; Russell, C. T.; Plaschke, F.; Khotyaintsev, Y. V.; Giles, B. L.; Coffey, V. N.; Dorelli, J. C.; Strangeway, R. J.; Torbert, R. B.; Lindqvist, P.‐A.; Ergun, R.

2017-01-01

Abstract During a magnetic storm on 23 June 2015, several very intense substorms took place, with signatures observed by multiple spacecraft including DMSP and Magnetospheric Multiscale (MMS). At the time of interest, DMSP F18 crossed inbound through a poleward expanding auroral bulge boundary at 23.5 h magnetic local time (MLT), while MMS was located duskward of 22 h MLT during an inward crossing of the expanding plasma sheet boundary. The two spacecraft observed a consistent set of signatures as they simultaneously crossed the reconnection separatrix layer during this very intense reconnection event. These include (1) energy dispersion of the energetic ions and electrons traveling earthward, accompanied with high electron energies in the vicinity of the separatrix; (2) energy dispersion of polar rain electrons, with a high‐energy cutoff; and (3) intense inward convection of the magnetic field lines at the MMS location. The high temporal resolution measurements by MMS provide unprecedented observations of the outermost electron boundary layer. We discuss the relevance of the energy dispersion of the electrons, and their pitch angle distribution, to the spatial and temporal evolution of the boundary layer. The results indicate that the underlying magnetotail magnetic reconnection process was an intrinsically impulsive and the active X‐line was located relatively close to the Earth, approximately at 16–18 RE. PMID:29399431

Photoinduced charge separation in a colloidal system of exfoliated layered semiconductor controlled by coexisting aluminosilicate clay.

PubMed

Nakato, Teruyuki; Yamada, Yoshimi; Miyamoto, Nobuyoshi

2009-02-05

We investigated photoinduced charge separation occurring in a multicomponent colloidal system composed of oxide nanosheets of photocatalytically active niobate and photochemically inert clay and electron accepting methylviologen dications (MV2+). The inorganic nanosheets were obtained by exfoliation of layered hexaniobate and hectorite clay. The niobate and clay nanosheets were spatially separated in the colloidally dispersed state, and the MV2+ molecules were selectively adsorbed on the clay platelets. UV irradiation of the colloids led to electron transfer from the niobate nanosheets to the MV2+ molecules adsorbed on clay. The photoinduced electron transfer produced methylviologen radical cations (MV*+), which was characterized by high yield and long lifetime. The yield and stability of the MV*+ species were found to depend strongly on the clay content of the colloid: from a few mol % to approximately 70 mol % of the yield and several tens of minutes to more than 40 h of the lifetime. The contents of the niobate nanosheets and MV2+ molecules and the aging of the colloid also affected the photoinduced charge separation. In the absence of MV2+ molecules in the colloid, UV irradiation induced electron accumulation in the niobate nanosheets. The stability of the electron-accumulated state also depended on the clay content. The variation in the photochemical behavior is discussed in relation to the viscosity of the colloid.