Control of electron transport routes through redox-regulated redistribution of respiratory complexes

PubMed Central

Liu, Lu-Ning; Bryan, Samantha J.; Huang, Fang; Yu, Jianfeng; Nixon, Peter J.; Rich, Peter R.; Mullineaux, Conrad W.

2012-01-01

In cyanobacteria, respiratory electron transport takes place in close proximity to photosynthetic electron transport, because the complexes required for both processes are located within the thylakoid membranes. The balance of electron transport routes is crucial for cell physiology, yet the factors that control the predominance of particular pathways are poorly understood. Here we use a combination of tagging with green fluorescent protein and confocal fluorescence microscopy in live cells of the cyanobacterium Synechococcus elongatus PCC 7942 to investigate the distribution on submicron scales of two key respiratory electron donors, type-I NAD(P)H dehydrogenase (NDH-1) and succinate dehydrogenase (SDH). When cells are grown under low light, both complexes are concentrated in discrete patches in the thylakoid membranes, about 100–300 nm in diameter and containing tens to hundreds of complexes. Exposure to moderate light leads to redistribution of both NDH-1 and SDH such that they become evenly distributed within the thylakoid membranes. The effects of electron transport inhibitors indicate that redistribution of respiratory complexes is triggered by changes in the redox state of an electron carrier close to plastoquinone. Redistribution does not depend on de novo protein synthesis, and it is accompanied by a major increase in the probability that respiratory electrons are transferred to photosystem I rather than to a terminal oxidase. These results indicate that the distribution of complexes on the scale of 100–300 nm controls the partitioning of reducing power and that redistribution of electron transport complexes on these scales is a physiological mechanism to regulate the pathways of electron flow. PMID:22733774

Effect of boron and phosphorus codoping on the electronic and optical properties of graphitic carbon nitride monolayers: First-principle simulations

NASA Astrophysics Data System (ADS)

Yousefi, Mahdieh; Faraji, Monireh; Asgari, Reza; Moshfegh, Alireza Z.

2018-05-01

We study the effect of boron (B) and phosphorous (P) doping and B/P codoping on electronic and optical properties of graphitic carbon nitride (g-C3N4 or GCN) monolayers using density functional simulations. The energy band structure indicates that the incorporation of both B and P into a hexagonal lattice of GCN reduces the energy band gap from 3.1 for pristine GCN to 1.9 eV, thus extending light absorption toward the visible region. Moreover, on the basis of calculating absorption spectra and dielectric function, the codoped system exhibits an improved absorption intensity in the visible region and more electronic transitions, which named π* electronic transitions that occurred and were prohibited in the pristine GCN. These transitions can be attributed to charge redistribution upon doping, caused by distorted configurable B/P-codoped GCN confirmed by both electron density and Mulliken charge population. Therefore, B/P-codoped GCN is expected to be an auspicious candidate to be used as a promising photoelectrode in photoelectrochemical water splitting reactions leading to efficient solar H2 production.

Charge Redistribution in the β-NAPHTHOL-WATER Complex as Measured by High Resolution Stark Spectroscopy in the Gas Phase.

NASA Astrophysics Data System (ADS)

Fleisher, Adam J.; Pratt, David W.; Cembran, Alessandro; Gao, Jiali

2010-06-01

The extensively studied photoacid β-naphthol exhibits a large decrease in pKa upon irradiation with ultraviolet light, in the condensed phase. β-naphthol is almost 10 million times more acidic in the excited electronic state, compared to the ground state. Motivated by this fact, we report here the measurement of the electronic dipole moments of the β-naphthol-water complex in both electronic states, from which estimates of the charge transfer from solute to solvent in both states will be made. Comparisons to ab initio and density functional theory calculations will also be reported. N. Mataga and T. Kubota, Molecular Interactions and Electronic Spectra (Marcel Dekker, New York, 1970). Y. Mo, J. Gao, S.D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000).

The nature of the interlayer interaction in bulk and few-layer phosphorus

DOE PAGES

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.; ...

2015-11-02

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus.

PubMed

Shulenburger, L; Baczewski, A D; Zhu, Z; Guan, J; Tománek, D

2015-12-09

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Density matrix embedding in an antisymmetrized geminal power bath

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

Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy, E-mail: tvan@mit.edu

2015-07-14

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlationmore » energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.« less

Ultrahigh Energy Density in SrTiO3 Film Capacitors.

PubMed

Hou, Chuangming; Huang, Weichuan; Zhao, Wenbo; Zhang, Dalong; Yin, Yuewei; Li, Xiaoguang

2017-06-21

Solid-state dielectric film capacitors with high-energy-storage density will further promote advanced electronic devices and electrical power systems toward miniaturization, lightweight, and integration. In this study, the influence of interface and thickness on energy storage properties of SrTiO 3 (STO) films grown on La 0.67 Sr 0.33 MnO 3 (LSMO) electrode are systematically studied. The cross-sectional high resolution transmission electron microscopy reveals an ion interdiffusion layer and oxygen vacancies at the STO/LSMO interface. The capacitors show good frequency stability and increased dielectric constant with increasing STO thickness (410-710 nm). The breakdown strength (E b ) increases with decreasing STO thickness and reaches 6.8 MV/cm. Interestingly, the E b under positive field is enhanced significantly and an ultrahigh energy density up to 307 J/cm 3 with a high efficiency of 89% is realized. The enhanced E b may be related to the modulation of local electric field and redistribution of oxygen vacancies at the STO/LSMO interface. Our results should be helpful for potential strategies to design devices with ultrahigh energy density.

Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral CaMn7O12

NASA Astrophysics Data System (ADS)

Lim, Jin Soo; Saldana-Greco, Diomedes; Rappe, Andrew M.

2018-01-01

Helicoidal magnetic order breaks inversion symmetry in quadruple perovskite CaMn7O12 , generating one of the largest spin-induced ferroelectric polarizations measured to date. Here, the microscopic origin of the polarization, including exchange interactions, coupling to the spin helicity, and charge density redistribution, is explored via first-principles calculations. The B -site Mn4 + (Mn3) spin adopts a noncentrosymmetric configuration, stabilized not only by spin-orbit coupling (SOC), but also by the fully anisotropic Hubbard J parameter in the absence of SOC, to break inversion symmetry and generate polarization. Berry phase computed polarization (Pelec=2169 μ C /m2 ) exhibits nearly pure electronic behavior, with negligible Mn displacements (≈0.7 m Å ). Orbital-resolved density of states shows that p -d orbital mixing is microscopically driven by nonrelativistic exchange striction within the commensurate ionic structure. Persistent electronic polarization induced by helical spin order in the nearly inversion-symmetric ionic crystal lattice suggests opportunities for ultrafast magnetoelectric response.

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

PubMed Central

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

2012-01-01

The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

Blue-shifted and red-shifted hydrogen bonds: Theoretical study of the CH3CHO· · ·HNO complexes

NASA Astrophysics Data System (ADS)

Yang, Yong; Zhang, Weijun; Gao, Xiaoming

The blue-shifted and red-shifted H-bonds have been studied in complexes CH3CHO?HNO. At the MP2/6-31G(d), MP2/6-31+G(d,p) MP2/6-311++G(d,p), B3LYP/6-31G(d), B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) levels, the geometric structures and vibrational frequencies of complexes CH3CHO?HNO are calculated by both standard and CP-corrected methods, respectively. Complex A exhibits simultaneously red-shifted C bond H?O and blue-shifted N bond H?O H-bonds. Complex B possesses simultaneously two blue-shifted H-bonds: C bond H?O and N bond H?O. From NBO analysis, it becomes evident that the red-shifted C bond H?O H-bond can be explained on the basis of the two opposite effects: hyperconjugation and rehybridization. The blue-shifted C bond H?O H-bond is a result of conjunct C bond H bond strengthening effects of the hyperconjugation and the rehybridization due to existence of the significant electron density redistribution effect. For the blue-shifted N bond H?O H-bonds, the hyperconjugation is inhibited due to existence of the electron density redistribution effect. The large blue shift of the N bond H stretching frequency is observed because the rehybridization dominates the hyperconjugation.

The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft x-ray spectroscopy and ab initio calculations

NASA Astrophysics Data System (ADS)

Magnuson, Martin; Mattesini, Maurizio; Bugnet, Matthieu; Eklund, Per

2015-10-01

The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr2GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal differences between the in-plane and out-of-plane bonding at the (0001) interfaces of Cr2GeC. The Cr L 2, 3, C K, and Ge M 1, M 2, 3 emission spectra are interpreted with first-principles density-functional theory (DFT) including core-to-valence dipole transition matrix elements. For the Ge 4s states, the x-ray emission measurements reveal two orders of magnitude higher intensity at the Fermi level than DFT within the General Gradient Approximation (GGA) predicts. We provide direct evidence of anisotropy in the electronic structure and the orbital occupation that should affect the thermal expansion coefficient and transport properties. As shown in this work, hybridization and redistribution of intensity from the shallow 3d core levels to the 4s valence band explain the large Ge density of states at the Fermi level.

The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft x-ray spectroscopy and ab initio calculations.

PubMed

Magnuson, Martin; Mattesini, Maurizio; Bugnet, Matthieu; Eklund, Per

2015-10-21

The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr2GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal differences between the in-plane and out-of-plane bonding at the (0001) interfaces of Cr2GeC. The Cr L(2, 3), C K, and Ge M1, M(2, 3) emission spectra are interpreted with first-principles density-functional theory (DFT) including core-to-valence dipole transition matrix elements. For the Ge 4s states, the x-ray emission measurements reveal two orders of magnitude higher intensity at the Fermi level than DFT within the General Gradient Approximation (GGA) predicts. We provide direct evidence of anisotropy in the electronic structure and the orbital occupation that should affect the thermal expansion coefficient and transport properties. As shown in this work, hybridization and redistribution of intensity from the shallow 3d core levels to the 4s valence band explain the large Ge density of states at the Fermi level.

Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy.

PubMed

Dycus, J Houston; Harris, Joshua S; Sang, Xiahan; Fancher, Chris M; Findlay, Scott D; Oni, Adedapo A; Chan, Tsung-Ta E; Koch, Carl C; Jones, Jacob L; Allen, Leslie J; Irving, Douglas L; LeBeau, James M

2015-08-01

Here, we report reproducible and accurate measurement of crystallographic parameters using scanning transmission electron microscopy. This is made possible by removing drift and residual scan distortion. We demonstrate real-space lattice parameter measurements with <0.1% error for complex-layered chalcogenides Bi2Te3, Bi2Se3, and a Bi2Te2.7Se0.3 nanostructured alloy. Pairing the technique with atomic resolution spectroscopy, we connect local structure with chemistry and bonding. Combining these results with density functional theory, we show that the incorporation of Se into Bi2Te3 causes charge redistribution that anomalously increases the van der Waals gap between building blocks of the layered structure. The results show that atomic resolution imaging with electrons can accurately and robustly quantify crystallography at the nanoscale.

Nonequilibrium distribution functions in electron transport: decoherence, energy redistribution and dissipation

NASA Astrophysics Data System (ADS)

Stegmann, Thomas; Ujsághy, Orsolya; Wolf, Dietrich E.

2018-04-01

A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost only at randomly chosen regions with an average distance corresponding to the decoherence length. In these regions the electron's energy can be unchanged or redistributed within the electron system or dissipated to a heat bath. The different types of scattering and the decoherence leave distinct fingerprints in the energy distribution functions. They can be interpreted as a mixture of unthermalized and thermalized electrons. In the case of weak decoherence, the fraction of thermalized electrons show electrical and thermal contact resistances. In the regime of incoherent transport the proposed model is equivalent to a Boltzmann equation. The model is applied to experiments with carbon nanotubes. The excellent agreement of the model with the experimental data allows to determine the scattering lengths of the system.

Modeling of 3D magnetic equilibrium effects on edge turbulence stability during RMP ELM suppression in tokamaks

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

Wilcox, R. S.; Wingen, Andreas; Cianciosa, Mark R.

Some recent experimental observations have found turbulent fluctuation structures that are non-axisymmetric in a tokamak with applied 3D fields. Here, two fluid resistive effects are shown to produce changes relevant to turbulent transport in the modeled 3D magnetohydrodynamic (MHD) equilibrium of tokamak pedestals with these 3D fields applied. Ideal MHD models are insufficient to reproduce the relevant effects. By calculating the ideal 3D equilibrium using the VMEC code, the geometric shaping parameters that determine linear turbulence stability, including the normal curvature and local magnetic shear, are shown to be only weakly modified by applied 3D fields in the DIII-D tokamak.more » These ideal MHD effects are therefore not sufficient to explain the observed changes to fluctuations and transport. Using the M3D-C1 code to model the 3D equilibrium, density is shown to be redistributed on flux surfaces in the pedestal when resistive two fluid effects are included, while islands are screened by rotation in this region. Furthermore, the redistribution of density results in density and pressure gradient scale lengths that vary within pedestal flux surfaces between different helically localized flux tubes. This would produce different drive terms for trapped electron mode and kinetic ballooning mode turbulence, the latter of which is expected to be the limiting factor for pedestal pressure gradients in DIII-D.« less

Modeling of 3D magnetic equilibrium effects on edge turbulence stability during RMP ELM suppression in tokamaks

DOE PAGES

Wilcox, R. S.; Wingen, Andreas; Cianciosa, Mark R.; ...

2017-07-28

Some recent experimental observations have found turbulent fluctuation structures that are non-axisymmetric in a tokamak with applied 3D fields. Here, two fluid resistive effects are shown to produce changes relevant to turbulent transport in the modeled 3D magnetohydrodynamic (MHD) equilibrium of tokamak pedestals with these 3D fields applied. Ideal MHD models are insufficient to reproduce the relevant effects. By calculating the ideal 3D equilibrium using the VMEC code, the geometric shaping parameters that determine linear turbulence stability, including the normal curvature and local magnetic shear, are shown to be only weakly modified by applied 3D fields in the DIII-D tokamak.more » These ideal MHD effects are therefore not sufficient to explain the observed changes to fluctuations and transport. Using the M3D-C1 code to model the 3D equilibrium, density is shown to be redistributed on flux surfaces in the pedestal when resistive two fluid effects are included, while islands are screened by rotation in this region. Furthermore, the redistribution of density results in density and pressure gradient scale lengths that vary within pedestal flux surfaces between different helically localized flux tubes. This would produce different drive terms for trapped electron mode and kinetic ballooning mode turbulence, the latter of which is expected to be the limiting factor for pedestal pressure gradients in DIII-D.« less

Ductilizing bulk metallic glass composite by tailoring stacking fault energy.

PubMed

Wu, Y; Zhou, D Q; Song, W L; Wang, H; Zhang, Z Y; Ma, D; Wang, X L; Lu, Z P

2012-12-14

Martensitic transformation was successfully introduced to bulk metallic glasses as the reinforcement micromechanism. In this Letter, it was found that the twinning property of the reinforcing crystals can be dramatically improved by reducing the stacking fault energy through microalloying, which effectively alters the electron charge density redistribution on the slipping plane. The enhanced twinning propensity promotes the martensitic transformation of the reinforcing austenite and, consequently, improves plastic stability and the macroscopic tensile ductility. In addition, a general rule to identify effective microalloying elements based on their electronegativity and atomic size was proposed.

LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS: Control of the angular distribution of the radiation emitted by phase-locked laser arrays

NASA Astrophysics Data System (ADS)

Kachurin, O. R.; Lebedev, F. V.; Napartovich, M. A.; Khlynov, M. E.

1991-03-01

A numerical investigation was made of the influence of the number and packing density of a linear array of periodically arranged coherent sources on the efficiency of redistributing the radiation power from the side lobes to the main lobe of the angular distribution of the emitted radiation by using a binary phase corrector mounted in the image-doubling plane. The results are given of experimental investigations of a new device for improving the radiation pattern of phase-locked laser arrays.

Theoretical prediction of mutual influence between phospholipid and nanotube during their interaction

NASA Astrophysics Data System (ADS)

Glukhova, O. E.; Slepchenkov, M. M.

2016-03-01

Using hybrid quantum mechanics/molecular mechanics (QM/MM) model we carried out investigation of interaction between phospholipid and carbon nanotube during indentation of high density lipoprotein (HDL). The object of investigation is armchair carbon nanotube with various diameters range from 0.5 to 1 nm. In a coarse of molecular dynamics study it is found that phospholipid partially penetrate into the cavity of nanotube with the chirality (7,7) and diameter of 0.9 nm. However, the entire molecule does not fit into nanospace of tube (7,7), so part of the head and the second phospholipid tail remain outside the carbon nanostructures. Using semi-empirical PM6 method it is established that during the indentation process the charged structured molecule fragments forming the high-density lipoprotein create local electric field near carbon nanotube (CNT) and continuously change electronic structure of CNT. However, the tube is not destroyed because the fields do not exceed the critical values of strength. The redistribution of the electron density on atom is observed in each time point.

Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys

DOE PAGES

Martinez, Enrique Saez; Senninger, Oriane; Caro, Alfredo; ...

2018-03-08

Nonequilibrium chemical redistribution in open systems submitted to external forces, such as particle irradiation, leads to changes in the structural properties of the material, potentially driving the system to failure. Such redistribution is controlled by the complex interplay between the production of point defects, atomic transport rates, and the sink character of the microstructure. In this work, we analyze this interplay by means of a kinetic Monte Carlo (KMC) framework with an underlying atomistic model for the Fe-Cr model alloy to study the effect of ideal defect sinks on Cr concentration profiles, with a particular focus on the role ofmore » interface density. We observe that the amount of segregation decreases linearly with decreasing interface spacing. Within the framework of the thermodynamics of irreversible processes, a general analytical model is derived and assessed against the KMC simulations to elucidate the structure-property relationship of this system. Interestingly, in the kinetic regime where elimination of point defects at sinks is dominant over bulk recombination, the solute segregation does not directly depend on the dose rate but only on the density of sinks. Furthermore, this model provides new insight into the design of microstructures that mitigate chemical redistribution and improve radiation tolerance.« less

Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys

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

Martinez, Enrique Saez; Senninger, Oriane; Caro, Alfredo

Nonequilibrium chemical redistribution in open systems submitted to external forces, such as particle irradiation, leads to changes in the structural properties of the material, potentially driving the system to failure. Such redistribution is controlled by the complex interplay between the production of point defects, atomic transport rates, and the sink character of the microstructure. In this work, we analyze this interplay by means of a kinetic Monte Carlo (KMC) framework with an underlying atomistic model for the Fe-Cr model alloy to study the effect of ideal defect sinks on Cr concentration profiles, with a particular focus on the role ofmore » interface density. We observe that the amount of segregation decreases linearly with decreasing interface spacing. Within the framework of the thermodynamics of irreversible processes, a general analytical model is derived and assessed against the KMC simulations to elucidate the structure-property relationship of this system. Interestingly, in the kinetic regime where elimination of point defects at sinks is dominant over bulk recombination, the solute segregation does not directly depend on the dose rate but only on the density of sinks. Furthermore, this model provides new insight into the design of microstructures that mitigate chemical redistribution and improve radiation tolerance.« less

Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys

NASA Astrophysics Data System (ADS)

Martínez, Enrique; Senninger, Oriane; Caro, Alfredo; Soisson, Frédéric; Nastar, Maylise; Uberuaga, Blas P.

2018-03-01

Nonequilibrium chemical redistribution in open systems submitted to external forces, such as particle irradiation, leads to changes in the structural properties of the material, potentially driving the system to failure. Such redistribution is controlled by the complex interplay between the production of point defects, atomic transport rates, and the sink character of the microstructure. In this work, we analyze this interplay by means of a kinetic Monte Carlo (KMC) framework with an underlying atomistic model for the Fe-Cr model alloy to study the effect of ideal defect sinks on Cr concentration profiles, with a particular focus on the role of interface density. We observe that the amount of segregation decreases linearly with decreasing interface spacing. Within the framework of the thermodynamics of irreversible processes, a general analytical model is derived and assessed against the KMC simulations to elucidate the structure-property relationship of this system. Interestingly, in the kinetic regime where elimination of point defects at sinks is dominant over bulk recombination, the solute segregation does not directly depend on the dose rate but only on the density of sinks. This model provides new insight into the design of microstructures that mitigate chemical redistribution and improve radiation tolerance.

Femtosecond Electron Wave Packet Propagation and Diffraction: Towards Making the ``Molecular Movie"

NASA Astrophysics Data System (ADS)

Miller, R. J. Dwayne

2003-03-01

Time-resolved electron diffraction harbors great promise for achieving atomic resolution of the fastest chemical processes. The generation of sufficiently short electron pulses to achieve this real time view of a chemical reaction has been limited by problems in maintaining short electron pulses with realistic electron densities to the sample. The propagation dynamics of femtosecond electron packets in the drift region of a photoelectron gun are investigated with an N-body numerical simulation and mean-field model. This analyis shows that the redistribution of electrons inside the packet, arising from space-charge and dispersion contributions, changes the pulse envelope and leads to the development of a spatially linear axial velocity distribution. These results have been used in the design of femtosecond photoelectron guns with higher time resolution and novel electron-optical methods of pulse characterization that are approaching 100 fs timescales. Time-resolved diffraction studies with electron pulses of approximately 500 femtoseconds have focused on solid-liquid phase transitions under far from equilibrium conditions. This work gives a microscopic description of the melting process and illustrates the promise of atomically resolving transition state processes.

Low-dimensional thermoelectricity in graphene: The case of gated graphene superlattices

NASA Astrophysics Data System (ADS)

Molina-Valdovinos, S.; Martínez-Rivera, J.; Moreno-Cabrera, N. E.; Rodríguez-Vargas, I.

2018-07-01

Low-dimensional thermoelectricity is a key concept in modern thermoelectricity. This concept refers to the possibility to improve thermoelectric performance through redistribution of the density of states by reducing the dimensionality of thermoelectric devices. Among the most successful low-dimensional structures we can find superlattices of quantum wells, wires and dots. In this work, we show that this concept can be extended to cutting-edge materials like graphene. In specific, we carry out a systematic assessment of the thermoelectric properties of quantum well gated graphene superlattices. In particular, we find giant values for the Seebeck coefficient and the power factor by redistributing the density of states through the modulation of the fundamental parameters of the graphene superlattice. Even more important, these giant values can be further improved by choosing appropriately the angle of incidence of Dirac electrons, the number of superlattice periods, the width of the superlattice unit cell as well as the height of the barriers. We also find that the power factor presents a series of giant peaks, clustered in twin fashion, associated to the oscillating nature of the conductance. Finally, we consider that low-dimensional thermoelectricity in graphene and related 2D materials is promising and constitutes a possible route to push forward this exciting field.

Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state.

PubMed

Pradhan, Ekadashi; Magyar, Rudolph J; Akimov, Alexey V

2016-11-30

Understanding the dynamics of electron-ion energy transfer in warm dense (WD) matter is important to the measurement of equation of state (EOS) properties and for understanding the energy balance in dynamic simulations. In this work, we present a comprehensive investigation of nonadiabatic electron relaxation and thermal excitation dynamics in aluminum under high pressure and temperature. Using quantum-classical trajectory surface hopping approaches, we examine the role of nonadiabatic couplings and electronic decoherence in electron-nuclear energy transfer in WD aluminum. The computed timescales range from 400 fs to 4.0 ps and are consistent with existing experimental studies. We have derived general scaling relationships between macroscopic parameters of WD systems such as temperature or mass density and the timescales of energy redistribution between quantum and classical degrees of freedom. The scaling laws are supported by computational results. We show that electronic decoherence plays essential role and can change the functional dependencies qualitatively. The established scaling relationships can be of use in modelling of WD matter.

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

McClements, K. G.; Fredrickson, E. D.

Spherical tokamaks (STs) typically have lower magnetic fields than conventional tokamaks, but similar mass densities. Suprathermal ions with relatively modest energies, in particular beam-injected ions, consequently have speeds close to or exceeding the Alfvén velocity, and can therefore excite a range of Alfvénic instabilities which could be driven by (and affect the behaviour of) fusion α-particles in a burning plasma. STs heated with neutral beams, including the small tight aspect ratio tokamak (START), the mega amp spherical tokamak (MAST), the national spherical torus experiment (NSTX) and Globus-M, have thus provided an opportunity to study toroidal Alfvén eigenmodes (TAEs), together withmore » higher frequency global Alfvén eigenmodes (GAEs) and compressional Alfvén eigenmodes (CAEs), which could affect beam current drive and channel fast ion energy into bulk ions in future devices. In NSTX GAEs were correlated with a degradation of core electron energy confinement. In MAST pulses with reduced magnetic field, CAEs were excited across a wide range of frequencies, extending to the ion cyclotron range, but were suppressed when hydrogen was introduced to the deuterium plasma, apparently due to mode conversion at ion–ion hybrid resonances. At lower frequencies fishbone instabilities caused fast particle redistribution in some MAST and NSTX pulses, but this could be avoided by moving the neutral beam line away from the magnetic axis or by operating the plasma at either high density or elevated safety factor. Fast ion redistribution has been observed during GAE avalanches on NSTX, while in both NSTX and MAST fast ions were transported by saturated kink modes, sawtooth crashes, resonant magnetic perturbations and TAEs. The energy dependence of fast ion redistribution due to both sawteeth and TAEs has been studied in Globus-M. High energy charged fusion products are unconfined in present-day STs, but have been shown in MAST to provide a useful diagnostic of beam ion behaviour, supplementing the information provided by neutron detectors. In MAST electrons were accelerated to highly suprathermal energies as a result of edge localised modes, while in both MAST and NSTX ions were accelerated due to internal reconnection events. Lastly, ion acceleration has also been observed during merging-compression start-up in MAST.« less

Energetic particles in spherical tokamak plasmas

NASA Astrophysics Data System (ADS)

McClements, K. G.; Fredrickson, E. D.

2017-05-01

Spherical tokamaks (STs) typically have lower magnetic fields than conventional tokamaks, but similar mass densities. Suprathermal ions with relatively modest energies, in particular beam-injected ions, consequently have speeds close to or exceeding the Alfvén velocity, and can therefore excite a range of Alfvénic instabilities which could be driven by (and affect the behaviour of) fusion α-particles in a burning plasma. STs heated with neutral beams, including the small tight aspect ratio tokamak (START), the mega amp spherical tokamak (MAST), the national spherical torus experiment (NSTX) and Globus-M, have thus provided an opportunity to study toroidal Alfvén eigenmodes (TAEs), together with higher frequency global Alfvén eigenmodes (GAEs) and compressional Alfvén eigenmodes (CAEs), which could affect beam current drive and channel fast ion energy into bulk ions in future devices. In NSTX GAEs were correlated with a degradation of core electron energy confinement. In MAST pulses with reduced magnetic field, CAEs were excited across a wide range of frequencies, extending to the ion cyclotron range, but were suppressed when hydrogen was introduced to the deuterium plasma, apparently due to mode conversion at ion-ion hybrid resonances. At lower frequencies fishbone instabilities caused fast particle redistribution in some MAST and NSTX pulses, but this could be avoided by moving the neutral beam line away from the magnetic axis or by operating the plasma at either high density or elevated safety factor. Fast ion redistribution has been observed during GAE avalanches on NSTX, while in both NSTX and MAST fast ions were transported by saturated kink modes, sawtooth crashes, resonant magnetic perturbations and TAEs. The energy dependence of fast ion redistribution due to both sawteeth and TAEs has been studied in Globus-M. High energy charged fusion products are unconfined in present-day STs, but have been shown in MAST to provide a useful diagnostic of beam ion behaviour, supplementing the information provided by neutron detectors. In MAST electrons were accelerated to highly suprathermal energies as a result of edge localised modes, while in both MAST and NSTX ions were accelerated due to internal reconnection events. Ion acceleration has also been observed during merging-compression start-up in MAST.

Theoretical calculations of positron annihilation characteristics in inorganic solids -- Recent advances and problems

NASA Astrophysics Data System (ADS)

Sob, M.; Sormann, H.; Kuriplach, J.

Principles and applications of positron annihilation spectroscopy to electronic structure and defect studies are briefly reviewed and some recent advances and pending problems are illustrated by specific examples. In particular, it turns out that the sensitivity of calculated momentum densities of electron-positron annihilation pairs (MDAP) to the choice of electron crystal potential is higher or comparable to its sensitivity with respect to the choice of description of the electron-positron interaction. As a result, it is very hard to distinguish between various electron-positron interaction theories on the basis of the comparison of theoretical and experimental MDAPs. Furthermore, the positron affinity is determined theorttically for several systems having a band gap (semiconductors, insulators). It appears that the calculated positron affinities are significantly underestimated when compared to experimental data and, apparently, electron-positron interactions in such systems are not described satisfactorily by contemporary theoretical approaches. The above examples are related rather to electronic structure studies, but positrons are often used to investigate various open-volume defects in solids, which is dealt with in the last illustration. A non-selfconsistent computational technique suitable for the theoretical examination of configurations having large number (thousands) of non-equivalent atoms has been updated recently to treat non-periodic solids. It is based on the superposition of atomic densities in order to approximate the electronic density of the system studied. Though the charge redistribution due to selfconsistency effects is neglected, positron annihilation characteristics are determined quite reasonably. This allows for studying properties of extended defects like grain boundaries (and other interfaces), dislocations, precipitates, etc., which is very helpful when interpreting experimental positron annihilation data. Our technique is demonstrated for the case of nanocrystalline Ni where realistic atomic configurations are taken from large-scale molecular dynamics simulations.

Multiple Magnetic Storm Study of the High-Altitude Redistribution of Equatorial Plasma

NASA Astrophysics Data System (ADS)

Bust, G. S.; Crowley, G.; Curtis, N.; Anderson, D.

2008-12-01

During geomagnetic storms, particularly when prompt penetration electric fields (PPE) occur, the equatorial plasma can be lifted to very high altitudes and then diffuse along magnetic field lines to higher than normal latitudes. During these cases very high plasma density (total electron content (TEC) greater than 200 TECU) can be found at these higher latitudes. Shortly after the PPE lifts the equatorial plasma to higher altitudes, at least in the US sector, phenomena known as storm-enhanced density (SED) can occur. SEDs occur in the post-noon time frame and consist of a very high density bulge that seems to occur in the southern USA and Caribbean region, followed by a narrow plume of high density plasma that flows into the high-latitude throat near local noon, and across the polar cap. An outstanding research question is: Exactly how is the high density SED plasma, particularly in the bulge related to the PPE and lifting of the equatorial plasma? Ionospheric imaging of electron density and TEC seem to show a gap in density between the poleward extent of the equatorial plasma and the equatorial extent of the SED plasma. Further, there are magnetic storm events where SEDs do not form (November 2004 as a good example). This paper will investigate the relationship between the equatorial high altitude plasma distribution during magnetic storms, and the initiation and evolution of the SED feature. We will examine eight separate storms from 2003-2006 using the ionospheric data assimilation algorithm IDA4D. In particular we will focus on time periods when LEO satellite GPS TEC data is available from CHAMP, SACC, GRACE and the COSMIC constellation (2006 and beyond). These data sets directly measure the TEC above the satellites, and therefore are good tracers of the high altitude plasma distribution. IDA4D ingests these data sets and uses them to get an improved image of the plasma density for the topside ionosphere and plasmasphere. The resulting 4D images of high altitude densities will be cross compared for the various storms and the similarities and differences will be studied and correlated with various geophysical parameters such as the interplanetary magnetic field (Bz), Dst, hemispheric power, cross cap potential, PPE, equatorial vertical drifts, and the interplanetary electric field. The overall objective is to elucidate the physical relationships that govern the redistribution of equatorial plasma during storms, and the generation and evolution of SEDs.

Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

PubMed

Marković, Svetlana; Tošović, Jelena

2015-09-03

The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

How does a probe inserted into the discharge influence the plasma structure?

NASA Astrophysics Data System (ADS)

Yordanov, D.; Lishev, St.; Shivarova, A.

2016-05-01

Shielding the bias applied to the probe by the sheath formed around it and determination of parameters of unperturbed plasmas are in the basis of the probe diagnostics. The results from a two-dimensional model of a discharge with a probe inserted in it show that the probe influences the spatial distribution of the plasma parameters in the entire discharge. The increase (although slight) in the electron temperature, due to the increased losses of charged particles on the additional wall in the discharge (mainly the probe holder), leads to redistribution of the plasma density and plasma potential, as shown by the results obtained at the floating potential of the probe. The deviations due to the bias applied to the probe tip are stronger in the ion saturation region of the probe characteristics. The pattern of the spatial redistribution of the plasma parameters advances together with the movement of the probe deeper in the discharge. Although probe sheaths and probe characteristics resulting from the model are shown, the study does not aim at discussions on the theories for determination of the plasma density from the ion saturation current. Regardless of the modifications in the plasma behavior in the entire discharge, the deviations of the plasma parameters at the position of the probe tip and, respectively, the uncertainty which should be added as an error when the accuracy of the probe diagnostics is estimated do not exceed 10%. Consequently, the electron density and temperature obtained, respectively, at the position of the plasma potential on the probe characteristics and from its transition region are in reasonable agreement with the results from the model of the discharge without a probe. Being in the scope of research on a source of negative hydrogen ions with the design of a matrix of small radius inductive discharges, the model is specified for a low-pressure hydrogen discharge sustained in a small-radius tube.

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

Yordanov, D., E-mail: yordanov@phys.uni-sofia.bg; Lishev, St.; Shivarova, A.

Shielding the bias applied to the probe by the sheath formed around it and determination of parameters of unperturbed plasmas are in the basis of the probe diagnostics. The results from a two-dimensional model of a discharge with a probe inserted in it show that the probe influences the spatial distribution of the plasma parameters in the entire discharge. The increase (although slight) in the electron temperature, due to the increased losses of charged particles on the additional wall in the discharge (mainly the probe holder), leads to redistribution of the plasma density and plasma potential, as shown by themore » results obtained at the floating potential of the probe. The deviations due to the bias applied to the probe tip are stronger in the ion saturation region of the probe characteristics. The pattern of the spatial redistribution of the plasma parameters advances together with the movement of the probe deeper in the discharge. Although probe sheaths and probe characteristics resulting from the model are shown, the study does not aim at discussions on the theories for determination of the plasma density from the ion saturation current. Regardless of the modifications in the plasma behavior in the entire discharge, the deviations of the plasma parameters at the position of the probe tip and, respectively, the uncertainty which should be added as an error when the accuracy of the probe diagnostics is estimated do not exceed 10%. Consequently, the electron density and temperature obtained, respectively, at the position of the plasma potential on the probe characteristics and from its transition region are in reasonable agreement with the results from the model of the discharge without a probe. Being in the scope of research on a source of negative hydrogen ions with the design of a matrix of small radius inductive discharges, the model is specified for a low-pressure hydrogen discharge sustained in a small-radius tube.« less

Doping and vacancy effects of graphyne on SO2 adsorption.

PubMed

Kim, Sunkyung; Lee, Jin Yong

2017-05-01

The adsorption of sulfur dioxide (SO 2 ) on pristine and modified graphyne (including boron- or nitrogen- doping and introducing a single carbon atom defect) was investigated by density functional theory calculations. The structural, electronic, and magnetic properties of graphyne were changed according to the dopant atom site of doping and vacancy. SO 2 adsorption was obviously affected by modification of graphyne. SO 2 weakly interacted with pristine and nitrogen-doped graphynes. Boron doping at the sp-hybridized carbon site and introducing a single carbon atom vacancy in graphyne brought about a dramatic enhancement in SO 2 adsorption. The strongly chemisorbed SO 2 at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes. Copyright © 2017 Elsevier Inc. All rights reserved.

Organic heterojunctions: Contact-induced molecular reorientation, interface states, and charge re-distribution

PubMed Central

Opitz, Andreas; Wilke, Andreas; Amsalem, Patrick; Oehzelt, Martin; Blum, Ralf-Peter; Rabe, Jürgen P.; Mizokuro, Toshiko; Hörmann, Ulrich; Hansson, Rickard; Moons, Ellen; Koch, Norbert

2016-01-01

We reveal the rather complex interplay of contact-induced re-orientation and interfacial electronic structure – in the presence of Fermi-level pinning – at prototypical molecular heterojunctions comprising copper phthalocyanine (H16CuPc) and its perfluorinated analogue (F16CuPc), by employing ultraviolet photoelectron and X-ray absorption spectroscopy. For both layer sequences, we find that Fermi-level (EF) pinning of the first layer on the conductive polymer substrate modifies the work function encountered by the second layer such that it also becomes EF-pinned, however, at the interface towards the first molecular layer. This results in a charge transfer accompanied by a sheet charge density at the organic/organic interface. While molecules in the bulk of the films exhibit upright orientation, contact formation at the heterojunction results in an interfacial bilayer with lying and co-facial orientation. This interfacial layer is not EF-pinned, but provides for an additional density of states at the interface that is not present in the bulk. With reliable knowledge of the organic heterojunction’s electronic structure we can explain the poor performance of these in photovoltaic cells as well as their valuable function as charge generation layer in electronic devices. PMID:26887445

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

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

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

DOE PAGES

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; ...

2017-12-28

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Multi-instrumental Analysis of the Ionospheric Density Response to Geomagnetic Disturbances

NASA Astrophysics Data System (ADS)

Zakharenkova, I.; Astafyeva, E.

2014-12-01

Measurements provided by Low Earth Orbit (LEO) satellite missions have already proved to be very efficient in investigations of global redistribution of ionospheric plasma and thermosphere mass density during such phenomena as geomagnetic storms. LEO satellites have various instruments for research of the ionosphere response to the space weather events like GPS receiver for precise orbit determination (POD), total electron content estimation and radio occultation, altimeter, planar Langmuir probe, topside sounder, special detectors for particle fluxes, magnetometer etc. In this paper, we present results of joint analysis of LEO satellite data, in particular CHAMP, DMSP, JASON, as well as data provided by ground-based networks of GPS receivers and ionosonde stations for global ionospheric response to the geomagnetic disturbances. We use in-situ plasma density data from CHAMP and DMSP satellites, along with data of GPS receiver onboard CHAMP-satellite and ground-based GPS-receivers to study occurrence and global distribution of ionospheric irregularities during the main phase of the storm. Using CHAMP GPS measurements, we created maps of GPS phase fluctuation activity and found two specific zones of the most intense irregularities - first is the region of the auroral oval at high latitudes of both hemispheres, the second one is the low-latitudes/equatorial region between Africa and South America. The interhemispheric asymmetry of the ionospheric irregularities intensity and occurrence in polar region is discussed. Analysis of the topside TEC, derived from CHAMP onboard GPS POD antenna, indicate the significant redistribution of the topside ionospheric plasma density in the equatorial, middle and high-latitude ionosphere during main and recovery phases of geomagnetic storm. Multi-instrumental data allow to analyze in detail the complex modification and dynamics of the upper atmosphere in different altitudinal, spatial and temporal scales.

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

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

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

DOE PAGES

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

2017-11-14

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Characterization of Sulfur and Nanostructured Sulfur Battery Cathodes in Electron Microscopy Without Sublimation Artifacts

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

Levin, Barnaby D. A.; Zachman, Michael J.; Werner, Jörg G.

Abstract Lithium sulfur (Li–S) batteries have the potential to provide higher energy storage density at lower cost than conventional lithium ion batteries. A key challenge for Li–S batteries is the loss of sulfur to the electrolyte during cycling. This loss can be mitigated by sequestering the sulfur in nanostructured carbon–sulfur composites. The nanoscale characterization of the sulfur distribution within these complex nanostructured electrodes is normally performed by electron microscopy, but sulfur sublimates and redistributes in the high-vacuum conditions of conventional electron microscopes. The resulting sublimation artifacts render characterization of sulfur in conventional electron microscopes problematic and unreliable. Here, we demonstratemore » two techniques, cryogenic transmission electron microscopy (cryo-TEM) and scanning electron microscopy in air (airSEM), that enable the reliable characterization of sulfur across multiple length scales by suppressing sulfur sublimation. We use cryo-TEM and airSEM to examine carbon–sulfur composites synthesized for use as Li–S battery cathodes, noting several cases where the commonly employed sulfur melt infusion method is highly inefficient at infiltrating sulfur into porous carbon hosts.« less

Femtosecond buildup of phonon-plasmon coupling in photoexcited InP observed by ultrabroadband THz probing

NASA Astrophysics Data System (ADS)

Huber, Rupert; Kübler, Carl; Tübel, Stefan; Leitenstorfer, Alfred

2006-02-01

We study the ultrafast transition of a pure longitudinal optical phonon resonance to a coupled phonon-plasmon system. Following 10-fs photoexcitation of intrinsic indium phosphide, ultrabroadband THz opto-electronics monitors the buildup of coherent beats of the emerging hybrid modes directly in the time domain with sub-cycle resolution. Mutual repulsion and redistribution of the oscillator strength of the interacting phonons and plasmons are seen to emerge on a delayed femtosecond time scale. Both branches of the mixed modes are monitored for various excitation densities N. We observe a pronounced anticrossing of the coupled resonances as a function of N. The characteristic formation time for phonon-plasmon coupling exhibits density dependence. The time is approximately set by one oscillation cycle of the upper branch of the mixed modes.

Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

NASA Astrophysics Data System (ADS)

Lee, Yongju; Kwon, Dae-Gyeon; Kim, Gunn; Kwon, Young-Kyun

We use ab intio density functional theory to investigate the adsorption properties of acetylsalicylic acid or aspirin on a (10, 0) carbon nanotube (CNT) and a (8, 0) triazine-based graphitic carbon nitride nanotube (CNNT). It is found that an aspirin molecule binds stronger to the CNNT with its adsorption energy of 0.67 eV than to the CNT with 0.51 eV. The stronger adsorption energy on the CNNT is ascribed to the high reactivity of its N atoms with high electron affinity. The CNNT exhibits local electric dipole moments, which cause strong charge redistribution in the aspirin molecule adsorbed on the CNNT than on the CNT. We also explore the influence of an external electric field on the adsorption properties of aspirin on these nanotubes by examining the modifications in their electronic band structures, partial densities of states, and charge distributions. It is found that an electric field applied along a particular direction induces aspirin molecular states in the in-gap region of the CNNT implying a potential application of aspirin detection.

Development of a ferromagnetic component in the superconducting state of Fe-excess Fe1.12Te1-xSex by electronic charge redistribution

NASA Astrophysics Data System (ADS)

Li, Wen-Hsien; Karna, Sunil K.; Hsu, Han; Li, Chi-Yen; Lee, Chi-Hung; Sankar, Raman; Cheng Chou, Fang

2015-06-01

The general picture established so far for the links between superconductivity and magnetic ordering in iron chalcogenide Fe1+y(Te1-xSex) is that the substitution of Se for Te directly drives the system from the antiferromagnetic end into the superconducting regime. Here, we report on the observation of a ferromagnetic component that developed together with the superconducting transition in Fe-excess Fe1.12Te1-xSex crystals using neutron and x-ray diffractions, resistivity, magnetic susceptibility and magnetization measurements. The superconducting transition is accompanied by a negative thermal expansion of the crystalline unit cell and an electronic charge redistribution, where a small portion of the electronic charge flows from around the Fe sites toward the Te/Se sites. First-principles calculations show consistent results, revealing that the excess Fe ions play a more significant role in affecting the magnetic property in the superconducting state than in the normal state and the occurrence of an electronic charge redistribution through the superconducting transition.

Initiation and blocking of the action potential in an axon in weak ultrasonic or microwave fields

NASA Astrophysics Data System (ADS)

Shneider, M. N.; Pekker, M.

2014-05-01

In this paper, we analyze the effect of the redistribution of the transmembrane ion channels in an axon caused by longitudinal acoustic vibrations of the membrane. These oscillations can be excited by an external source of ultrasound and weak microwave radiation interacting with the charges sitting on the surface of the lipid membrane. It is shown, using the Hodgkin-Huxley model of the axon, that the density redistribution of transmembrane sodium channels may reduce the threshold of the action potential, up to its spontaneous initiation. At the significant redistribution of sodium channels in the membrane, the rarefaction zones of the transmembrane channel density are formed, blocking the propagation of the action potential. Blocking the action potential propagation along the axon is shown to cause anesthesia in the example case of a squid axon. Various approaches to experimental observation of the effects considered in this paper are discussed.

Energetic particles in spherical tokamak plasmas

DOE PAGES

McClements, K. G.; Fredrickson, E. D.

2017-03-21

Spherical tokamaks (STs) typically have lower magnetic fields than conventional tokamaks, but similar mass densities. Suprathermal ions with relatively modest energies, in particular beam-injected ions, consequently have speeds close to or exceeding the Alfvén velocity, and can therefore excite a range of Alfvénic instabilities which could be driven by (and affect the behaviour of) fusion α-particles in a burning plasma. STs heated with neutral beams, including the small tight aspect ratio tokamak (START), the mega amp spherical tokamak (MAST), the national spherical torus experiment (NSTX) and Globus-M, have thus provided an opportunity to study toroidal Alfvén eigenmodes (TAEs), together withmore » higher frequency global Alfvén eigenmodes (GAEs) and compressional Alfvén eigenmodes (CAEs), which could affect beam current drive and channel fast ion energy into bulk ions in future devices. In NSTX GAEs were correlated with a degradation of core electron energy confinement. In MAST pulses with reduced magnetic field, CAEs were excited across a wide range of frequencies, extending to the ion cyclotron range, but were suppressed when hydrogen was introduced to the deuterium plasma, apparently due to mode conversion at ion–ion hybrid resonances. At lower frequencies fishbone instabilities caused fast particle redistribution in some MAST and NSTX pulses, but this could be avoided by moving the neutral beam line away from the magnetic axis or by operating the plasma at either high density or elevated safety factor. Fast ion redistribution has been observed during GAE avalanches on NSTX, while in both NSTX and MAST fast ions were transported by saturated kink modes, sawtooth crashes, resonant magnetic perturbations and TAEs. The energy dependence of fast ion redistribution due to both sawteeth and TAEs has been studied in Globus-M. High energy charged fusion products are unconfined in present-day STs, but have been shown in MAST to provide a useful diagnostic of beam ion behaviour, supplementing the information provided by neutron detectors. In MAST electrons were accelerated to highly suprathermal energies as a result of edge localised modes, while in both MAST and NSTX ions were accelerated due to internal reconnection events. Lastly, ion acceleration has also been observed during merging-compression start-up in MAST.« less

High covalence in CuSO4 and the radicalization of sulfate: an X-ray absorption and density functional study.

PubMed

Szilagyi, Robert K; Frank, Patrick; DeBeer George, Serena; Hedman, Britt; Hodgson, Keith O

2004-12-27

Sulfur K-edge X-ray absorption spectroscopy (XAS) of anhydrous CuSO(4) reveals a well-resolved preedge transition feature at 2478.8 eV that has no counterpart in the XAS spectra of anhydrous ZnSO(4) or copper sulfate pentahydrate. Similar but weaker preedge features occur in the sulfur K-edge XAS spectra of [Cu(itao)SO(4)] (2478.4 eV) and [Cu[(CH(3))(6)tren]SO(4)] (2477.7 eV). Preedge features in the XAS spectra of transition metal ligands are generally attributed to covalent delocalization of a metal d-orbital hole into a ligand-based orbital. Copper L-edge XAS of CuSO(4) revealed that 56% of the Cu(II) 3d hole is delocalized onto the sulfate ligand. Hybrid density functional calculations on the two most realistic models of the covalent delocalization pathways in CuSO(4) indicate about 50% electron delocalization onto the sulfate oxygen-based 2p orbitals; however, at most 14% of that can be found on sulfate sulfur. Both experimental and computational results indicated that the high covalence of anhydrous CuSO(4) has made sulfate more like the radical monoanion, inducing an extensive mixing and redistribution of sulfur 3p-based unoccupied orbitals to lower energy in comparison to sulfate in ZnSO(4). It is this redistribution, rather than a direct covalent interaction between Cu(II) and sulfur, that is the origin of the observed sulfur XAS preedge feature. From pseudo-Voigt fits to the CuSO(4) sulfur K-edge XAS spectrum, a ground-state 3p character of 6% was quantified for the orbital contributing to the preedge transition, in reasonable agreement with the DFT calculation. Similar XAS fits indicated 2% sulfur 3p character for the preedge transition orbitals in [Cu(itao)SO(4)] and [Cu[(CH(3))(6)tren]SO(4)]. The covalent radicalization of ligands similar to sulfate, with consequent energy redistribution of the virtual orbitals, represents a new mechanism for the induction of ligand preedge XAS features. The high covalence of the Cu sites in CuSO(4) was found to be similar to that of Cu sites in oxidized cupredoxins, including its anistropic nature, and can serve as the simplest inorganic examples of intramolecular electron-transfer processes.

Effect of elastic strain redistribution on electronic band structures of compressively strained GaInAsP/InP membrane quantum wires

NASA Astrophysics Data System (ADS)

Ferdous, F.; Haque, A.

2007-05-01

The effect of redistribution of elastic strain relaxation on the energy band structures of GaInAsP/InP compressively strained membrane quantum wires fabricated by electron-beam lithography, reactive-ion etching and two-step epitaxial growth is theoretically studied using an 8-band k ṡp method. Anisotropic strain analysis by the finite element method shows that due to etching away the top and the bottom InP clad layers in membrane structures, redistribution of strain occurs. It is found that strain redistribution increases the effective bandgap of membrane quantum wire structures causing a blueshift of the emission frequency. Comparison with effective bandgap calculations neglecting confinement and band mixing demonstrates that neglect of these effects leads to an overestimation of the change in the bandgap. We have also investigated the effect of variation of wire width, barrier strain compensation, number of stacked quantum wire layers, and thickness of the top and the bottom residual InP layers in membrane structures on the change in the effective bandgap of membrane structures.

Intramolecular vibrational energy redistribution and intermolecular energy transfer of benzene in supercritical CO 2: measurements from the gas phase up to liquid densities

NASA Astrophysics Data System (ADS)

von Benten, R.; Charvat, A.; Link, O.; Abel, B.; Schwarzer, D.

2004-03-01

Femtosecond pump probe spectroscopy was employed to measure intramolecular vibrational energy redistribution (IVR) and intermolecular vibrational energy transfer (VET) of benzene in the gas phase and in supercritical (sc) CO 2. We observe two IVR time scales the faster of which proceeds within τ IVR(1)<0.5 ps. The slower IVR component has a time constant of τ IVR(2)=(48±5) ps in the gas phase and in scCO 2 is accelerated by interactions with the solvent. At the highest CO 2 density it is reduced to τ IVR(2)=(6±1) ps. The corresponding IVR rate constants show a similar density dependence as the VET rate constants. Model calculations suggest that both quantities correlate with the local CO 2 density in the immediate surrounding of the benzene molecule.

High-dose MeV electron irradiation of Si-SiO2 structures implanted with high doses Si+

NASA Astrophysics Data System (ADS)

Kaschieva, S.; Angelov, Ch; Dmitriev, S. N.

2018-03-01

The influence was studied of 22-MeV electron irradiation on Si-SiO2 structures implanted with high-fluence Si+ ions. Our earlier works demonstrated that Si redistribution is observed in Si+-ion-implanted Si-SiO2 structures (after MeV electron irradiation) only in the case when ion implantation is carried out with a higher fluence (1016 cm-2). We focused our attention on the interaction of high-dose MeV electron irradiation (6.0×1016 cm-2) with n-Si-SiO2 structures implanted with Si+ ions (fluence 5.4×1016 cm-2 of the same order magnitude). The redistribution of both oxygen and silicon atoms in the implanted Si-SiO2 samples after MeV electron irradiation was studied by Rutherford back-scattering (RBS) spectroscopy in combination with a channeling technique (RBS/C). Our results demonstrated that the redistribution of oxygen and silicon atoms in the implanted samples reaches saturation after these high doses of MeV electron irradiation. The transformation of amorphous SiO2 surface into crystalline Si nanostructures (after MeV electron irradiation) was evidenced by atomic force microscopy (AFM). Silicon nanocrystals are formed on the SiO2 surface after MeV electron irradiation. The shape and number of the Si nanocrystals on the SiO2 surface depend on the MeV electron irradiation, while their size increases with the dose. The mean Si nanocrystals height is 16-20 nm after irradiation with MeV electrons at the dose of 6.0×1016 cm-2.

FAST TRACK COMMUNICATION: Inhomogeneous charge redistribution in Xe clusters exposed to an intense extreme ultraviolet free electron laser

NASA Astrophysics Data System (ADS)

Iwayama, H.; Sugishima, A.; Nagaya, K.; Yao, M.; Fukuzawa, H.; Motomura, K.; Liu, X.-J.; Yamada, A.; Wang, C.; Ueda, K.; Saito, N.; Nagasono, M.; Tono, K.; Yabashi, M.; Ishikawa, T.; Ohashi, H.; Kimura, H.; Togashi, T.

2010-08-01

The emission of highly charged ions from Xe clusters exposed to intense extreme ultraviolet laser pulses (λ ~ 52 nm) from the free electron laser in Japan was investigated using ion momentum spectroscopy. With increasing average cluster size, we observed multiply charged ions Xez + up to z = 3. From kinetic energy distributions, we found that multiply charged ions were generated near the cluster surface. Our results suggest that charges are inhomogeneously redistributed in the cluster to lower the total energy stored in the clusters.

Magnetosphere-Ionosphere Energy Interchange in the Electron Diffuse Aurora

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Glocer, Alex; Himwich, E. W.

2014-01-01

The diffuse aurora has recently been shown to be a major contributor of energy flux into the Earth's ionosphere. Therefore, a comprehensive theoretical analysis is required to understand its role in energy redistribution in the coupled ionosphere-magnetosphere system. In previous theoretical descriptions of precipitated magnetospheric electrons (E is approximately 1 keV), the major focus has been the ionization and excitation rates of the neutral atmosphere and the energy deposition rate to thermal ionospheric electrons. However, these precipitating electrons will also produce secondary electrons via impact ionization of the neutral atmosphere. This paper presents the solution of the Boltzman-Landau kinetic equation that uniformly describes the entire electron distribution function in the diffuse aurora, including the affiliated production of secondary electrons (E greater than 600 eV) and their ionosphere-magnetosphere coupling processes. In this article, we discuss for the first time how diffuse electron precipitation into the atmosphere and the associated secondary electron production participate in ionosphere-magnetosphere energy redistribution.

A unifying approach to lattice dynamical and electronic properties of solids

NASA Astrophysics Data System (ADS)

Falter, C.

1988-06-01

A unified analysis of lattice dynamical and electronic properties of solids with special emphasis on the interaction between electrons and phonons is presented. The article is roughly divided into two parts reflecting different points of view. The density response of the electrons provides the link between these parts. In the first part, the microscopic theory in terms of the density response in crystals is discussed. Relations are pointed out between the density response approach and the density functional theory. The latter is used for a representation of the exchange-correlation interaction and the microscopic force constants. Relevant methods, as recently proposed by various authors for the calculation of the density response in inhomogeneous solids are discussed. Particular attention is paid to the development of a renormalized response description. Applications of this method to lattice dynamical and electronic properties are presented. In the second part an alternative physical concept, the quasi-ion approach, is outlined. This concept is shown to provide a microscopic basis for electronic charge localization in crystals and proves the importance of the correlation between crystal symmetry and many-body effects. Is is derived that within linear response theory an appropriate decomposition of the valence charge density leads uniquely to a spatially localized density contribution at the individual ion which follows its motion rigidly. The composite consisting of this partial density and the ion core is taken to be an individual entity, denoted as quasi-ion, from which the crystal is built up. In a certain sense this is a generalization of Ziman's concept of neutral pseudo-atoms being approximately valid in simple metals. New insight into the bonding mechanism and charge relaxation processes is shown to follow from this concept. In particular, we discuss the covalent, ionic and metallic bonding mechanisms, using the localized picture provided by the partial densities, on the same basis. The quasi-ion approach is also applied to the calculation of phonon-induced charge density redistributions and to the construction of a simplified formulation of microscopic lattice dynamics. Investigations of the phonon dispersion for different bonding types are given within a rigid quasi-ion model and extensions of this model are outlined. Among other things, these calculations indicate that bonding dynamics of (covalent) molecules and crystals can be described by relative rotations of the quasi-ions under the condition of rotational invariance of the system. Finally, possible applications of the quasi-ion concept to an approximate formulation of anharmonic lattice dynamics and the interaction between electrons and phonons are discussed. A numerical investigation of this interaction is presented and compared with the results from the rigid-ion model. As a consequence of the quasi-ion concept a consistent calculation of the phonon dispersion, the electronic band structure and the electron-phonon interaction becomes possible.

Understanding the electron-phonon interaction in polar crystals: Perspective presented by the vibronic theory

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Kristoffel, N.

2017-05-01

We outline our novel results relating to the physics of the electron-TO-phonon (el-TO-ph) interaction in a polar crystal. We explained why the el-TO-ph interaction becomes effectively strong in a ferroelectric, and showed how the electron density redistribution establishes favorable conditions for soft-behavior of the long-wavelength branch of the active TO vibration. In the context of the vibronic theory it has been demonstrated that at the macroscopic level the interaction of electrons with the polar zone-centre TO phonons can be associated with the internal long-range dipole forces. Also we elucidated a methodological issue of how local field effects are incorporated within the vibronic theory. These result provided not only substantial support for the vibronic mechanism of ferroelectricity but also presented direct evidence of equivalence between vibronic and the other lattice dynamics models. The corresponding comparison allowed us to introduce the original parametrization for constants of the vibronic interaction in terms of key material constants. The applicability of the suggested formula has been tested for a wide class of polar materials.

Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram.

PubMed

Das, Ranjita; Vigneresse, Jean-Louis; Chattaraj, Pratim Kumar

2013-11-01

Chemistry is the science of bond making and bond breaking which requires redistribution of electron density among the reactant partners. Accordingly acid-base and redox reactions form cardinal components in all branches of chemistry, e.g., inorganic, organic, physical or biochemistry. That is the reason it forms an integral part of the undergraduate curriculum all throughout the globe. In an electronegativity (χ)- hardness (η) landscape diagram the diagonal χ = η line separates reducing agents from oxidizing agents as well as Lewis acids from Lewis bases. While electronegativity is related to the degree of electron transfer between two reactants, hardness is related to the resistance to that process. Accordingly the electronegativities of oxidizing agents/Lewis acids are generally greater than the corresponding hardness values and the reverse is true for reducing agents/Lewis bases. Electrophiles and nucleophiles are also expected to follow similar trends.

Helical undulator based on partial redistribution of uniform magnetic field

NASA Astrophysics Data System (ADS)

Balal, N.; Bandurkin, I. V.; Bratman, V. L.; Fedotov, A. E.

2017-12-01

A new type of helical undulator based on redistribution of magnetic field of a solenoid by ferromagnetic helix has been proposed and studied both in theory and experiment. Such undulators are very simple and efficient for promising sources of coherent spontaneous THz undulator radiation from dense electron bunches formed in laser-driven photo-injectors.

Direct quantitative identification of the “surface trans-effect”

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

Deimel, Peter S.; Bababrik, Reda M.; Wang, Bin

The strong parallels between coordination chemistry and adsorption on metal surfaces, with molecules and ligands forming local bonds to individual atoms within a metal surface, have been established over many years of study. The recently proposed “surface trans-effect” (STE) appears to be a further manifestation of this analogous behaviour, but so far the true nature of the modified molecule–metal surface bonding has been unclear. The STE could play an important role in determining the reactivities of surface-supported metal–organic complexes, influencing the design of systems for future applications. However, the current understanding of this effect is incomplete and lacks reliable structuralmore » parameters with which to benchmark theoretical calculations. Using X-ray standing waves, we demonstrate that ligation of ammonia and water to iron phthalocyanine (FePc) on Ag(111) increases the adsorption height of the central Fe atom; dispersion corrected density functional theory calculations accurately model this structural effect. The calculated charge redistribution in the FePc/H 2O electronic structure induced by adsorption shows an accumulation of charge along the σ-bonding direction between the surface, the Fe atom and the water molecule, similar to the redistribution caused by ammonia. Finally, this apparent σ-donor nature of the observed STE on Ag(111) is shown to involve bonding to the delocalised metal surface electrons rather than local bonding to one or more surface atoms, thus indicating that this is a true surface trans-effect.« less

Direct quantitative identification of the “surface trans-effect”

DOE PAGES

Deimel, Peter S.; Bababrik, Reda M.; Wang, Bin; ...

2016-06-09

The strong parallels between coordination chemistry and adsorption on metal surfaces, with molecules and ligands forming local bonds to individual atoms within a metal surface, have been established over many years of study. The recently proposed “surface trans-effect” (STE) appears to be a further manifestation of this analogous behaviour, but so far the true nature of the modified molecule–metal surface bonding has been unclear. The STE could play an important role in determining the reactivities of surface-supported metal–organic complexes, influencing the design of systems for future applications. However, the current understanding of this effect is incomplete and lacks reliable structuralmore » parameters with which to benchmark theoretical calculations. Using X-ray standing waves, we demonstrate that ligation of ammonia and water to iron phthalocyanine (FePc) on Ag(111) increases the adsorption height of the central Fe atom; dispersion corrected density functional theory calculations accurately model this structural effect. The calculated charge redistribution in the FePc/H 2O electronic structure induced by adsorption shows an accumulation of charge along the σ-bonding direction between the surface, the Fe atom and the water molecule, similar to the redistribution caused by ammonia. Finally, this apparent σ-donor nature of the observed STE on Ag(111) is shown to involve bonding to the delocalised metal surface electrons rather than local bonding to one or more surface atoms, thus indicating that this is a true surface trans-effect.« less

The effects of temperature on optical properties of InGaN/GaN multiple quantum well light-emitting diodes

NASA Astrophysics Data System (ADS)

Li, Yi; Zhu, Youhua; Huang, Jing; Deng, Honghai; Wang, Meiyu; Yin, HaiHong

2017-02-01

The effects of temperature on the optical properties of InGaN/GaN quantum well (QW) light-emitting diodes have been investigated by using the six-by-six K-P method taking into account the temperature dependence of band gaps, lattice constants, and elastic constants. The numerical results indicate that the increase of temperature leads to the decrease of the spontaneous emission rate at the same injection current density due to the redistribution of carrier density and the increase of the non-radiative recombination rate. The product of Fermi-Dirac distribution functions of electron fc n and hole ( 1 - fv U m ) for the transitions between the three lowest conduction subbands (c1-c3) and the top six valence subbands (v1-v6) is larger at the lower temperature, which indicates that there are more electron-hole pairs distributed on the energy levels. It should be noted that the optical matrix elements of the inter-band transitions slightly increase at the higher temperature. In addition, the internal quantum efficiency of the InGaN/GaN QW structure is evidently decreased with increasing temperature.

The Mott transition in the strong coupling perturbation theory

NASA Astrophysics Data System (ADS)

Sherman, A.

2015-01-01

Using the strong coupling diagram technique a self-consistent equation for the electron Green's function is derived for the repulsive Hubbard model. Terms of two lowest orders of the ratio of the bandwidth Δ to the Hubbard repulsion U are taken into account in the irreducible part of the Larkin equation. The obtained equation is shown to retain causality and reduces to Green's function of uncorrelated electrons in the limit U → 0. Calculations were performed for the semi-elliptical initial band. It is shown that the approximation describes the Mott transition, which occurs at Uc =√{ 3 } Δ / 2. This value coincides with that obtained in the Hubbard-III approximation. At half-filling, for 0 < U Uc the Mott gap disappears.

Experimental and computational studies on the electronic excited states of nitrobenzene

NASA Astrophysics Data System (ADS)

Krishnakumar, Sunanda; Das, Asim Kumar; Singh, Param Jeet; Shastri, Aparna; Rajasekhar, B. N.

2016-11-01

The gas phase electronic absorption spectrum of nitrobenzene (C6H5NO2) in the 4.5-11.2 eV region is recorded using synchrotron radiation with a view to comprehend the nature of the excited states. Electronic excited states of nitrobenzene are mainly classified as local excitations within the benzene ring or nitro group and charge transfer excitations between the benzene and nitro group, with some transitions showing percentage from both. The nature of molecular orbitals, their orderings and energies are obtained from density functional theory calculations which help in assigning partially assigned/unassigned features in earlier photoelectron spectroscopy studies. Optimized geometry of ionic nitrobenzene predicts redistribution of charge density in the benzene ring rather than the nitro group resulting in stabilization of the benzene ring π orbitals in comparison to the neutral molecule. Time dependent density functional theory computations are found to describe the experimental spectra well with respect to energies, relative intensities and nature of the observed transitions in terms of valence, Rydberg or charge transfer type. New insights into the interpretation of 1B2u←1A1g and 1B1u←1A1g shifted benzene transitions in light of the present computational calculations are presented. The first few members of the ns, np and nd type Rydberg series in nitrobenzene, converging to the first six ionization potentials, identified in the spectra as weak but sharp peaks are reported for the first time. In general, transitions to the lowest three unoccupied molecular orbitals 4b1, 3a2 and 5b1 are valence or charge transfer in nature, while excitations to higher orbitals are predominantly Rydberg in nature. This work presents a consolidated experimental study and theoretical interpretation of the electronic absorption spectrum of nitrobenzene.

Characterisation of [Cu4S], the catalytic site in nitrous oxide reductase, by EPR spectroscopy.

PubMed

Oganesyan, Vasily S; Rasmussen, Tim; Fairhurst, Shirley; Thomson, Andrew J

2004-04-07

The enzyme nitrous oxide reductase (N(2)OR) has a unique tetranuclear copper centre [Cu(4)S], called Cu(Z), at the catalytic site for the two-electron reduction of N(2)O to N(2). The X- and Q-band EPR spectra have been recorded from two forms of the catalytic site of the enzyme N(2)OR from Paracoccus pantotrophus, namely, a form prepared anaerobically, Cu(Z), that undergoes a one-electron redox cycle and Cu(Z)*, prepared aerobically, which cannot be redox cycled. The spectra of both species are axial with that of Cu(Z) showing a rich hyperfine splitting in the g||-region at X-band. DFT calculations were performed to gain insight into the electronic configuration and ground-state properties of Cu(Z) and to calculate EPR parameters. The results for the oxidation state [Cu(+1)(3)Cu(+2)(1)S](3+) are in good agreement with values obtained from the fitting of experimental spectra, confirming the absolute oxidation state of Cu(Z). The unpaired spin density in this configuration is delocalised over four copper ions, thus, Cu(I) 20.1%, Cu(II) 9.5%, Cu(III) 4.8% and Cu(IV) 9.2%, the mu(4)-sulfide ion and oxygen ligand. The three copper ions carrying the highest spin density plus the sulfide ion lie approximately in the same plane while the fourth copper ion is perpendicular to this plane and carries only 4.8% spin density. It is suggested that the atoms in this plane represent the catalytic core of Cu(Z), allowing electron redistribution within the plane during interaction with the substrate, N(2)O.

Intramolecular vibrational redistribution of CH 2I 2 dissolved in supercritical Xe

NASA Astrophysics Data System (ADS)

Sekiguchi, K.; Shimojima, A.; Kajimoto, O.

2003-03-01

Intramolecular vibrational energy redistribution (IVR) of CH 2I 2 in supercritical Xe has been studied. The first overtone of the C-H stretching mode was excited with a near infrared laser pulse and the transient UV absorption near 390 nm was monitored. Signals showed a rise and decay profile, which gave the IVR and VET (intermolecular vibrational energy transfer) rates, respectively. Solvent density dependence of each rate was obtained by tuning the pressure at a constant temperature. The IVR rate in supercritical Xe increased with increasing solvent density and asymptotically reached a limiting value. This result suggests that the IVR process of CH 2I 2 in condensed phase is a solvent-assisted process.

Hall-MHD and PIC Modeling of the Conduction-to-Opening Transition in a Plasma Opening Switch

NASA Astrophysics Data System (ADS)

Schumer, J. W.; SwanekampDdagger, S. B.; Ottinger, P. F.; Commisso, R. J.; Weber, B. V.

1998-11-01

Utilizing the fast opening characteristics of a plasma opening switch (POS), inductive energy storage devices can generate short-duration high-power pulses (<0.1 μ s, >1 TW) with current rise-times on the order of 10 ns. Plasma redistribution and thinning during the POS conduction phase can be modeled adequately with MHD methods. By including the Hall term in Ohm's Law, MHD methods can simulate plasmas with density gradient scale lengths between c/ω_pe < Ln < c/ω_pi. However, the neglect of electron inertia (c/ω_pe) and space-charge separation (λ_De) by single-fluid theory eventually becomes invalid in small gap regions that form during POS opening. PIC methods are well-suited for low-density plasmas, but are numerically taxed by high-density POS regions. An interface converts MHD (Mach2) output into PIC (Magic) input suitable for validating various transition criteria through comparison of current and density distributions from both methods. We will discuss recent progress in interfacing Hall-MHD and PIC simulations. Work supported by Defense Special Weapons Agency. ^ NRL-NRC Research Associate. hspace0.25in ^ JAYCOR, Vienna, VA 22102.

Stereological analysis of gravitropism in protonemata of the moss Ceratodon

NASA Technical Reports Server (NTRS)

Walker, L. M.; Sack, F. D.

1997-01-01

Apical cells of dark-grown protonemata of the moss Cerotodon purpureus are negatively gravitropic. Previous light microscopy has shown that reorientation to the horizontal induces amyloplast sedimentation and redistribution of microtubules. To determine whether other components become redistributed laterally or axially, the apical 35 micrometers of both vertical and horizontal apical cells were compared stereologically using transmission electron microscopy. Reorientation to the horizontal changed the longitudinal distributions of tubular ER, Golgi stacks, and vesicles but not cisternal ER, mitochondria, and plastids. Only plastids showed a statistically significant lateral redistribution after horizontal placement. Qualitative examination of the sedimentation zone showed plastids sedimented close to peripherally located ER with vacuoles displaced above plastids. These results argue against a model where differential tip growth results from a redistribution of Golgi stacks or exocytic vesicles.

Hot-electron-induced hydrogen redistribution and defect generation in metal-oxide-semiconductor capacitors

NASA Astrophysics Data System (ADS)

Buchanan, D. A.; Marwick, A. D.; Dimaria, D. J.; Dori, L.

1994-09-01

Redistribution of hydrogen caused by hot-electron injection has been studied by hydrogen depth profiling with N-15 nuclear reaction analysis and electrical methods. Internal photoemission and Fowler-Nordheim injection were used for electron injection into large Al-gate and polysilicon-gate capacitors, respectively. A hydrogen-rich layer (about 10(exp 15) atoms/sq cm) observed at the Al/SiO2 interface was found to serve as the source of hydrogen during the hot-electron stress. A small fraction of the hydrogen released from this layer was found to be retrapped near the Si/SiO2 interface for large electron fluences in the Al-gate samples. Within the limit of detectability, about 10(exp 14)/sq cm, no hydrogen was measured using nuclear reaction analysis in the polysilicon-gate samples. The buildup of hydrogen at the Si/SiO2 interface exhibits a threshold at about 1 MV/cm, consistent with the threshold for electron heating in SiO2. In the 'wet' SiO2 films with purposely introduced excess hydrogen, the rate of hydrogen buildup at the Si/SiO2 interface is found to be significantly greater than that found in the 'dry' films. During electron injection, hydrogen redistribution was also confirmed via the deactivation of boron dopant in the silicon substrate. The generation rates of interface states, neutral electron traps, and anomalous positive charge are found to increase with increasing hydrogen buildup in the substrate and the initial hydrogen concentration in the film. It is concluded that the generation of defects is preceded by the hot-electron-induced release and transport of atomic hydrogen and it is the chemical reaction of this species within the metal-oxide-semiconductor structure that generates the electrically active defects.

Observation of instability-induced current redistribution in a spherical-torus plasma.

PubMed

Menard, J E; Bell, R E; Gates, D A; Kaye, S M; LeBlanc, B P; Levinton, F M; Medley, S S; Sabbagh, S A; Stutman, D; Tritz, K; Yuh, H

2006-09-01

A motional Stark effect diagnostic has been utilized to reconstruct the parallel current density profile in a spherical-torus plasma for the first time. The measured current profile compares favorably with neoclassical theory when no large-scale magnetohydrodynamic instabilities are present in the plasma. However, a current profile anomaly is observed during saturated interchange-type instability activity. This apparent anomaly can be explained by redistribution of neutral beam injection current drive and represents the first observation of interchange-type instabilities causing such redistribution. The associated current profile modifications contribute to sustaining the central safety factor above unity for over five resistive diffusion times, and similar processes may contribute to improved operational scenarios proposed for ITER.

Time-resolved generation of membrane potential by ba3 cytochrome c oxidase from Thermus thermophilus coupled to single electron injection into the O and OH states.

PubMed

Siletsky, Sergey A; Belevich, Ilya; Belevich, Nikolai P; Soulimane, Tewfik; Wikström, Mårten

2017-11-01

Two electrogenic phases with characteristic times of ~14μs and ~290μs are resolved in the kinetics of membrane potential generation coupled to single-electron reduction of the oxidized "relaxed" O state of ba 3 oxidase from T. thermophilus (O→E transition). The rapid phase reflects electron redistribution between Cu A and heme b. The slow phase includes electron redistribution from both Cu A and heme b to heme a 3 , and electrogenic proton transfer coupled to reduction of heme a 3 . The distance of proton translocation corresponds to uptake of a proton from the inner water phase into the binuclear center where heme a 3 is reduced, but there is no proton pumping and no reduction of Cu B . Single-electron reduction of the oxidized "unrelaxed" state (O H →E H transition) is accompanied by electrogenic reduction of the heme b/heme a 3 pair by Cu A in a "fast" phase (~22μs) and transfer of protons in "middle" and "slow" electrogenic phases (~0.185ms and ~0.78ms) coupled to electron redistribution from the heme b/heme a 3 pair to the Cu B site. The "middle" and "slow" electrogenic phases seem to be associated with transfer of protons to the proton-loading site (PLS) of the proton pump, but when all injected electrons reach Cu B the electronic charge appears to be compensated by back-leakage of the protons from the PLS into the binuclear site. Thus proton pumping occurs only to the extent of ~0.1 H + /e - , probably due to the formed membrane potential in the experiment. Copyright © 2017 Elsevier B.V. All rights reserved.

First-principles study of native defects in bulk Sm2CuO4 and its (001) surface structure

NASA Astrophysics Data System (ADS)

Zheng, Fubao; Zhang, Qinfang; Meng, Qiangqiang; Wang, Baolin; Song, Fengqi; Yunoki, Seiji; Wang, Guanghou

2018-04-01

Using the first-principles calculations based on the density functional theory, we have studied the bulk defect formation and surface structures of Sm2CuO4. To ensure the accuracy of calculations, the spin order of Cu atoms is rechecked and it is the well-known nearest-neighbor antiferromagnetic ground state, which can be attributed to the hole-mediated superexchange through the strong pdσ hybridization interaction between Cu dx2-y2 electron and the neighboring oxygen px (or py) electron. Under each present experimental condition, the Sm vacancy has a very high formation energy and is unlikely to be stable. The Cu vacancy is a shallow acceptor, which is preferred under O-rich conditions, whereas the O vacancy is a donor and energetically favorable under O-poor conditions. To construct its (001) surface structure, CuOO, CuO, and Cu terminated surfaces are found to be most favorable under different experimental conditions. The stable surface structures are always accompanied by significant surface atomic reconstructions and electron charge redistribution, which are intimately correlated to each other.

Zone plate method for electronic holographic display using resolution redistribution technique.

PubMed

Takaki, Yasuhiro; Nakamura, Junya

2011-07-18

The resolution redistribution (RR) technique can increase the horizontal viewing-zone angle and screen size of electronic holographic display. The present study developed a zone plate method that would reduce hologram calculation time for the RR technique. This method enables calculation of an image displayed on a spatial light modulator by performing additions of the zone plates, while the previous calculation method required performing the Fourier transform twice. The derivation and modeling of the zone plate are shown. In addition, the look-up table approach was introduced for further reduction in computation time. Experimental verification using a holographic display module based on the RR technique is presented.

Transformation of apparent ocean wave spectra observed from an aircraft sensor platform

NASA Technical Reports Server (NTRS)

Poole, L. R.

1976-01-01

The problem considered was transformation of a unidirectional apparent ocean wave spectrum observed from an aircraft sensor platform into the true spectrum that would be observed from a stationary platform. Spectral transformation equations were developed in terms of the linear wave dispersion relationship and the wave group speed. An iterative solution to the equations was outlined and used to transform reference theoretical apparent spectra for several assumed values of average water depth. Results show that changing the average water depth leads to a redistribution of energy density among the various frequency bands of the transformed spectrum. This redistribution is most severe when much of the energy density is expected, a priori, to reside at relatively low true frequencies.

Shift of semimetal-semiconductor bond direction on “0 1 1” to “1 1 1” Bismuth quazi-two-dimension system

NASA Astrophysics Data System (ADS)

Yazdani, Ahmad; Hamreh, Sajad

2018-03-01

The electronic structure of the nanocrystallines and quasi-two-dimensional systems strongly impressed by the thermodynamic- behavior mainly due to excess of hidden surface free energy. Therefore, the stability of crystalline structure’s change could be related to band-offset of bond rupturing of atomic displacements. whereas for the electronic-structure of "Bi" it seams the competition of L.S and bond exchange should be effectively dominated. Besides all of the characters behave spatial like strong sensitive oxidation here it is supposed that strong correlated electronic structure in the absence of oxygen is resulted on direction of redistribution of surface chemical bond formation before any reconstructive structure. Where • The metallic direction of electronic structure “0 1 1” is changed to “1 1 1” semiconductor direction. • the effect of L.S is more evident on the local density of state while it is not observable around the fermi level. • Strong effect of spin-orbit interaction on splitting of the valance to nearly conduction band around the fermi level is more evident.

Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots.

PubMed

Douglas-Gallardo, Oscar A; Sánchez, Cristián Gabriel; Vöhringer-Martinez, Esteban

2018-04-14

Nowadays, the search for efficient methods able to reduce the high atmospheric carbon dioxide concentration has turned into a very dynamic research area. Several environmental problems have been closely associated with the high atmospheric level of this greenhouse gas. Here, a novel system based on the use of surface-functionalized silicon quantum dots (sf-SiQDs) is theoretically proposed as a versatile device to bind carbon dioxide. Within this approach, carbon dioxide trapping is modulated by a photoinduced charge redistribution between the capping molecule and the silicon quantum dots (SiQDs). The chemical and electronic properties of the proposed SiQDs have been studied with a Density Functional Theory and Density Functional Tight-Binding (DFTB) approach along with a time-dependent model based on the DFTB framework. To the best of our knowledge, this is the first report that proposes and explores the potential application of a versatile and friendly device based on the use of sf-SiQDs for photochemically activated carbon dioxide fixation.

Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots

NASA Astrophysics Data System (ADS)

Douglas-Gallardo, Oscar A.; Sánchez, Cristián Gabriel; Vöhringer-Martinez, Esteban

2018-04-01

Nowadays, the search for efficient methods able to reduce the high atmospheric carbon dioxide concentration has turned into a very dynamic research area. Several environmental problems have been closely associated with the high atmospheric level of this greenhouse gas. Here, a novel system based on the use of surface-functionalized silicon quantum dots (sf-SiQDs) is theoretically proposed as a versatile device to bind carbon dioxide. Within this approach, carbon dioxide trapping is modulated by a photoinduced charge redistribution between the capping molecule and the silicon quantum dots (SiQDs). The chemical and electronic properties of the proposed SiQDs have been studied with a Density Functional Theory and Density Functional Tight-Binding (DFTB) approach along with a time-dependent model based on the DFTB framework. To the best of our knowledge, this is the first report that proposes and explores the potential application of a versatile and friendly device based on the use of sf-SiQDs for photochemically activated carbon dioxide fixation.

Importance of biologically active aurora-like ultraviolet emission: stochastic irradiation of Earth and Mars by flares and explosions.

PubMed

Smith, David S; Scalo, John; Wheeler, J Craig

2004-10-01

Habitable planets will be subject to intense sources of ionizing radiation and fast particles from a variety of sources--from the host star to distant explosions--on a variety of timescales. Monte Carlo calculations of high-energy irradiation suggest that the surfaces of terrestrial-like planets with thick atmospheres (column densities greater than about 100 g cm(-2)) are well protected from directly incident X-rays and gamma-rays, but we find that sizeable fractions of incident ionizing radiation from astrophysical sources can be redistributed to biologically and chemically important ultraviolet wavelengths, a significant fraction of which can reach the surface. This redistribution is mediated by secondary electrons, resulting from Compton scattering and X-ray photoabsorption, the energies of which are low enough to excite and ionize atmospheric molecules and atoms, resulting in a rich aurora-like spectrum. We calculate the fraction of energy redistributed into biologically and chemically important wavelength regions for spectra characteristic of stellar flares and supernovae using a Monte-Carlo transport code and then estimate the fraction of this energy that is transmitted from the atmospheric altitudes of redistribution to the surface for a few illustrative cases. For atmospheric models corresponding to the Archean Earth, we assume no significant ultraviolet absorbers, only Rayleigh scattering, and find that the fraction of incident ionizing radiation that is received at the surface in the form of redistributed ultraviolet in the biologically relevant 200-320 nm region (UV-C and UV-B bands) can be up to 4%. On the present-day Earth with its ultraviolet ozone shield, this fraction is found to be 0.2%. Both values are many orders of magnitude higher than the fraction of direct ionizing radiation reaching the surface. This result implies that planetary organisms will be subject to mutationally significant, if intermittent, fluences of UV-B and harder radiation even in the presence of a narrow-band ultraviolet shield like ozone. We also calculate the surficial transmitted fraction of ionizing radiation and redistributed ultraviolet radiation for two illustrative evolving Mars atmospheres whose initial surface pressures were 1 bar. We discuss the frequency with which redistributed ultraviolet flux from parent star flares exceeds the parent star ultraviolet flux at the planetary surface. We find that the redistributed ultraviolet from parent star flares is probably a fairly rare intermittent event for habitable zone planets orbiting solar-type stars except when they are young, but should completely dominate the direct steady ultraviolet radiation from the parent star for planets orbiting all stars less massive than about 0.5 solar masses. Our results suggest that coding organisms on such planets (and on the early Earth) may evolve very differently than on contemporary Earth, with diversity and evolutionary rate controlled by a stochastically varying mutation rate and frequent hypermutation episodes.

Mechanism of action of anions on the electron transport chain in thylakoid membranes of higher plants.

PubMed

Singh-Rawal, Pooja; Zsiros, Ottó; Bharti, Sudhakar; Garab, Gyozo; Jajoo, Anjana

2011-04-01

With an aim to improve our understanding of the mechanisms behind specific anion effects in biological membranes, we have studied the effects of sodium salts of anions of varying valency in thylakoid membranes. Rates of electron transport of PS II and PS I, 77K fluorescence emission and excitation spectra, cyclic electron flow around PS I and circular dichroism (CD) spectra were measured in thylakoid membranes in order to elucidate a general mechanism of action of inorganic anions on photosynthetic electron transport chain. Re-distribution of absorbed excitation energy has been observed as a signature effect of inorganic anions. In the presence of anions, such as nitrite, sulphate and phosphate, distribution of absorbed excitation energy was found to be more in favor of Photosystem I (PS I). The amount of energy distributed towards PS I depended on the valency of the anion. In this paper, we propose for the first time that energy re-distribution and its valence dependence may not be the effect of anions per se. The entry of negative charge (anion) is accompanied by influx of positive charge (protons) to maintain a balance of charge across the thylakoid membranes. As reflected by the CD spectra, the observed energy re-distribution could be a result of structural rearrangements of the protein complexes of PS II caused by changes in the ionic environment of the thylakoid lumen.

Magnetic nano-oscillator driven by pure spin current.

PubMed

Demidov, Vladislav E; Urazhdin, Sergei; Ulrichs, Henning; Tiberkevich, Vasyl; Slavin, Andrei; Baither, Dietmar; Schmitz, Guido; Demokritov, Sergej O

2012-12-01

With the advent of pure-spin-current sources, spin-based electronic (spintronic) devices no longer require electrical charge transfer, opening new possibilities for both conducting and insulating spintronic systems. Pure spin currents have been used to suppress noise caused by thermal fluctuations in magnetic nanodevices, amplify propagating magnetization waves, and to reduce the dynamic damping in magnetic films. However, generation of coherent auto-oscillations by pure spin currents has not been achieved so far. Here we demonstrate the generation of single-mode coherent auto-oscillations in a device that combines local injection of a pure spin current with enhanced spin-wave radiation losses. Counterintuitively, radiation losses enable excitation of auto-oscillation, suppressing the nonlinear processes that prevent auto-oscillation by redistributing the energy between different modes. Our devices exhibit auto-oscillations at moderate current densities, at a microwave frequency tunable over a wide range. These findings suggest a new route for the implementation of nanoscale microwave sources for next-generation integrated electronics.

Ultrafast Charge Transfer of a Valence Double Hole in Glycine Driven Exclusively by Nuclear Motion

NASA Astrophysics Data System (ADS)

Li, Zheng; Vendrell, Oriol; Santra, Robin

2015-10-01

We explore theoretically the ultrafast transfer of a double electron hole between the functional groups of glycine after K -shell ionization and subsequent Auger decay. Although a large energy gap of about 15 eV initially exists between the two electronic states involved and coherent electronic dynamics play no role in the hole transfer, we find that the double hole is transferred within 3 to 4 fs between both functional ends of the glycine molecule driven solely by specific nuclear displacements and non-Born-Oppenheimer effects. The nuclear displacements along specific vibrational modes are of the order of 15% of a typical chemical bond between carbon, oxygen, and nitrogen atoms and about 30% for bonds involving hydrogen atoms. The time required for the hole transfer corresponds to less than half a vibrational period of the involved nuclear modes. This finding challenges the common wisdom that nuclear dynamics of the molecular skeleton are unimportant for charge transfer processes at the few-femtosecond time scale and shows that they can even play a prominent role. It also indicates that in x-ray imaging experiments, in which ionization is unavoidable, valence electron redistribution caused by nuclear dynamics might be much faster than previously anticipated. Thus, non-Born-Oppenheimer effects may affect the apparent electron densities extracted from such measurements.

Ultrafast Charge Transfer of a Valence Double Hole in Glycine Driven Exclusively by Nuclear Motion.

PubMed

Li, Zheng; Vendrell, Oriol; Santra, Robin

2015-10-02

We explore theoretically the ultrafast transfer of a double electron hole between the functional groups of glycine after K-shell ionization and subsequent Auger decay. Although a large energy gap of about 15 eV initially exists between the two electronic states involved and coherent electronic dynamics play no role in the hole transfer, we find that the double hole is transferred within 3 to 4 fs between both functional ends of the glycine molecule driven solely by specific nuclear displacements and non-Born-Oppenheimer effects. The nuclear displacements along specific vibrational modes are of the order of 15% of a typical chemical bond between carbon, oxygen, and nitrogen atoms and about 30% for bonds involving hydrogen atoms. The time required for the hole transfer corresponds to less than half a vibrational period of the involved nuclear modes. This finding challenges the common wisdom that nuclear dynamics of the molecular skeleton are unimportant for charge transfer processes at the few-femtosecond time scale and shows that they can even play a prominent role. It also indicates that in x-ray imaging experiments, in which ionization is unavoidable, valence electron redistribution caused by nuclear dynamics might be much faster than previously anticipated. Thus, non-Born-Oppenheimer effects may affect the apparent electron densities extracted from such measurements.

Covalent bonding: the fundamental role of the kinetic energy.

PubMed

Bacskay, George B; Nordholm, Sture

2013-08-22

This work addresses the continuing disagreement between two prevalent schools of thought concerning the mechanism of covalent bonding. According to Hellmann, Ruedenberg, and Kutzelnigg, a lowering of the kinetic energy associated with electron delocalization is the key stabilization mechanism. The opposing view of Slater, Feynman, and Bader has maintained that the source of stabilization is electrostatic potential energy lowering due to electron density redistribution to binding regions between nuclei. Despite the large body of accurate quantum chemical work on a range of molecules, the debate concerning the origin of bonding continues unabated, even for H2(+), the simplest of covalently bound molecules. We therefore present here a detailed study of H2(+), including its formation, that uses a sequence of computational methods designed to reveal the relevant contributing mechanisms as well as the spatial density distributions of the kinetic and potential energy contributions. We find that the electrostatic mechanism fails to provide real insight or explanation of bonding, while the kinetic energy mechanism is sound and accurate but complex or even paradoxical to those preferring the apparent simplicity of the electrostatic model. We further argue that the underlying mechanism of bonding is in fact of dynamical character, and analyses that focus on energy do not reveal the origin of covalent bonding in full clarity.

Theoretical studies of the work functions of Pd-based bimetallic surfaces

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

Ding, Zhao-Bin; Wu, Feng; Wang, Yue-Chao

2015-06-07

Work functions of Pd-based bimetallic surfaces, including mainly M/Pd(111), Pd/M, and Pd/M/Pd(111) (M = 4d transition metals, Cu, Au, and Pt), are studied using density functional theory. We find that the work function of these bimetallic surfaces is significantly different from that of parent metals. Careful analysis based on Bader charges and electron density difference indicates that the variation of the work function in bimetallic surfaces can be mainly attributed to two factors: (1) charge transfer between the two different metals as a result of their different intrinsic electronegativity, and (2) the charge redistribution induced by chemical bonding between themore » top two layers. The first factor can be related to the contact potential, i.e., the work function difference between two metals in direct contact, and the second factor can be well characterized by the change in the charge spilling out into vacuum. We also find that the variation in the work functions of Pd/M/Pd(111) surfaces correlates very well with the variation of the d-band center of the surface Pd atom. The findings in this work can be used to provide general guidelines to design new bimetallic surfaces with desired electronic properties.« less

Selective adsorption of toluene-3,4-dithiol on Si(553)-Au surfaces

NASA Astrophysics Data System (ADS)

Suchkova, Svetlana; Hogan, Conor; Bechstedt, Friedhelm; Speiser, Eugen; Esser, Norbert

2018-01-01

The adsorption of small organic molecules onto vicinal Au-stabilized Si(111) surfaces is shown to be a versatile route towards controlled growth of ordered organic-metal hybrid one-dimensional nanostructures. Density functional theory is used to investigate the site-specific adsorption of toluene-3,4-dithiol (TDT) molecules onto the clean Si(553)-Au surface and onto a co-doped surface whose steps are passivated by hydrogen. We find that the most reactive sites involve bonding to silicon at the step edge or on the terraces, while gold sites are relatively unfavored. H passivation and TDT adsorption both induce a controlled charge redistribution within the surface layer, causing the surface metallicity, electronic structure, and chemical reactivity of individual adsorption sites to be substantially altered.

Charge transfer properties of pentacene adsorbed on silver: DFT study

NASA Astrophysics Data System (ADS)

N, Rekha T.; Rajkumar, Beulah J. M.

2015-06-01

Charge transfer properties of pentacene adsorbed on silver is investigated using DFT methods. Optimized geometry of pentacene after adsorption on silver indicates distortion in hexagonal structure of the ring close to the silver cluster and deviations in co-planarity of carbon atoms due to the variations in bond angles and dihedral angles. Theoretically simulated absorption spectrum has a symmetric surface plasmon resonance peak around 486nm corresponding to the transfer of charge from HOMO-2 to LUMO. Theoretical SERS confirms the process of adsorption, tilted orientation of pentacene on silver surface and the charge transfers reported. Localization of electron density arising from redistribution of electrostatic potential together with a reduced bandgap of pentacene after adsorption on silver suggests its utility in the design of electro active organic semiconducting devices.

Current profile redistribution driven by neutral beam injection in a reversed-field pinch

NASA Astrophysics Data System (ADS)

Parke, E.; Anderson, J. K.; Brower, D. L.; Den Hartog, D. J.; Ding, W. X.; Johnson, C. A.; Lin, L.

2016-05-01

Neutral beam injection in reversed-field pinch (RFP) plasmas on the Madison Symmetric Torus [Dexter et al., Fusion Sci. Technol. 19, 131 (1991)] drives current redistribution with increased on-axis current density but negligible net current drive. Internal fluctuations correlated with tearing modes are observed on multiple diagnostics; the behavior of tearing mode correlated structures is consistent with flattening of the safety factor profile. The first application of a parametrized model for island flattening to temperature fluctuations in an RFP allows inferrence of rational surface locations for multiple tearing modes. The m = 1, n = 6 mode is observed to shift inward by 1.1 ± 0.6 cm with neutral beam injection. Tearing mode rational surface measurements provide a strong constraint for equilibrium reconstruction, with an estimated reduction of q0 by 5% and an increase in on-axis current density of 8% ± 5%. The inferred on-axis current drive is consistent with estimates of fast ion density using TRANSP [Goldston et al., J. Comput. Phys. 43, 61 (1981)].

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

NASA Astrophysics Data System (ADS)

Beckett, Daniel; Krukau, Aliaksandr; Raghavachari, Krishnan

2017-11-01

The ONIOM hybrid method has found considerable success in QM:QM studies designed to approximate a high level of theory at a significantly reduced cost. This cost reduction is achieved by treating only a small model system with the target level of theory and the rest of the system with a low, inexpensive, level of theory. However, the choice of an appropriate model system is a limiting factor in ONIOM calculations and effects such as charge redistribution across the model system boundary must be considered as a source of error. In an effort to increase the general applicability of the ONIOM model, a method to treat the charge redistribution effect is developed using constrained density functional theory (CDFT) to constrain the charge experienced by the model system in the full calculation to the link atoms in the truncated model system calculations. Two separate CDFT-ONIOM schemes are developed and tested on a set of 20 reactions with eight combinations of levels of theory. It is shown that a scheme using a scaled Lagrange multiplier term obtained from the low-level CDFT model calculation outperforms ONIOM at each combination of levels of theory from 32% to 70%.

Response of Ca2+-ATPase to clinorotaion of pea seedlings. O. M. Nedukha and E. L. Kordyum

NASA Astrophysics Data System (ADS)

Nedukha, Olena

2016-07-01

The present study was aimed to reveal of response of Ca2+-ATPase activity of cortex cells in distal elongation zone of Pisum sativum root to slow clinorotation. Pea seedlings were grown on a horizontal clinostat (2 rpm) and in the stationary control for 6 days. The electron-cytochemical method was used to examine the effects of imitated microgravity on the distribution of Ca2+-ATPase in outer layers of root cortex. The quantitative analysis of the density of cytochemical reaction products was measured using the Image J program. Electron microscopy showed the presence of electron-dense lead phosphate precipitated grains, the enzymatic activity reaction products on the plasma membrane, membranes of vesicular structures, endoplasmic reticulum (ER) and on organelles envelope in both of samples of the stationary control and clinorotated seedlings. We revealed the sensitivity of Ca2+-ATPase to clinorotation. The quantitative analysis of the area and density of enzymatic activity reaction products revealed that clinorotation led to the decrease of 3.4 times the density of reaction products on the plasma membrane and the increase of reaction products density on endomembranes and organelles membranes, in particular: in 2.2 times on mitochondria membranes; in 1.3 times - on membranes of ER; in 2.5 times - on tonoplast; by an order of magnitude greater - on contacting membranes of organelles with plasma membrane in comparison with such in cells of control samples. The data analysis can indicate an intensification of calcium pump on endomembranes, on envelopes of cytoplasmic organelles and nucleus. The obtained data suggest that the redistribution of Ca2+-ATPase activity in cells can be mediated by the activation of certain isoforms of enzyme or/and by an activation of Ca2+/H+ antiporter in plasma membrane that helps to maintain optimal calcium balance in plant cells under imitated microgravity.

Kinetics of incorporation/redistribution of photosensitizer hypericin to/from high-density lipoproteins.

PubMed

Joniova, Jaroslava; Buriankova, Luboslava; Buzova, Diana; Miskovsky, Pavol; Jancura, Daniel

2014-11-20

By means of fluorescence spectroscopy we have studied the kinetics of interaction of a photosensitizer hypericin (Hyp) with high-density lipoproteins (HDL). Hyp is incorporated into HDL molecules as monomer till ratio Hyp/HDL ∼8:1 and above this ratio forms non-fluorescent aggregates. This number is different from that found in the case of Hyp incorporation into low-density lipoprotein (LDL) molecules (8:1 vs 30:1). The difference is mainly attributed to the smaller size of HDL in comparison with LDL molecule. Biphasic kinetics of Hyp association with HDL was observed. The rapid phase of incorporation is completed within seconds, while the slow one lasts several minutes. The kinetics of the association of Hyp molecules with free HDL, Hyp/HDL=10:1 complex and the redistribution of Hyp from Hyp/HDL=70:1 complex to free HDL molecules reveal a qualitative similar characteristics of these processes with those observed for the interaction of Hyp with LDL. However, the incorporation of Hyp into HDL in the "slow" phase is more rapid than to LDL and extend of Hyp penetration into lipoproteins in the fast phase is also much higher in the case of HDL. The lower concentration of cholesterol molecules in outer shell of HDL particles is probably the determining factor for the more rapid kinetics of Hyp incorporation to and redistribution from these molecules when comparing with LDL particles. Copyright © 2014 Elsevier B.V. All rights reserved.

Three-dimensional temporal and spatial distribution of adult Rhyzopertha dominica in stored wheat and corn under different temperatures, moisture contents, and adult densities.

PubMed

Jian, Fuji; Larson, Ron; Jayas, Digvir S; White, Noel D G

2012-08-01

Three-dimensional temporal and spatial distributions of adult Rhyzopertha dominica (F.) at adult densities of 1.0, 5.0, and 10.0 adults per kg grain and at 20 +/- 1, 25 +/- 1, and 30 +/- 1 degrees C were determined in 1.5 t bins filled with wheat (Triticum aestivum L.) with 11.0 +/- 0.8, 13.0 +/- 0.6, and 15.0 +/- 0.5% moisture content (wet basis) or corn (Zea mays L.) with 13.0 +/- 0.2% moisture content (wet basis). At each of five sampled locations, grain was separated into three 15-kg vertical layers, and adult numbers in each layer were counted. Inside both corn and wheat, adults did not prefer any location in the same layer except at high introduced insect density in wheat. The adults were recovered from any layer of the corn and >12, 65, and 45% of adults were recovered in the bottom layer of the corn at 20, 25, and 30 degrees C; respectively. However, <1% of adults were recovered in the bottom layer of wheat. Numbers of adults correlated with those in adjacent locations in both vertical and horizontal directions, and the temporal continuous property existed in both wheat and corn. Adults had highly clumped distribution at any grain temperature and moisture content. This aggregation behavior decreased with the increase of adult density and redistribution speed. Grain type influenced their redistribution speed, and this resulted in the different redistribution patterns inside wheat and corn bulks. These characterized distribution patterns could be used to develop sampling plans and integrated pest management programs in stored grain bins.

47 CFR 73.9007 - Robustness requirements for covered demodulator products.

Code of Federal Regulations, 2010 CFR

2010-10-01

... RADIO SERVICES RADIO BROADCAST SERVICES Digital Broadcast Television Redistribution Control § 73.9007...-available tools or equipment also means specialized electronic tools or software tools that are widely... requirements set forth in this subpart. Such specialized electronic tools or software tools includes, but is...

Positron states and annihilation characteristics of surface-trapped positrons at the oxidized Cu(110) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Olenga, Antoine; Weiss, A. H.

2013-03-01

The process by which oxide layers are formed on metal surfaces is still not well understood. In this work we present the results of theoretical studies of positron states and annihilation characteristics of surface-trapped positrons at the oxidized Cu(110) surface. An ab-initio investigation of stability and associated electronic properties of different adsorption phases of oxygen on Cu(110) has been performed on the basis of density functional theory and using DMOl3 code. The changes in the positron work function and the surface dipole moment when oxygen atoms occupy on-surface and sub-surface sites have been attributed to charge redistribution within the first two layers, buckling effects within each layer and interlayer expansion. The computed positron binding energy, positron surface state wave function, and annihilation probabilities of surface trapped positrons with relevant core electrons demonstrate their sensitivity to oxygen coverage, elemental content, atomic structure of the topmost layers of surfaces, and charge transfer effects. Theoretical results are compared with experimental data obtained from studies of oxidized transition metal surfaces using positron annihilation induced Auger electron spectroscopy. This work was supported in part by the National Science Foundation Grant DMR-0907679.

First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

NASA Astrophysics Data System (ADS)

Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

2018-06-01

We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

NASA Astrophysics Data System (ADS)

Zhang, Yu; Tang, Fu-Ling; Xue, Hong-Tao; Lu, Wen-Jiang; Liu, Jiang-Fei; Huang, Min

2015-02-01

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about -1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about -6.5 to -5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about -5.0 to -1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer.

Waves in the middle and upper atmosphere of Mars as seen by the Radio Science Experiment MaRS on Mars Express

NASA Astrophysics Data System (ADS)

Tellmann, S.; Paetzold, M.; Häusler, B.; Hinson, D. P.; Peter, K.; Tyler, G. L.

2017-12-01

Atmospheric waves play a crucial role in the Martian atmosphere. They are responsible for the redistribution of momentum, energy and dust and for the coupling of the different atmospheric regions on Mars. Almost all kinds of waves have been observed in the lower atmosphere (e.g. stationary and transient waves, baroclinic waves as well as migrating and non-migrating thermal tides, gravity waves, etc...). Atmospheric waves are also known to exist in the middle atmosphere of Mars ( 70-120 km, e.g. by the SPICAM instrument on Mars Express). In the thermosphere, thermal tides have been observed e.g. by radio occultation or accelerometer measurements on MGS. Recently, the NGIMS instrument on MAVEN reported gravity waves in the thermosphere of Mars. Radio Science profiles from the Mars Express Radio Science experiment MaRS on Mars Express can analyse the temperature, pressure and neutral number density profiles in the lower atmosphere (from a few hundred metres above the surface up to 40-50 km) and electron density profiles in the ionosphere of Mars. Wavelike structures have been detected below the main ionospheric layers (M1 & M2) and in the topside of the ionosphere. The two coherent frequencies of the MaRS experiment allow to discriminate between plasma density fluctuations in the ionosphere and Doppler related frequency shifts caused by spacecraft movement. A careful analysis of the observed electron density fluctuations in combination with sensitivity studies of the radio occultation technique will be used to classify the observed fluctuations. The MaRS experiment is funded by DLR under grant 50QM1401.

Waves in the middle and upper atmosphere of Mars as seen by the Radio Science Experiment MaRS on Mars Express

NASA Astrophysics Data System (ADS)

Tellmann, Silvia Anna; Paetzold, Martin; Häusler, Bernd; Hinson, David P.; Peter, Kerstin; Tyler, G. Leonard

2017-10-01

Atmospheric waves play a crucial role for the dynamics in the Martian atmosphere. They are responsible for the redistribution of momentum, energy and dust and the coupling of the different atmospheric regions on Mars.Almost all kinds of waves have been observed in the lower atmosphere (e.g. stationary and transient waves, baroclinic waves as well as migrating and non-migrating thermal tides, and gravity waves). Atmospheric waves are also known to exist in the middle atmosphere of Mars (~70-120 km, e.g. by the SPICAM instrument on Mars Express). In the thermosphere, thermal tides have been observed e.g. by radio occultation or accelerometer measurements on MGS. Recently, the NGIMS instrument on MAVEN reported gravity waves in the thermosphere of Mars.Radio Science profiles from the Mars Express Radio Science experiment MaRS on Mars Express can analyse the temperature, pressure and neutral number density profiles in the lower atmosphere (from a few hundred metres above the surface up to ~ 40-50 km) and electron density profiles in the ionosphere of Mars.Wavelike structures have been detected below the main ionospheric layers (M1 & M2) and in the topside of the ionosphere. The two coherent frequencies of the MaRS experiment allow to discriminate between plasma density fluctuations in the ionosphere and Doppler related frequency shifts caused by spacecraft movement.A careful analysis of the observed electron density fluctuations in combination with sensitivity studies of the radio occultation technique will be used to classify the observed fluctuations.The MaRS experiment is funded by DLR under grant 50QM1401.

The cytochrome b6f complex at the crossroad of photosynthetic electron transport pathways.

PubMed

Tikhonov, Alexander N

2014-08-01

Regulation of photosynthetic electron transport at the level of the cytochrome b6f complex provides efficient performance of the chloroplast electron transport chain (ETC). In this review, after brief overview of the structural organization of the chloroplast ETC, the consideration of the problem of electron transport control is focused on the plastoquinone (PQ) turnover and its interaction with the b6f complex. The data available show that the rates of plastoquinol (PQH2) formation in PSII and its diffusion to the b6f complex do not limit the overall rate of electron transfer between photosystem II (PSII) and photosystem I (PSI). Analysis of experimental and theoretical data demonstrates that the rate-limiting step in the intersystem chain of electron transport is determined by PQH2 oxidation at the Qo-site of the b6f complex, which is accompanied by the proton release into the thylakoid lumen. The acidification of the lumen causes deceleration of PQH2 oxidation, thus impeding the intersystem electron transport. Two other mechanisms of regulation of the intersystem electron transport have been considered: (i) "state transitions" associated with the light-induced redistribution of solar energy between PSI and PSII, and (ii) redistribution of electron fluxes between alternative pathways (noncyclic electron transport and cyclic electron flow around PSI). Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Master equation theory applied to the redistribution of polarized radiation in the weak radiation field limit. V. The two-term atom

NASA Astrophysics Data System (ADS)

Bommier, Véronique

2017-11-01

Context. In previous papers of this series, we presented a formalism able to account for both statistical equilibrium of a multilevel atom and coherent and incoherent scatterings (partial redistribution). Aims: This paper provides theoretical expressions of the redistribution function for the two-term atom. This redistribution function includes both coherent (RII) and incoherent (RIII) scattering contributions with their branching ratios. Methods: The expressions were derived by applying the formalism outlined above. The statistical equilibrium equation for the atomic density matrix is first formally solved in the case of the two-term atom with unpolarized and infinitely sharp lower levels. Then the redistribution function is derived by substituting this solution for the expression of the emissivity. Results: Expressions are provided for both magnetic and non-magnetic cases. Atomic fine structure is taken into account. Expressions are also separately provided under zero and non-zero hyperfine structure. Conclusions: Redistribution functions are widely used in radiative transfer codes. In our formulation, collisional transitions between Zeeman sublevels within an atomic level (depolarizing collisions effect) are taken into account when possible (I.e., in the non-magnetic case). However, the need for a formal solution of the statistical equilibrium as a preliminary step prevents us from taking into account collisional transfers between the levels of the upper term. Accounting for these collisional transfers could be done via a numerical solution of the statistical equilibrium equation system.

Secondary Electron Emission Spectroscopy of Diamond Surfaces

NASA Technical Reports Server (NTRS)

Krainsky, Isay L.; Asnin, Vladimir M.; Petukhov, Andre G.

1999-01-01

This report presents the results of the secondary electron emission spectroscopy study of hydrogenated diamond surfaces for single crystals and chemical vapor-deposited polycrystalline films. One-electron calculations of Auger spectra of diamond surfaces having various hydrogen coverages are presented, the major features of the experimental spectra are explained, and a theoretical model for Auger spectra of hydrogenated diamond surfaces is proposed. An energy shift and a change in the line shape of the carbon core-valence-valence (KVV) Auger spectra were observed for diamond surfaces after exposure to an electron beam or by annealing at temperatures higher than 950 C. This change is related to the redistribution of the valence-band local density of states caused by hydrogen desorption from the surface. A strong negative electron affinity (NEA) effect, which appeared as a large, narrow peak in the low-energy portion of the spectrum of the secondary electron energy distribution, was also observed on the diamond surfaces. A fine structure in this peak, which was found for the first time, reflected the energy structure of the bottom of the conduction band. Further, the breakup of the bulk excitons at the surface during secondary electron emission was attributed to one of the features of this structure. The study demonstrated that the NEA type depends on the extent of hydrogen coverage of the diamond surface, changing from the true type for the completely hydrogenated surface to the effective type for the partially hydrogenated surface.

Magnetic anisotropy of metal functionalized phthalocyanine 2D networks

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

Zhu, Guojun; Zhang, Yun; Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn

2016-06-15

The magnetic anisotropy of metal including Cr, Mn, Fe, Co, Mo, Tc, Ru, Rh, W, Re, Os, Ir atoms functionalized phthalocyanine networks have been investigated with first-principles calculations. The magnetic moments can be expressed as 8-n μ{sub B} with n the electronic number of outmost d shell in the transition metals. The huge magnetocrystalline anisotropy energy (MAE) is obtained by torque method. Especially, the MAE of Re functionalized phthalocyanine network is about 20 meV with an easy axis perpendicular to the plane of phthalocyanine network. The MAE is further manipulated by applying the external biaxial strain. It is found thatmore » the MAE is linear increasing with the external strain in the range of −2% to 2%. Our results indicate an effective approach to modulate the MAE for practical application. - Graphical abstract: The charge density redistribution (ρ{sub MPc}-ρ{sub M}-ρ{sub Pc}) and spin density of the CoPc molecule, from top- and side-views. Purple and green isosurfaces indicate charge depletion and accumulation, respectively. Display Omitted.« less

Shaping of the axial power density distribution in the core to minimize the vapor volume fraction at the outlet of the VVER-1200 fuel assemblies

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

Savander, V. I.; Shumskiy, B. E., E-mail: borisshumskij@yandex.ru; Pinegin, A. A.

The possibility of decreasing the vapor fraction at the VVER-1200 fuel assembly outlet by shaping the axial power density field is considered. The power density field was shaped by axial redistribution of the concentration of the burnable gadolinium poison in the Gd-containing fuel rods. The mathematical modeling of the VVER-1200 core was performed using the NOSTRA computer code.

The Sheath Transport Observer for the Redistribution of Mass (STORM) Image

NASA Technical Reports Server (NTRS)

Kuntz, Kip; Collier, Michael; Sibeck, David G.; Porter, F. Scott; Carter, J. A.; Cravens, Thomas; Omidi, N.; Robertson, Ina; Sembay, S.; Snowden, Steven L.

2008-01-01

All of the solar wind energy that powers magnetospheric processes passes through the magnetosheath and magnetopause. Global images of the magnetosheath and magnetopause boundary layers will resolve longstanding controversy surrounding fundamental phenomena that occur at the magnetopause and provide information needed to improve operational space weather models. Recent developments showing that soft X-rays (0.15-1 keV) result from high charge state solar wind ions undergoing charge exchange recombination through collisions with exospheric neutral atoms has led to the realization that soft X-ray imaging can provide global maps of the high-density shocked solar wind within the magnetosheath and cusps, regions lying between the lower density solar wind and magnetosphere. We discuss an instrument concept called the Sheath Transport Observer for the Redistribution of Mass (STORM), an X-ray imager suitable for simultaneously imaging the dayside magnetosheath, the magnetopause boundary layers, and the cusps.

The Sheath Transport Observer for the Redistribution of Mass (STORM) Imager

NASA Technical Reports Server (NTRS)

Collier, Michael R.; Sibeck, David G.; Porter, F. Scott; Burch, J.; Carter, J. A.; Cravens, Thomas; Kuntz, Kip; Omidi, N.; Read, A.; Robertson, Ina;

Unsteady Shear Disturbances Within a Two Dimensional Stratified Flow

NASA Technical Reports Server (NTRS)

Yokota, Jeffrey W.

1992-01-01

The origin and evolution of shear disturbances within a stratified, inviscid, incompressible flow are investigated numerically by a Clebsch/Weber decomposition based scheme. In contrast to homogeneous flows, within which vorticity can be redistributed but not generated, the presence of a density stratification can render an otherwise irrotational flow vortical. In this work, a kinematic decomposition of the unsteady Euler equations separates the unsteady velocity field into rotational and irrotational components. The subsequent evolution of these components is used to study the influence various velocity disturbances have on both stratified and homogeneous flows. In particular, the flow within a two-dimensional channel is used to investigate the evolution of rotational disturbances, generated or convected, downstream from an unsteady inflow condition. Contrasting simulations of both stratified and homogeneous flows are used to distinguish between redistributed inflow vorticity and that which is generated by a density stratification.

Redistribution of resonance radiation. II - The effect of magnetic fields.

NASA Technical Reports Server (NTRS)

Omont, A.; Cooper, J.; Smith, E. W.

1973-01-01

Previously obtained results for scattering of radiation in the presence of collisions are restated in a density matrix formalism which employs an irreducible-tensor description of the radiation field. This formalism is particularly useful for problems associated with radiative transfer theory. The redistribution is then extended to include the effect of a weak magnetic field. By averaging over a finite bandwidth which is on the order of the Doppler width, simplified expressions of physical significance for the scattering in the Doppler core and the Lorentz wings are obtained. Expressions are also obtained for the corresponding source function of radiative transfer theory.

Current profile redistribution driven by neutral beam injection in a reversed-field pinch

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

Parke, E.; Department of Physics, University of Wisconsin-Madison 1150 University Ave., Madison, Wisconsin 53706; Anderson, J. K.

2016-05-15

Neutral beam injection in reversed-field pinch (RFP) plasmas on the Madison Symmetric Torus [Dexter et al., Fusion Sci. Technol. 19, 131 (1991)] drives current redistribution with increased on-axis current density but negligible net current drive. Internal fluctuations correlated with tearing modes are observed on multiple diagnostics; the behavior of tearing mode correlated structures is consistent with flattening of the safety factor profile. The first application of a parametrized model for island flattening to temperature fluctuations in an RFP allows inferrence of rational surface locations for multiple tearing modes. The m = 1, n = 6 mode is observed to shift inward by 1.1 ± 0.6 cm withmore » neutral beam injection. Tearing mode rational surface measurements provide a strong constraint for equilibrium reconstruction, with an estimated reduction of q{sub 0} by 5% and an increase in on-axis current density of 8% ± 5%. The inferred on-axis current drive is consistent with estimates of fast ion density using TRANSP [Goldston et al., J. Comput. Phys. 43, 61 (1981)].« less

Noncovalent Interactions between Dopamine and Regular and Defective Graphene.

PubMed

Fernández, Ana C Rossi; Castellani, Norberto J

2017-08-05

The role of noncovalent interactions in the adsorption of biological molecules on graphene is a subject of fundamental interest regarding the use of graphene as a material for sensing and drug delivery. The adsorption of dopamine on regular graphene and graphene with monovacancies (GV) is theoretically studied within the framework of density functional theory. Several adsorption modes are considered, and notably those in which the dopamine molecule is oriented parallel or quasi-parallel to the surface are the more stable. The adsorption of dopamine on graphene implies an attractive interaction of a dispersive nature that competes with Pauli repulsion between the occupied π orbitals of the dopamine ring and the π orbitals of graphene. If dopamine adsorbs at the monovacancy in the A-B stacking mode, a hydrogen bond is produced between one of the dopamine hydroxy groups and one carbon atom around the vacancy. The electronic charge redistribution due to adsorption is consistent with an electronic drift from the graphene or GV surface to the dopamine molecule. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Upper-hybrid wave-driven Alfvenic turbulence in magnetized dusty plasmas

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

Misra, A. P.; Banerjee, S.

The nonlinear dynamics of coupled electrostatic upper-hybrid (UH) and Alfven waves (AWs) is revisited in a magnetized electron-ion plasma with charged dust impurities. A pair of nonlinear equations that describe the interaction of UH wave envelopes (including the relativistic electron mass increase) and the density as well as the compressional magnetic field perturbations associated with the AWs are solved numerically to show that many coherent solitary patterns can be excited and saturated due to modulational instability of unstable UH waves. The evolution of these solitary patterns is also shown to appear in the states of spatiotemporal coherence, temporal as wellmore » as spatiotemporal chaos, due to collision and fusion among the patterns in stochastic motion. Furthermore, these spatiotemporal features are demonstrated by the analysis of wavelet power spectra. It is found that a redistribution of wave energy takes place to higher harmonic modes with small wavelengths, which, in turn, results in the onset of Alfvenic turbulence in dusty magnetoplasmas. Such a scenario can occur in the vicinity of Saturn's magnetosphere as many electrostatic solitary structures have been observed there by the Cassini spacecraft.« less

N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties.

PubMed

Shao, Yangfan; Zhang, Fang; Shi, Xingqiang; Pan, Hui

2017-11-01

Two dimensional (2D) nanomaterials have demonstrated huge potential in wide applications from nanodevices to energy harvesting/storage. In this work, we propose a new class of 2D monolayers, nitrogen-functionalized MXenes (Nb 2 CN 2 and Ta 2 CN 2 ), based on density-functional theory (DFT). We find that these monolayers are direct semiconductors with near linear energy dispersions at the Γ point. M 2 CN 2 monolayers have significant small effective mass and show an ultra-high mobility of up to 10 6 cm 2 V -1 s -1 . We show that the electronic structures of the M 2 CN 2 monolayers can be easily controlled by biaxial and uniaxial strains. Importantly, the carrier mobility and direct band gap can be dramatically increased within a certain range of strain. A direct-indirect band gap transition can be triggered and the band gap can be tuned under strain. The tunable electronic properties are attributed to the structural changes and charge redistribution under stain. Our findings demonstrate that N-functionalized MXenes are promising materials for nanodevices with high speed and low power.

Multi-field plasma sandpile model in tokamaks and applications

NASA Astrophysics Data System (ADS)

Peng, X. D.; Xu, J. Q.

2016-08-01

A multi-field sandpile model of tokamak plasmas is formulated for the first time to simulate the dynamic process with interaction between avalanche events on the fast/micro time-scale and diffusive transports on the slow/macro time-scale. The main characteristics of the model are that both particle and energy avalanches of sand grains are taken into account simultaneously. New redistribution rules of a sand-relaxing process are defined according to the transport properties of special turbulence which allows the uphill particle transport. Applying the model, we first simulate the steady-state plasma profile self-sustained by drift wave turbulences in the Ohmic discharge of a tokamak. A scaling law as f = a q0 b + c for the relation of both center-density n ( 0 ) and electron (ion) temperatures T e ( 0 ) ( T i ( 0 ) ) with the center-safety-factor q 0 is found. Then interesting work about the nonlocal transport phenomenon observed in tokamak experiments proceeds. It is found that the core electron temperature increases rapidly in response to the edge cold pulse and inversely it decreases in response to the edge heat pulse. The results show that the nonlocal response of core electron temperature depending on the amplitudes of background plasma density and temperature is more remarkable in a range of gas injection rate. Analyses indicate that the avalanche transport caused by plasma drift instabilities with thresholds is a possible physical mechanism for the nonlocal transport in tokamaks. It is believed that the model is capable of being applied to more extensive questions occurring in the transport field.

Circular dichroism measurements at an x-ray free-electron laser with polarization control

NASA Astrophysics Data System (ADS)

Hartmann, G.; Lindahl, A. O.; Knie, A.; Hartmann, N.; Lutman, A. A.; MacArthur, J. P.; Shevchuk, I.; Buck, J.; Galler, A.; Glownia, J. M.; Helml, W.; Huang, Z.; Kabachnik, N. M.; Kazansky, A. K.; Liu, J.; Marinelli, A.; Mazza, T.; Nuhn, H.-D.; Walter, P.; Viefhaus, J.; Meyer, M.; Moeller, S.; Coffee, R. N.; Ilchen, M.

2016-08-01

A non-destructive diagnostic method for the characterization of circularly polarized, ultraintense, short wavelength free-electron laser (FEL) light is presented. The recently installed Delta undulator at the LCLS (Linac Coherent Light Source) at SLAC National Accelerator Laboratory (USA) was used as showcase for this diagnostic scheme. By applying a combined two-color, multi-photon experiment with polarization control, the degree of circular polarization of the Delta undulator has been determined. Towards this goal, an oriented electronic state in the continuum was created by non-resonant ionization of the O2 1s core shell with circularly polarized FEL pulses at hν ≃ 700 eV. An also circularly polarized, highly intense UV laser pulse with hν ≃ 3.1 eV was temporally and spatially overlapped, causing the photoelectrons to redistribute into so-called sidebands that are energetically separated by the photon energy of the UV laser. By determining the circular dichroism of these redistributed electrons using angle resolving electron spectroscopy and modeling the results with the strong-field approximation, this scheme allows to unambiguously determine the absolute degree of circular polarization of any pulsed, ultraintense XUV or X-ray laser source.

Mass Redistribution in the Core and Time-varying Gravity at the Earth's Surface

NASA Technical Reports Server (NTRS)

Kuang, Wei-Jia; Chao, Benjamin F.; Fang, Ming

2003-01-01

The Earth's liquid outer core is in convection, as suggested by the existence of the geomagnetic field in much of the Earth's history. One consequence of the convection is the redistribution of mass resulting from relative motion among fluid parcels with slightly different densities. This time dependent mass redistribution inside the core produces a small perturbation on the gravity field of the Earth. With our numerical dynamo solutions, we find that the mass redistribution (and the resultant gravity field) symmetric about the equator is much stronger than that anti-symmetric about the equator. In particular, J(sub 2) component is the strongest. In addition, the gravity field variation increases with the Rayleigh number that measures the driving force for the geodynamo in the core. With reasonable scaling from the current dynamo solutions, we could expect that at the surface of the Earth, the J(sub 2) variation from the core is on the order of l0(exp -16)/year relative to the mean (i.e. spherically symmetric) gravity field of the Earth. The possible shielding effect due to core-mantle boundary pressure variation loading is likely much smaller and is therefore negligible. Our results suggest that time-varying gravity field perturbation due to core mass redistribution may be measured with modem space geodetic observations, which will result a new means of detecting dynamical processes in the Earth's deep interior.

Diel rhythmicity of lipid-body formation in a coral- Symbiodinium endosymbiosis

NASA Astrophysics Data System (ADS)

Chen, W.-N. U.; Kang, H.-J.; Weis, V. M.; Mayfield, A. B.; Jiang, P.-L.; Fang, L.-S.; Chen, C.-S.

2012-06-01

The biogenesis of intracellular lipid bodies (LBs) is dependent upon the symbiotic status between host corals and their intracellular dinoflagellates (genus Symbiodinium), though aside from this observation, little is known about LB behavior and function in this globally important endosymbiosis. The present research aimed to understand how LB formation and density are regulated in the gastrodermal tissue layer of the reef-building coral Euphyllia glabrescens. After tissue fixation and labeling with osmium tetroxide, LB distribution and density were quantified by imaging analysis of serial cryo-sections, and a diel rhythmicity was observed; the onset of solar irradiation at sunrise initiated an increase in LB density and size, which peaked at sunset. Both LB density and size then decreased to basal levels at night. On a seasonal timescale, LB density was found to be significantly positively correlated with seasonal irradiation, with highest densities found in the summer and lowest in the fall. In terms of LB lipid composition, only the concentration of wax esters, and not triglycerides or sterols, exhibited diel variability. This suggests that the metabolism and accumulation of lipids in LBs is at least partially light dependent. Ultrastructural examinations revealed that the LB wax ester concentration correlated with the number of electron-transparent inclusion bodies. Finally, there was a directional redistribution of the LB population across the gastroderm over the diel cycle. Collectively, these data reveal that coral gastrodermal LBs vary in composition and intracellular location over diel cycles, features which may shed light on their function within this coral-dinoflagellate mutualism.

Theoretical study of hydrogen bonding interaction in nitroxyl (HNO) dimer: interrelationship of the two N-H...O blue-shifting hydrogen bonds.

PubMed

Liu, Ying; Liu, Wenqing; Li, Haiyang; Liu, Jianguo; Yang, Yong

2006-10-19

The hydrogen bonding interactions of the HNO dimer have been investigated using ab initio molecular orbital and density functional theory (DFT) with the 6-311++G(2d,2p) basis set. The natural bond orbital (NBO) analysis and atom in molecules (AIM) theory were applied to understand the nature of the interactions. The interrelationship between one N-H...O hydrogen bond and the other N-H...O hydrogen bond has been established by performing partial optimizations. The dimer is stabilized by the N-H...O hydrogen bonding interactions, which lead to the contractions of N-H bonds as well as the characteristic blue-shifts of the stretching vibrational frequencies nu(N-H). The NBO analysis shows that both rehybridization and electron density redistribution contribute to the large blue-shifts of the N-H stretching frequencies. A quantitative correlations of the intermolecular distance H...O (r(H...O)) with the parameters: rho at bond critical points (BCPs), s-characters of N atoms in N-H bonds, electron densities in the sigma*(N-H), the blue-shift degrees of nu(N-H) are presented. The relationship between the difference of rho (|Deltarho|) for the one hydrogen bond compared with the other one and the difference of interaction energy (DeltaE) are also illustrated. It indicates that for r(H...O) ranging from 2.05 to 2.3528 A, with increasing r(H...O), there is the descending tendency for one rho(H...O) and the ascending tendency for the other rho(H...O). r(H...O) ranging from 2.3528 to 2.85 A, there are descending tendencies for the two rho(H...O) with increasing r(H...O). On the potential energy surface of the dimer, the smaller the difference between one rho(H...O) and the other rho(H...O) is, the more stable the structure is. As r(H...O) increases, the blue-shift degrees of nu(N-H) decrease. The cooperative descending tendencies in s-characters of two N atoms with increasing r(H...O) contribute to the decreases in blue-shift degrees of nu(N-H). Ranging from 2.05 to 2.55 A, the increase of the electron density in one sigma*(N-H) with elongating r(H...O) weakens the blue-shift degrees of nu(N-H), simultaneously, the decrease of the electron density in the other sigma*(N-H) with elongating r(H...O) strengthens the blue-shift degrees of nu(N-H). Ranging from 2.55 to 2.85 A, the cooperative ascending tendencies of the electron densities in two sigma*(N-H) with increasing r(H...O) contribute to the decreases in blue-shift degrees of nu(N-H).

Understanding the Sustainability of Retail Food Recovery

PubMed Central

Phillips, Caleb; Hoenigman, Rhonda; Higbee, Becky; Reed, Tom

2013-01-01

In this paper we study the simultaneous problems of food waste and hunger in the context of food (waste) rescue and redistribution as a means for mitigating hunger. To this end, we develop an empirical model that can be used in Monte Carlo simulations to study the dynamics of the underlying problem. Our model's parameters are derived from a data set provided by a large food bank and food rescue organization in north central Colorado. We find that food supply is a non-parametric heavy-tailed process that is well modeled with an extreme value peaks over threshold model. Although the underlying process is stochastic, the basic approach of food rescue and redistribution to meet hunger demand appears to be feasible. The ultimate sustainability of this model is intimately tied to the rate at which food expires and hence the ability to preserve and quickly transport and redistribute food. The cost of the redistribution is related to the number and density of participating suppliers. The results show that costs can be reduced (and supply increased) simply by recruiting additional donors to participate. With sufficient funding and manpower, a significant amount of food can be rescued from the waste stream and used to feed the hungry. PMID:24130716

Correcting magnetic probe perturbations on current density measurements of current carrying plasmas.

PubMed

Knoblauch, P; Raspa, V; Di Lorenzo, F; Lazarte, A; Clausse, A; Moreno, C

2010-09-01

A method to infer the current density distribution in the current sheath of a plasma focus discharge from a magnetic probe is formulated and then applied to experimental data obtained in a 1.1 kJ device. Distortions on the magnetic probe signal caused by current redistribution and by a time-dependent total discharge current are considered simultaneously, leading to an integral equation for the current density. Two distinct, easy to implement, numerical procedures are given to solve such equation. Experimental results show the coexistence of at least two maxima in the current density structure of a nitrogen sheath.

Reducing flicker noise in chemical vapor deposition graphene field-effect transistors

NASA Astrophysics Data System (ADS)

Arnold, Heather N.; Sangwan, Vinod K.; Schmucker, Scott W.; Cress, Cory D.; Luck, Kyle A.; Friedman, Adam L.; Robinson, Jeremy T.; Marks, Tobin J.; Hersam, Mark C.

2016-02-01

Single-layer graphene derived from chemical vapor deposition (CVD) holds promise for scalable radio frequency (RF) electronic applications. However, prevalent low-frequency flicker noise (1/f noise) in CVD graphene field-effect transistors is often up-converted to higher frequencies, thus limiting RF device performance. Here, we achieve an order of magnitude reduction in 1/f noise in field-effect transistors based on CVD graphene transferred onto silicon oxide substrates by utilizing a processing protocol that avoids aqueous chemistry after graphene transfer. Correspondingly, the normalized noise spectral density (10-7-10-8 μm2 Hz-1) and noise amplitude (4 × 10-8-10-7) in these devices are comparable to those of exfoliated and suspended graphene. We attribute the reduction in 1/f noise to a decrease in the contribution of fluctuations in the scattering cross-sections of carriers arising from dynamic redistribution of interfacial disorder.

Pressure induced structural, electronic topological, and semiconductor to metal transition in AgBiSe2

NASA Astrophysics Data System (ADS)

Rajaji, V.; Malavi, Pallavi S.; Yamijala, Sharma S. R. K. C.; Sorb, Y. A.; Dutta, Utpal; Guin, Satya N.; Joseph, B.; Pati, Swapan K.; Karmakar, S.; Biswas, Kanishka; Narayana, Chandrabhas

2016-10-01

We report the effect of strong spin orbit coupling inducing electronic topological and semiconductor to metal transitions on the thermoelectric material AgBiSe2 at high pressures. The synchrotron X-ray diffraction and the Raman scattering measurement provide evidence for a pressure induced structural transition from hexagonal (α-AgBiSe2) to rhombohedral (β-AgBiSe2) at a relatively very low pressure of around 0.7 GPa. The sudden drop in the electrical resistivity and clear anomalous changes in the Raman line width of the A1g and Eg(1) modes around 2.8 GPa was observed suggesting a pressure induced electronic topological transition. On further increasing the pressure, anomalous pressure dependence of phonon (A1g and Eg(1)) frequencies and line widths along with the observed temperature dependent electrical resistivity show a pressure induced semiconductor to metal transition above 7.0 GPa in β-AgBiSe2. First principles theoretical calculations reveal that the metallic character of β-AgBiSe2 is induced mainly due to redistributions of the density of states (p orbitals of Bi and Se) near to the Fermi level. Based on its pressure induced multiple electronic transitions, we propose that AgBiSe2 is a potential candidate for the good thermoelectric performance and pressure switches at high pressure.

Predicting bed shear stress and its role in sediment dynamics and restoration potential of the Everglades and other vegetated flow systems

USGS Publications Warehouse

Larsen, Laurel G.; Harvey, Judson; Crimaldi, John P.

2009-01-01

Entrainment of sediment by flowing water affects topography, habitat suitability, and nutrient cycling in vegetated floodplains and wetlands, impacting ecosystem evolution and the success of restoration projects. Nonetheless, restoration managers lack simple decision-support tools for predicting shear stresses and sediment redistribution potential in different vegetation communities. Using a field-validated numerical model, we developed state-space diagrams that provide these predictions over a range of water-surface slopes, depths, and associated velocities in Everglades ridge and slough vegetation communities. Diminished bed shear stresses and a consequent decrease in bed sediment redistribution are hypothesized causes of a recent reduction in the topographic and vegetation heterogeneity of this ecosystem. Results confirmed the inability of present-day flows to entrain bed sediment. Further, our diagrams showed bed shear stresses to be highly sensitive to emergent vegetation density and water-surface slope but less sensitive to water depth and periphyton or floating vegetation abundance. These findings suggested that instituting a pulsing flow regime could be the most effective means to restore sediment redistribution to the Everglades. However, pulsing flows will not be sufficient to erode sediment from sloughs with abundant spikerush, unless spikerush density first decreases by natural or managed processes. Our methods provide a novel tool for identifying restoration parameters and performance measures in many types of vegetated aquatic environments where sediment erosion and deposition are involved.

Surface states and annihilation characteristics of positrons trapped at the oxidized Cu(100) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Weiss, A. H.

2013-06-01

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. Oxidation of the Cu(100) surface has been studied by performing an ab-initio investigation of the stability and electronic structure of the Cu(100) missing row reconstructed surface at various on-surface and subsurface oxygen coverages ranging from 0.5 to 1.5 monolayers using density functional theory (DFT). All studied structures have been found to be energetically more favorable as compared to structures formed by purely on-surface oxygen adsorption. The observed decrease in the positron work function when oxygen atoms occupy on-surface and subsurface sites has been attributed to a significant charge redistribution within the first two layers, buckling effects within each layer and an interlayer expansion. The computed positron binding energy, positron surface state wave function, and annihilation probabilities of the surface trapped positrons with relevant core electrons demonstrate their sensitivity to oxygen coverage, atomic structure of the topmost layers of surfaces, and charge transfer effects. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). The results presented provide an explanation for the changes observed in the probability of annihilation of surface trapped positrons with Cu 3p core-level electrons as a function of annealing temperature.

Estimating Temporal Redistribution of Surface Melt Water into Upper Stratigraphy of the Juneau Icefield, Alaska

NASA Astrophysics Data System (ADS)

Wilner, J.; Smith, B.; Moore, T.; Campbell, S. W.; Slavin, B. V.; Hollander, J.; Wolf, J.

2015-12-01

The redistribution of winter accumulation from surface melt into firn or deeper layers (i.e. internal accumulation) remains a poorly understood component of glacier mass balance. Winter accumulation is usually quantified prior to summer melt, however the time window between accumulation and the onset of melt is minimal so this is not always possible. Studies which are initiated following the onset of summer melt either neglect sources of internal accumulation or attempt to estimate melt (and therefore winter accumulation uncertainty) through a variety of modeling methods. Here, we used ground-penetrating radar (GPR) repeat common midpoint (CMP) surveys with supporting common offset surveys, mass balance snow pits, and probing to estimate temporal changes in water content within the winter accumulation and firn layers of the southern Juneau Icefield, Alaska. In temperate glaciers, radio-wave velocity is primarily dependent on water content and snow or firn density. We assume density changes are temporally slow relative to water flow through the snow and firn pack, and therefore infer that changing radio-wave velocities measured by successive CMP surveys result from flux in surface melt through deeper layers. Preliminary CMP data yield radio-wave velocities of 0.15 to 0.2 m/ns in snowpack densities averaging 0.56 g cm-3, indicating partially to fully saturated snowpack (4-9% water content). Further spatial-temporal analysis of CMP surveys is being conducted. We recommend that repeat CMP surveys be conducted over a longer time frame to estimate stratigraphic water redistribution between the end of winter accumulation and maximum melt season. This information could be incorporated into surface energy balance models to further understanding of the influence of internal accumulation on glacier mass balance.

Inertial Currents in Isotropic Plasma

NASA Technical Reports Server (NTRS)

Heinemann, M.; Erickson, G. M.; Pontius, D. H., Jr.

1993-01-01

The magnetospheric convection electric field contributes to Birkeland currents. The effects of the field are to polarize the plasma by displacing the bounce paths of the ions from those of electrons, to redistribute the pressure so that it is not constant along magnetic field lines, and to enhance the pressure gradient by the gradient of the bulk speed. Changes in the polarization charge during the convection of the plasma are neutralized by electrons in the form of field-aligned currents that close through the ionosphere. The pressure drives field-aligned currents through its gradient in the same manner as in quasi-static plasma, but with modifications that are important if the bulk speed is of the order of the ion thermal speed; the variations in the pressure along field lines are maintained by a weak parallel potential drop. These effects are described in terms of the field-aligned currents in steady state, isotropic, MED plasma. Solutions are developed by taking the MHD limit of two-fluid solutions and illustrated in the special case of Maxwellian plasma for which the temperature is constant along magnetic field lines. The expression for the Birkeland current density is a generalization of Vasyliunas' expression for the field-aligned current density in quasi-static plasma and provides a unifying expression when both pressure gradients and ion inertia operate simultaneously as sources of field-aligned currents. It contains a full account of different aspects of the ion flow (parallel and perpendicular velocity and vorticity) that contribute to the currents. Contributions of ion inertia to field-aligned currents will occur in regions of strong velocity shear, electric field reversal, or large gradients in the parallel velocity or number density, and may be important in the low-latitude boundary layer, plasma sheet boundary layer, and the inner edge region of the plasma sheet.

Inertial currents in isotropic plasma

NASA Technical Reports Server (NTRS)

Heinemann, M.; Erickson, G. M.; Pontius, D. H. JR.

1994-01-01

The magnetospheric convection electric field contributes to Birkeland currents. The effects of the field are to polarize the plasma by displacing the bounce paths of the ions from those of electrons, to redistribute the pressure so that it is not constant along magnetic field lines, and to enhance the pressure gradient by the gradient of the bulk speed. Changes in the polarization charge during the convection of the plasma are neutralized by electrons in the form of field-aligned currents that close through the ionosphere. The pressure drives field-aligned currents through its gradient in the same manner as in quasi-static plasma, but with modifications that are important if the bulk speed is of the order of the ion thermal speed; the variations in the pressure along field lines are maintained by a weak parallel potential drop. These effects are described in terms of the field-aligned currents in steady state, isotropic, magnetohyrodynamic (MHD) plasma. Solutions are developed by taking the MHD limit of two-fluid solutions and illustrated in the special case of Maxwellian plasma for which the temperature is constant along magnetic field lines. The expression for the Birkeland current density is a generalization of Vasyliunas' expression for the field-aligned current density in quasi-static plasma and provides a unifying expression when both pressure gradients and ion inertia operate simultaneously as sources of field-aligned currents. It contains a full account of different aspects of the ion flow (parallel and perpendicular velocity and vorticity) that contribute to the currents. Contributions of ion inertia to field-aligned currents will occur in regions of strong velocity shear, electric field reversal, or large gradients in the parallel velocity or number density, and may be important in the low-latitude boundary layer, plasma sheet boundary layer, and the inner edge region of the plasma sheet.

Inertial currents in isotropic plasma

NASA Technical Reports Server (NTRS)

Heinemann, M.; Erickson, G. M.; Pontius, D. H., Jr.

1994-01-01

The magnetospheric convection electric field contributes to Birkeland currents. The effects of the field are to polarize the plasma by displacing the bounce paths of the ions from those of electrons, to redistribute the pressure so that it is not constant along magnetic field lines, and to enhance the pressure gradient by the gradient of the bulk speed. Changes in the polarization charge during the convection of the plasma are neutralized by electrons in the form of field-aligned currents that close through the ionosphere. The pressure drives field-aligned currents through its gradient in the same manner as in quasi-static plasmas, but with modifications that are important if the bulk speed is of the order of the ion thermal speed; the variations in the pressure along field lines are maintained by a weak parallel potential drop. These effects are described in terms of the field-aligned currents in steady state, isotropic, MHD plasma. Solutions are developed by taking the MHD limit ot two-fluid solutions and illustrated in the special case of Maxwellian plasma for which the temperature is constant along magnetic field lines. The expression for the Birkeland current density is a generalization of Vasyliunas' expression for the field-aligned current density in quasi-static plasma and provides a unifying expression when both pressure gradients and ion inertia operate simultaneously as sources of field-aligned currents. It contains a full account of different aspects of the ion flow (parallel and perpendicular velocity and vorticity) that contribute to the currents. Contributions of ion inertia to field-aligned currents will occur in regions of strong velocity shear, electric field reversal, or large gradients in the parallel velocity or number density, and may be important in the low-latitude boundary layer, plasma sheet boundary layer, and the inner edge region of the plasma sheet.

Elastic strain relaxation in GaInAsP/InP membrane quantum wire structures

NASA Astrophysics Data System (ADS)

Ferdous, Fahmida; Haque, A.

2006-12-01

Strain distribution in GaInAsP/InP compressively strained membrane quantum wires (with low refractive index polymer cladding layers) fabricated by electron-beam lithography, reactive-ion etching and two-step epitaxial growth is theoretically calculated using finite element analysis. Results are compared with those of its conventional counterpart in which InP cladding layers are used. It is found that the etching away of the InP cladding layers in membrane structures causes a redistribution of elastic strain. The normal strain along the growth direction is the most affected component during this redistribution. We have also studied the effects of varying wire width, barrier tensile strain and other parameters on the strain relaxation. The effective bandgap in the presence of strain relaxation is also estimated. Results show that owing to the redistribution of strain, membrane structures exhibit an increase in the effective bandgap.

Mechanisms underlying the redistribution of particles among the lung's alveolar macrophages during alveolar phase clearance

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

Lehnert, B.E.; Oritz, J.B.; Steinkamp, J.A.

1991-01-01

In order to obtain information about the particle redistribution phenomenon following the deposition of inhaled particles, as well as to obtain information about some of the mechanisms that may be operable in the redistribution of particles, lavaged lung free cell analyses and transmission electron microscopic (TEM) analyses of lung tissue and were performed using lungs from rats after they were subchronically exposed to aerosolized dioxide (TiO{sub 2}). TEM analyses indicated that the in situ autolysis of particle-containing Alveolar Macropages (AM) is one important mechanism involved in the redistribution of particles. Evidence was also obtained that indicated that the engulfment ofmore » one particle-containing phagocyte by another phagocyte also occurs. Another prominent mechanism of the particle redistribution phenomenon may be the in situ proliferation of particle-laden AM. We used the macrophage cell line J774A.1 as a surrogate for AM to investigate how different particulate loads in macrophages may affect their abilities to proliferate. These in vitro investigations indicated that the normal rate of proliferation of macrophages is essentially unaffected by the containment of relatively high particulate burdens. Overall, the results of our investigations suggest that in situ autolysis of particle-containing AM and the rephagocytosis of freed particles by other phagocytes, the phagocytosis of effete and disintegrating particle-containing phagocytes by other AM, and the in situ division of particle-containing AM are likely mechanisms that underlie the post-depositional redistribution of particles among the lung's AM during alveolar phase clearance. 19 refs., 8 figs., 2 tabs.« less

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

Hartmann, G.; Shevchuk, I.; Walter, P.

A non-destructive diagnostic method for the characterization of circularly polarized, ultraintense, short wavelength free-electron laser (FEL) light is presented. The recently installed Delta undulator at the LCLS (Linac Coherent Light Source) at SLAC National Accelerator Laboratory (USA) was used as showcase for this diagnostic scheme. By applying a combined two-color, multi-photon experiment with polarization control, the degree of circular polarization of the Delta undulator has been determined. Towards this goal, an oriented electronic state in the continuum was created by non-resonant ionization of the O{sub 2} 1s core shell with circularly polarized FEL pulses at hν ≃ 700 eV. Anmore » also circularly polarized, highly intense UV laser pulse with hν ≃ 3.1 eV was temporally and spatially overlapped, causing the photoelectrons to redistribute into so-called sidebands that are energetically separated by the photon energy of the UV laser. By determining the circular dichroism of these redistributed electrons using angle resolving electron spectroscopy and modeling the results with the strong-field approximation, this scheme allows to unambiguously determine the absolute degree of circular polarization of any pulsed, ultraintense XUV or X-ray laser source.« less

Insolubility and redistribution of GPI-anchored proteins at the cell surface after detergent treatment.

PubMed Central

Mayor, S; Maxfield, F R

1995-01-01

A diverse set of cell surface eukaryotic proteins including receptors, enzymes, and adhesion molecules have a glycosylphosphoinositol-lipid (GPI) modification at the carboxy-terminal end that serves as their sole means of membrane anchoring. These GPI-anchored proteins are poorly solubilized in nonionic detergent such as Triton X-100. In addition these detergent-insoluble complexes from plasma membranes are significantly enriched in several cytoplasmic proteins including nonreceptor-type tyrosine kinases and caveolin/VIP-21, a component of the striated coat of caveolae. These observations have suggested that the detergent-insoluble complexes represent purified caveolar membrane preparations. However, we have recently shown by immunofluorescence and electron microscopy that GPI-anchored proteins are diffusely distributed at the cell surface but may be enriched in caveolae only after cross-linking. Although caveolae occupy only a small fraction of the cell surface (< 4%), almost all of the GPI-anchored protein at the cell surface becomes incorporated into detergent-insoluble low-density complexes. In this paper we show that upon detergent treatment the GPI-anchored proteins are redistributed into a significantly more clustered distribution in the remaining membranous structures. These results show that GPI-anchored proteins are intrinsically detergent-insoluble in the milieu of the plasma membrane, and their co-purification with caveolin is not reflective of their native distribution. These results also indicate that the association of caveolae, GPI-anchored proteins, and signalling proteins must be critically re-examined. Images PMID:7579703

Magnetospheric convection and the high-latitude F2 ionosphere

NASA Technical Reports Server (NTRS)

Knudsen, W. C.

1974-01-01

Behavior of the polar ionospheric F layer as it is convected through the cleft, over the polar cap, and through the nightside F layer trough zone is investigated. Passage through the cleft adds approximately 200,000 ions per cu cm in the vicinity of the F2 peak and redistributes the ionization above approximately 400-km altitude to conform with an increased electron temperature. The redistribution of ionization above 400-km altitude forms the 'averaged' plasma ring seen at 1000-km altitude. The F layer is also raised by approximately 20 km in altitude by the convection electric field. The time required for passage across the polar cap (25 deg) is about the same as that required for the F layer peak concentration to decay by e. The F layer response to passage through the nightside soft electron precipitation zone should be similar to but less than its response to passage through the cleft.

Through-thickness recrystallization characteristics of a laminated AA3xxx–AA6xxx aluminum alloy system

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

Liao, L.H., E-mail: l2liao@uwaterloo.ca; Jin, H.; Gallerneault, M.

2015-03-15

The through-thickness annealing behavior of a laminated AA3xxx–AA6xxx alloy system at 300 °C has been studied by scanning electron microscopy, electron backscatter diffraction analysis, electron probe micro-analysis, differential scanning calorimetry, and hardness measurement. Results show that the recrystallization process starts at the interface region between the AA3xxx (clad) and AA6xxx (core) layers. Subsequently, the recrystallization process front progresses into the core layer, while the clad layer is the last region to recrystallize. It is also found that precipitation precedes recrystallization in the entire laminate at the investigated temperature. The preferential onset of recrystallization at the interface region is attributed tomore » the net driving pressure being the highest in this region. The factors that lead to such enhanced net driving pressure are (a) deformation incompatibility between the two alloy layers, (b) lower solute content of the interface, which also leads to lower volume fraction of precipitates, and (c) an accelerated rate of precipitate coarsening due to the presence of a higher density of dislocations. The gradual progress of recrystallization from the interface towards the core layer is dictated by precipitate coarsening and the dependence of its rate on the density of deformation-induced dislocations. The lower driving pressure due to lower work hardening capacity, high solute drag pressure due to Mn, and additional Zener drag from precipitates that form due to solute redistribution during annealing explain the late initiation of recrystallization in the clad layer. - Highlights: • The through-thickness recrystallization of a laminated system is investigated. • The early onset of recrystallization at the interface is discussed. • The effects of precipitation and coarsening on recrystallization are analyzed.« less

Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D

NASA Astrophysics Data System (ADS)

Yang, C.; Bonoli, P. T.; Wright, J. C.; Ding, B. J.; Parker, R.; Shiraiwa, S.; Li, M. H.

2014-12-01

The coupled GENRAY-CQL3D code has been used to do systematic ray-tracing and Fokker-Planck analysis for EAST Lower Hybrid wave Current Drive (LHCD) experiments. Despite being in the weak absorption regime, the experimental level of LH current drive is successfully simulated, by taking into account the variations in the parallel wavenumber due to the toroidal effect. The effect of radial transport of the fast LH electrons in EAST has also been studied, which shows that a modest amount of radial transport diffusion can redistribute the fast LH current significantly. Taking advantage of the new capability in GENRAY, the actual Scrape Off Layer (SOL) model with magnetic field, density, temperature, and geometry is included in the simulation for both the lower and the higher density cases, so that the collisional losses of Lower Hybrid Wave (LHW) power in the SOL has been accounted for, which together with fast electron losses can reproduce the LHCD experimental observations in different discharges of EAST. We have also analyzed EAST discharges where there is a significant ohmic contribution to the total current, and good agreement with experiment in terms of total current has been obtained. Also, the full-wave code TORLH has been used for the simulation of the LH physics in the EAST, including full-wave effects such as diffraction and focusing which may also play an important role in bridging the spectral gap. The comparisons between the GENRAY and the TORLH codes are done for both the Maxwellian and the quasi-linear electron Landau damping cases. These simulations represent an important addition to the validation studies of the GENRAY-CQL3D and TORLH models being used in weak absorption scenarios of tokamaks with large aspect ratio.

Correlation Functions Quantify Super-Resolution Images and Estimate Apparent Clustering Due to Over-Counting

PubMed Central

Veatch, Sarah L.; Machta, Benjamin B.; Shelby, Sarah A.; Chiang, Ethan N.; Holowka, David A.; Baird, Barbara A.

2012-01-01

We present an analytical method using correlation functions to quantify clustering in super-resolution fluorescence localization images and electron microscopy images of static surfaces in two dimensions. We use this method to quantify how over-counting of labeled molecules contributes to apparent self-clustering and to calculate the effective lateral resolution of an image. This treatment applies to distributions of proteins and lipids in cell membranes, where there is significant interest in using electron microscopy and super-resolution fluorescence localization techniques to probe membrane heterogeneity. When images are quantified using pair auto-correlation functions, the magnitude of apparent clustering arising from over-counting varies inversely with the surface density of labeled molecules and does not depend on the number of times an average molecule is counted. In contrast, we demonstrate that over-counting does not give rise to apparent co-clustering in double label experiments when pair cross-correlation functions are measured. We apply our analytical method to quantify the distribution of the IgE receptor (FcεRI) on the plasma membranes of chemically fixed RBL-2H3 mast cells from images acquired using stochastic optical reconstruction microscopy (STORM/dSTORM) and scanning electron microscopy (SEM). We find that apparent clustering of FcεRI-bound IgE is dominated by over-counting labels on individual complexes when IgE is directly conjugated to organic fluorophores. We verify this observation by measuring pair cross-correlation functions between two distinguishably labeled pools of IgE-FcεRI on the cell surface using both imaging methods. After correcting for over-counting, we observe weak but significant self-clustering of IgE-FcεRI in fluorescence localization measurements, and no residual self-clustering as detected with SEM. We also apply this method to quantify IgE-FcεRI redistribution after deliberate clustering by crosslinking with two distinct trivalent ligands of defined architectures, and we evaluate contributions from both over-counting of labels and redistribution of proteins. PMID:22384026

Stellar model chromospheres. III - Arcturus /K2 III/

NASA Technical Reports Server (NTRS)

Ayres, T. R.; Linsky, J. L.

1975-01-01

Models are constructed for the upper photosphere and chromosphere of Arcturus based on the H, K, and IR triplet lines of Ca II and the h and k lines of Mg II. The chromosphere model is derived from complete redistribution solutions for a five-level Ca II ion and a two-level Mg II ion. A photospheric model is derived from the Ca II wings using first the 'traditional' complete-redistribution limit and then the more realistic partial-redistribution approximation. The temperature and mass column densities for the temperature-minimum region and the chromosphere-transition region boundary are computed, and the pressure in the transition region and corona are estimated. It is found that the ratio of minimum temperature to effective temperature is approximately 0.77 for Arcturus, Procyon, and the sun, and that mass tends to increase at the temperature minimum with decreasing gravity. The pressure is found to be about 1 percent of the solar value, and the surface brightness of the Arcturus transition region and coronal spectrum is estimated to be much less than for the sun. The partial-redistribution calculation for the Ca II K line indicates that the emission width is at least partially determined by damping rather than Doppler broadening, suggesting a reexamination of previous explanations for the Wilson-Bappu effect.

Femtosecond Multidimensional Imaging - Watching Chemistry from the Molecule's Point of View

NASA Astrophysics Data System (ADS)

Geßner, O.; Lee, A. M. D.; Chrysostom, E. t.-H.; Hayden, C. C.; Stolow, Albert

Using Femtosecond Multidimensional Imaging we disentangle the complex neutral dissociation mechanism of the NO dimer. We characterize all electronic configurations from start to finish and directly observe the evolution of intramolecular vibrational energy redistribution (IVR).

On the exposure history of the lunar regolith. [to cosmic rays

NASA Technical Reports Server (NTRS)

Gold, T.; Williams, G. J.

1974-01-01

The observed minimum and mean values of track densities in lunar grains are both found to exceed the values expected from exposure with redistribution by vertical mixing, and the percentage of the smaller grains showing very high track densities is too large by a factor of more than ten. Previous exposure of the material (in space before accretion onto the moon or in regions from which net migration has occurred) may be necessitated.

Lattice distortion and electron charge redistribution induced by defects in graphene

DOE PAGES

Zhang, Wei; Lu, Wen -Cai; Zhang, Hong -Xing; ...

2016-09-14

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. Lastly, we also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene.

Effects of hydrogen implantation into GaN

NASA Astrophysics Data System (ADS)

Pearton, S. J.; Abernathy, C. R.; Wilson, R. G.; Zavada, J. M.; Song, C. Y.; Weinstein, M. G.; Stavola, M.; Han, J.; Shul, R. J.

1999-01-01

Proton implantation in GaN is found to reduce the free carrier density through two mechanisms - first, by creating electron and hole traps at around EC - 0.8 eV and EV + 0.9 eV that lead to compensation in both n- and p-type material, and second, by leading to formation of (AH)° complexes, where A is any acceptor (Mg, Ca, Zn, Be, Cd). The former mechanism is useful in creating high resistivity regions for device isolation, whereas the latter produces unintentional acceptor passivation that is detrimental to device performance. The strong affinity of hydrogen for acceptors leads to markedly different redistribution behavior for implanted H + in n- and p-GaN due to the chemical reaction to form neutral complexes in the latter. The acceptors may be reactivated by simple annealing at ⩾600°C, or by electron injection at 25-150°C that produces debonding of the (AH)° centers. Implanted hydrogen is also strongly attracted to regions of strain in heterostructure samples during annealing, leading to pile-up at epi-epi and epi-substrate interfaces. IR spectroscopy shows that implanted hydrogen also decorates VGa defects in undoped and n-GaN.

Core-level spectra and molecular deformation in adsorption: V-shaped pentacene on Al(001)

PubMed Central

Lin, He; Brivio, Gian Paolo; Floreano, Luca; Fratesi, Guido

2015-01-01

Summary By first-principle simulations we study the effects of molecular deformation on the electronic and spectroscopic properties as it occurs for pentacene adsorbed on the most stable site of Al(001). The rationale for the particular V-shaped deformed structure is discussed and understood. The molecule–surface bond is made evident by mapping the charge redistribution. Upon X-ray photoelectron spectroscopy (XPS) from the molecule, the bond with the surface is destabilized by the electron density rearrangement to screen the core hole. This destabilization depends on the ionized carbon atom, inducing a narrowing of the XPS spectrum with respect to the molecules adsorbed hypothetically undistorted, in full agreement to experiments. When looking instead at the near-edge X-ray absorption fine structure (NEXAFS) spectra, individual contributions from the non-equivalent C atoms provide evidence of the molecular orbital filling, hybridization, and interchange induced by distortion. The alteration of the C–C bond lengths due to the V-shaped bending decreases by a factor of two the azimuthal dichroism of NEXAFS spectra, i.e., the energy splitting of the sigma resonances measured along the two in-plane molecular axes. PMID:26734516

Structural studies of TiC{sub 1−x}O{sub x} solid solution by Rietveld refinement and first-principles calculations

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

Jiang, Bo, E-mail: youqin5912@yahoo.com.cn; Hou, Na; Huang, Shanyan

2013-08-15

The lattice parameters, structural stability and electronic structure of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC{sub 1−x}O{sub x} were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC{sub 1−x}O{sub x} over the whole composition range. The lattice parameters vary from 0.4324 nm to 0.4194 nm decreasing with increasing oxygen concentration. Results of first-principles calculations reveal that the disorder C/O structure is stable than the order C/O structure. Further investigations of the vacancy in Ti{submore » 1−Va}(C{sub 1−x}O{sub x}){sub 1−Va} solid solution present that the structure of vacancy segregated in TiO-part is more stable than the disorder C/O structure, which can be ascribed to the Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy via the analysis of the electron density difference plots and PDOS. - Graphical abstract: XRD of series of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution prepared by adjusting the proportion of TiO in the starting material. Highlights: • Titanium oxycarbides were obtained by sintering TiO and TiC under carefully controlled conditions. • Rietveld refinement results show continuous solid solution with FCC structure in TiC{sub 1−x}O{sub x}. • The disorder C/O structure is stable than the order C/O structure. • Introduction of vacancy segregated in TiO-part is more stable than disorder C/O structure. • Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy enhance structural stability.« less

Structure and Dynamics with Ultrafast Electron Microscopes

NASA Astrophysics Data System (ADS)

Siwick, Bradley

In this talk I will describe how combining ultrafast lasers and electron microscopes in novel ways makes it possible to directly `watch' the time-evolving structure of condensed matter, both at the level of atomic-scale structural rearrangements in the unit cell and at the level of a material's nano- microstructure. First, I will briefly describe my group's efforts to develop ultrafast electron diffraction using radio- frequency compressed electron pulses in the 100keV range, a system that rivals the capabilities of xray free electron lasers for diffraction experiments. I will give several examples of the new kinds of information that can be gleaned from such experiments. In vanadium dioxide we have mapped the detailed reorganization of the unit cell during the much debated insulator-metal transition. In particular, we have been able to identify and separate lattice structural changes from valence charge density redistribution in the material on the ultrafast timescale. In doing so we uncovered a previously unreported optically accessible phase/state of vanadium dioxide that has monoclinic crystallography like the insulator, but electronic structure and properties that are more like the rutile metal. We have also combined these dynamic structural measurements with broadband ultrafast spectroscopy to make detailed connections between structure and properties for the photoinduced insulator to metal transition. Second, I will show how dynamic transmission electron microscopy (DTEM) can be used to make direct, real space images of nano-microstructural evolution during laser-induced crystallization of amorphous semiconductors at unprecedented spatio-temporal resolution. This is a remarkably complex process that involves several distinct modes of crystal growth and the development of intricate microstructural patterns on the nanosecond to ten microsecond timescales all of which can be imaged directly with DTEM.

Mixing of MnPc electronic states at the MnPc/Au(110) interface

NASA Astrophysics Data System (ADS)

Gargiani, Pierluigi; Lisi, Simone; Avvisati, Giulia; Mondelli, Pierluigi; Fatale, Sara; Betti, Maria Grazia

2017-10-01

Manganese-phthalocyanines form assembled chains with a variety of ordered super-structures, flat lying along the Au(110) reconstructed channels. The chains first give rise to a ×5 symmetry reconstruction, while further deposition of MnPc leads to a ×7 periodicity at the completion of the first single layer. A net polarization with the formation of an interface dipole is mainly due to the molecular π-states located on the macrocycles pyrrole rings, while the central metal ion induces a reduction in the polarization, whose amount is related to the Mn-Au interaction. The adsorption-induced interface polarization is compared to other 3d-metal phthalocyanines, to unravel the role of the central metal atom configuration in the interaction process of the d-states. The MnPc adsorption on Au(110) induces the re-hybridization of the electronic states localized on the central metal atom, promoting a charge redistribution of the molecular orbitals of the MnPc molecules. The molecule-substrate interaction is controlled by a symmetry-determined mixing between the electronic states, involving also the molecular empty orbitals with d character hybridized with the nitrogen atoms of the pyrrole ring, as deduced by photoemission and X-ray absorption spectroscopy exploiting light polarization. The symmetry-determined mixing between the electronic states of the Mn metal center and of the Au substrate induces a density of states close to the Fermi level for the ×5 phase.

Mid-latitude Plasma Irregularities During Sub-Auroral Polarization Streams

NASA Astrophysics Data System (ADS)

Smith, N.; Loper, R. D.

2017-12-01

Geomagnetic storming impacts the ionosphere in different ways at different latitudes. In the mid latitudes, Sub-Auroral Polarization Streams (SAPS) may trigger a redistribution of plasma leading to the creation of ionospheric troughs, storm enhanced density plumes, and acceleration of sub-auroral ion drifts. Solar cycle data, real time space weather satellite data, and radar data will be analyzed to study mid-latitude plasma densities and characterize the plasma anomalies SAPS create in order to increase short-term mid-latitude space weather forecasting.

The Cytochrome b 6 f Complex: Biophysical Aspects of Its Functioning in Chloroplasts.

PubMed

Tikhonov, Alexander N

2018-01-01

This chapter presents an overview of structural properties of the cytochrome (Cyt) b 6 f complex and its functioning in chloroplasts. The Cyt b 6 f complex stands at the crossroad of photosynthetic electron transport pathways, providing connectivity between Photosystem (PSI) and Photosysten II (PSII) and pumping protons across the membrane into the thylakoid lumen. After a brief review of the chloroplast electron transport chain, the consideration is focused on the structural organization of the Cyt b 6 f complex and its interaction with plastoquinol (PQH 2 , reduced form of plastoquinone), a mediator of electron transfer from PSII to the Cyt b 6 f complex. The processes of PQH 2 oxidation by the Cyt b 6 f complex have been considered within the framework of the Mitchell's Q-cycle. The overall rate of the intersystem electron transport is determined by PQH 2 turnover at the quinone-binding site Q o of the Cyt b 6 f complex. The rate of PQH 2 oxidation is controlled by the intrathylakoid pH in , which value determines the protonation/deprotonation events in the Q o -center. Two other regulatory mechanisms associated with the Cyt b 6 f complex are briefly overviewed: (i) redistribution of electron fluxes between alternative (linear and cyclic) pathways, and (ii) "state transitions" related to redistribution of solar energy between PSI and PSII.

Emission current formation in plasma electron emitters

NASA Astrophysics Data System (ADS)

Gruzdev, V. A.; Zalesski, V. G.

2010-12-01

A model of the plasma electron emitter is considered, in which the current redistribution over electrodes of the emitter gas-discharge structure and weak electric field formation in plasma are taken into account as functions of the emission current. The calculated and experimental dependences of the switching parameters, extraction efficiency, and strength of the electric field in plasma on the accelerating voltage and geometrical sizes of the emission channel are presented.

Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

DOE PAGES

Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; ...

2016-09-12

Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here wemore » carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.« less

Trends and techniques for space base electronics. [mathematical models, ion implantation, and semiconductors

NASA Technical Reports Server (NTRS)

Gassaway, J. D.; Mahmood, Q.; Trotter, J. D.

1978-01-01

A system was developed for depositing aluminum and aluminum alloys by the D.C. sputtering technique. This system which was designed for a high level of cleanliness and ion monitoring the deposition parameters during film preparation is ready for studying the deposition and annealing parameters upon double level metal preparation. The finite element method was studied for use in the computer modeling of two dimensional MOS transistor structures. An algorithm was developed for implementing a computer study which is based upon the finite difference method. The program was modified and used to calculate redistribution data for boron and phosphorous which had been predeposited by ion implantation with range and straggle conditions typical of those used at MSFC. Data were generated for 111 oriented SOS films with redistribution in N2, dry O2 and steam ambients. Data are given showing both two dimensional effects and the evolution of the junction depth, sheet resistance and integrated dose with redistribution time.

High Density Ion Implanted Contiguous Disk Bubble Technology

DTIC Science & Technology

1989-03-31

Annealing," J. Appl. Phys., Vol. 43, No. 6, June, 1972, pp. 2883-2885. (4.14] P. Roschmann , W. Tolksdorf, and F. Welz, "Annealing Effects on Cation...706.I I * 57 [4.15] P. Roschmann , "Redistribution Kinetics of Ga and Al Substitutions in Yttrium Iron Garnet," Journal of Magnetism and Magnetic

Redox equilibria in hydroxylamine oxidoreductase. Electrostatic control of electron redistribution in multielectron oxidative processes.

PubMed

Kurnikov, Igor V; Ratner, Mark A; Pacheco, A Andrew

2005-02-15

We report results of continuum electrostatics calculations of the cofactor redox potentials, and of the titratable group pK(a) values, in hydroxylamine oxidoreductase (HAO). A picture of a sophisticated multicomponent control of electron flow in the protein emerged from the studies. First, we found that neighboring heme cofactors strongly interact electrostatically, with energies of 50-100 mV. Thus, cofactor redox potentials depend on the oxidation state of other cofactors, and cofactor redox potentials in the active (partially oxidized) enzyme differ substantially from the values obtained in electrochemical redox titration experiments. We found that, together, solvent-exposed heme 1 (having a large negative redox potential) and heme 2 (having a large positive redox potential) form a lock for electrons generated during the oxidation reaction The attachment of HAO's physiological electron transfer partner cytochrome c(554) results in a positive shift in the redox potential of heme 1, and "opens the electron gate". Electrons generated as a result of hydroxylamine oxidation travel to heme 3 and heme 8, which have redox potentials close to 0 mV versus NHE (this result is in partial disagreement with an existing experimental redox potential assignment). The closeness of hemes 3 and 8 from different enzyme subunits allows redistribution of the four electrons generated as a result of hydroxylamine oxidation, among the three enzyme subunits. For the multielectron oxidation process to be maximally efficient, the redox potentials of the electron-accepting cofactors should be roughly equal, and electrostatic interactions between extra electrons on these cofactors should be minimal. The redox potential assignments presented in the paper satisfy this general rule.

Water management in the Roman world

NASA Astrophysics Data System (ADS)

Dermody, Brian J.; van Beek, Rens L. P. H.; Meeks, Elijah; Klein Goldewijk, Kees; Bierkens, Marc F. P.; Scheidel, Walter; Wassen, Martin J.; van der Velde, Ype; Dekker, Stefan C.

2014-05-01

Climate variability can have extreme impacts on societies in regions that are water-limited for agriculture. A society's ability to manage its water resources in such environments is critical to its long-term viability. Water management can involve improving agricultural yields through in-situ irrigation or redistributing water resources through trade in food. Here, we explore how such water management strategies affected the resilience of the Roman Empire to climate variability in the water-limited region of the Mediterranean. Using the large-scale hydrological model PCR-GLOBWB and estimates of landcover based on the Historical Database of the Global Environment (HYDE) we generate potential agricultural yield maps under variable climate. HYDE maps of population density in conjunction with potential yield estimates are used to develop maps of agricultural surplus and deficit. The surplus and deficit regions are abstracted to nodes on a water redistribution network based on the Stanford Geospatial Network Model of the Roman World (ORBIS). This demand-driven, water redistribution network allows us to quantitatively explore how water management strategies such as irrigation and food trade improved the resilience of the Roman Empire to climate variability.

Femtosecond solvation and the bandshape of polar dyes

NASA Astrophysics Data System (ADS)

Ernsting, N. P.; Eilers-König, N.; Kemeter, K.; Kovalenko, S.; Ruthmann, J.

1996-04-01

The bandwidth of gain spectra for the dye DASPI in polar solvents and its evolution is described by Brownian oscillators with different frequencies for the ground- and excited electronic states. Comparison with experiments reveals a fast relaxation process which is assigned to vibrational redistribution.

Electron scattering, charge order, and pseudogap physics in La 1.6–xNd 0.4Sr xCuO 4: An angle-resolved photoemission spectroscopy study

DOE PAGES

Matt, C. E.; Fatuzzo, C. G.; Sassa, Y.; ...

2015-10-27

We report an angle-resolved photoemission study of the charge stripe ordered La 1.6–xNd 0.4Sr xCuO 4 (Nd-LSCO) system. A comparative and quantitative line-shape analysis is presented as the system evolves from the overdoped regime into the charge ordered phase. On the overdoped side (x = 0.20), a normal-state antinodal spectral gap opens upon cooling below 80 K. In this process, spectral weight is preserved but redistributed to larger energies. A correlation between this spectral gap and electron scattering is found. A different line shape is observed in the antinodal region of charge ordered Nd-LSCO x = 1/8. Significant low-energy spectralmore » weight appears to be lost. As a result, these observations are discussed in terms of spectral-weight redistribution and gapping originating from charge stripe ordering.« less

Solvent effects on the photophysical properties of coumarin dye

NASA Astrophysics Data System (ADS)

Bhavya, P.; Melavanki, Raveendra; Manjunatha, M. N.; Koppal, Varsha; Patil, N. R.; Muttannavar, V. T.

2018-05-01

The absorption and emission spectrum of fluorescent coumarin dye namely, 3-Hydroxy-3-[2-oxo-2-(3-oxo-3H-benzo[f]chromen-2-yl)-ethyl]-1,3-dihydro-indol-2-one [3HBCD] has been recorded at room temperature in solvents of different polarities. The exited state dipole moments (μe) were estimated from Lippert's, Bakhshiev's and Kawski-Chamma-Viallet's equations using the variation of Stoke's shift with the solvent dielectric constant and refractive index. The geometry of the molecule was fully optimized and the μg was also calculated theoretically by Gaussian 03 software using B3LYP/6-31g* level of theory. The μg and μg were calculated by means of solvatochromic shift method. It was observed that μe was higher than μg, indicating a substantial redistribution of the π-electron densities in a more polar excited state for the selected coumarin dye. Further, the changes in the dipole moment (Δμ) was calculated from solvatochromic shift method.

Spin asymmetric band gap opening in graphene by Fe adsorption

NASA Astrophysics Data System (ADS)

del Castillo, E.; Cargnoni, F.; Achilli, S.; Tantardini, G. F.; Trioni, M. I.

2015-04-01

The adsorption of Fe atom on graphene is studied by first-principles Density Functional Theory. The structural, electronic, and magnetic properties are analyzed at different coverages, all preserving C6v symmetry for the Fe adatom. We observed that binding energies, magnetic moments, and adsorption distances rapidly converge as the size of the supercell increases. Among the considered supercells, those constituted by 3n graphene unit cells show a very peculiar behavior: the adsorption of a Fe atom induces the opening of a spin-dependent gap in the band structure. In particular, the gap amounts to tenths of eV in the majority spin component, while in the minority one it has a width of about 1 eV for the 3 × 3 supercell and remains significant even at very low coverages (0.25 eV for θ ≃ 2%). The charge redistribution upon Fe adsorption has also been analyzed according to state of the art formalisms indicating an appreciable charge transfer from Fe to the graphene layer.

GaSb and GaSb/AlSb Superlattice Buffer Layers for High-Quality Photodiodes Grown on Commercial GaAs and Si Substrates

NASA Astrophysics Data System (ADS)

Gutiérrez, M.; Lloret, F.; Jurczak, P.; Wu, J.; Liu, H. Y.; Araújo, D.

2018-05-01

The objective of this work is the integration of InGaAs/GaSb/GaAs heterostructures, with high indium content, on GaAs and Si commercial wafers. The design of an interfacial misfit dislocation array, either on GaAs or Si substrates, allowed growth of strain-free devices. The growth of purposely designed superlattices with their active region free of extended defects on both GaAs and Si substrates is demonstrated. Transmission electron microscopy technique is used for the structural characterization and plastic relaxation study. In the first case, on GaAs substrates, the presence of dopants was demonstrated to reduce several times the threading dislocation density through a strain-hardening mechanism avoiding dislocation interactions, while in the second case, on Si substrates, similar reduction of dislocation interactions is obtained using an AlSb/GaSb superlattice. The latter is shown to redistribute spatially the interfacial misfit dislocation array to reduce dislocation interactions.

[Characteristics of wheat powdery mildew growth along and across the longitudinal axis of a leaf under the action of exogenous zeatin].

PubMed

Riabchenko, A S; Avetisian, T V; Babosha, A V

2009-01-01

Scanning electronic microscopy was used to investigate the regularities of growth direction of infectious structures and colonies of the agent of powdery mildew of wheat Erysiphe graminis f. sp. tritici. The growth of appressoria with normal morphology in wheat leaves occurs predominantly along the long axis of the cell. Most anomalous appressoria grow perpendicularly. Treatment with zeatin changes the ratio of the directions of growth of normal appressoria and hyphae of the colonies. The dependence of these parameters and of the surficial density of colonies on the concentration of phytohormone is monophasic. The hypothesis is suggested that the strategy of selection of the direction of growth of infectious structures on leaves with an anisotropic surface depends on the most probable position of the receptor cell and the action of cytokinins on their participation in redistribution of nutrients between the infected and noninfected cells of the host plant.

Effects of Charge Transfer on the Adsorption of CO on Small Molybdenum-Doped Platinum Clusters.

PubMed

Ferrari, Piero; Vanbuel, Jan; Tam, Nguyen Minh; Nguyen, Minh Tho; Gewinner, Sandy; Schöllkopf, Wieland; Fielicke, André; Janssens, Ewald

2017-03-23

The interaction of carbon monoxide with platinum alloy nanoparticles is an important problem in the context of fuel cell catalysis. In this work, molybdenum-doped platinum clusters have been studied in the gas phase to obtain a better understanding of the fundamental nature of the Pt-CO interaction in the presence of a dopant atom. For this purpose, Pt n + and MoPt n-1 + (n=3-7) clusters were studied by combined mass spectrometry and density functional theory calculations, making it possible to investigate the effects of molybdenum doping on the reactivity of platinum clusters with CO. In addition, IR photodissociation spectroscopy was used to measure the stretching frequency of CO molecules adsorbed on Pt n + and MoPt n-1 + (n=3-14), allowing an investigation of dopant-induced charge redistribution within the clusters. This electronic charge transfer is correlated with the observed changes in reactivity. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mode-specific vibrational excitation and energy redistribution after ultrafast intramolecular electron transfer

NASA Astrophysics Data System (ADS)

Hogiu, S.; Werncke, W.; Pfeiffer, M.; Dreyer, J.; Elsaesser, T.

2000-07-01

Vibrational relaxation in the electronic ground state initiated by intramolecular back-electron transfer (b-ET) of betaine-30 (B-30) is studied by picosecond time-resolved anti-Stokes Raman spectroscopy. Measurements were carried out with B-30 dissolved in slowly as well as in rapidly relaxing solvents. We observed a risetime of the Raman band with the highest frequency near 1600 cm-1 which is close to the b-ET time τb-ET of B-30. For B-30 dissolved in propylene carbonate (τb-ET˜1 ps), the population of this mode exhibits a rise time of 1 ps whereas vibrational populations between 400 and 1400 cm-1 increase substantially slower. In contrast, in glycerol triacetin (τb-ET˜3.5 ps) and in ethanol (τb-ET˜6 ps) rise times of all modes are close to the respective b-ET times. Within the first few picoseconds, direct vibrational excitation through b-ET is favored for modes with the highest frequencies and high Franck-Condon factors. Later on, indirect channels of population due to vibrational energy redistribution (IVR) become effective. Thermal equilibrium populations of the Raman active modes are established within 10 to 15 ps after optical excitation.

Redistribution of distal tubule Na+-Cl- cotransporter (NCC) in response to a high-salt diet.

PubMed

Sandberg, Monica B; Maunsbach, Arvid B; McDonough, Alicia A

2006-08-01

The distal convoluted tubule (DCT) apical Na(+)-Cl(-) cotransporter (NCC) is responsible for the reabsorption of 5-10% of filtered NaCl and is the target for thiazide diuretics. NCC abundance is increased during dietary NaCl restriction and by aldosterone and decreased during a high-salt (HS) diet and mineralocorticoid blockade. This study tested the hypothesis that subcellular distribution of NCC is also regulated in response to changes in dietary salt. Six-week-old Sprague-Dawley rats were fed a normal-salt diet (NS; 0.4% NaCl) for 3 wk, then switched to a HS diet (4% NaCl) for 3 wk or a low-salt diet (LS; 0.07% NaCl) for 1 wk. Under anesthesia, kidneys were excised, renal cortex was dissected, and NCC was analyzed with specific antibodies after either 1) density gradient centrifugation followed by immunoblotting or 2) fixation followed by immunoelectron microscopy. The HS diet decreased NCC abundance to 0.50 +/- 0.10 of levels in LS diet (1.00 +/- 0.23). The HS diet also caused a redistribution of NCC from low to higher density membranes. Immunoelectron microscopy revealed that NCC resides predominantly in the apical membrane in rats fed the LS diet and increases in subapical vesicles in rats fed the HS diet. In conclusion, a HS diet provokes a rapid and persistent redistribution of NCC from apical to subapical membranes, a mechanism that would facilitate a homeostatic decrease in NaCl reabsorption in the DCT to compensate for increased dietary salt.

Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.

PubMed

Donahue, Courtney M; Pacheco, Juan S Lezama; Keith, Jason M; Daly, Scott R

2014-06-28

S K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT) calculations were performed on a series of As[S2CNR2]3 complexes, where R2 = Et2, (CH2)5 and Ph2, to determine how dithiocarbamate substituents attached to N affect As[S2CNR2]3 electronic structure. Complimentary [PPh4][S2CNR2] salts were also studied to compare dithiocarbamate bonding in the absence of As. The XAS results indicate that changing the orientation of the alkyl substituents from trans to cis (R2 = Et2vs. (CH2)5) yields subtle variations whereas differences associated with a change from alkyl to aryl are much more pronounced. For example, despite the differences in As 4p mixing, the first features in the S K-edge XAS spectra of [PPh4][S2CNPh2] and As[S2CNPh2]3 were both shifted by 0.3 eV compared to their alkyl-substituted derivatives. DFT calculations revealed that the unique shift observed for [PPh4][S2CNPh2] is due to phenyl-induced splitting of the π* orbitals delocalized over N, C and S. A similar phenomenon accounts for the shift observed for As[S2CNPh2]3, but the presence of two unique S environments (As-S and As···S) prevented reliable analysis of As-S covalency from the XAS data. In the absence of experimental values, DFT calculations revealed a decrease in As-S orbital mixing in As[S2CNPh2]3 that stems from a redistribution of electron density to S atoms participating in weaker As···S interactions. Simulated spectra obtained from TDDFT calculations reproduce the experimental differences in the S K-edge XAS data, which suggests that the theory is accurately modeling the experimental differences in As-S orbital mixing. The results highlight how S K-edge XAS and DFT can be used cooperatively to understand the electronic structure of low symmetry coordination complexes containing S atoms in different chemical environments.

Mild Oxidation Promotes and Advanced Oxidation Impairs Remodeling of Human High-Density Lipoprotein in vitro

PubMed Central

Gao, Xuan; Jayaraman, Shobini; Gursky, Olga

2008-01-01

SUMMARY High-density lipoproteins (HDL) prevent atherosclerosis by removing cholesterol from macrophages and by exerting anti-oxidant and anti-inflammatory effects. Oxidation is thought to impair HDL functions, yet certain oxidative modifications may be advantageous; thus, mild oxidation reportedly enhances cell cholesterol uptake by HDL whereas extensive oxidation impairs it. To elucidate the underlying energetic and structural basis, we analyzed the effects of copper and hypochlorite (that preferentially oxidize lipids and proteins, respectively) on thermal stability of plasma spherical HDL. Circular dichroism, light scattering, calorimetry, gel electrophoresis and electron microscopy showed that mild oxidation destabilizes HDL and accelerates protein dissociation and lipoprotein fusion, while extensive oxidation inhibits these reactions; this inhibition correlates with massive protein cross-linking and lipolysis. We propose that mild oxidation lowers kinetic barriers for HDL remodeling due to diminished apolipoprotein affinity for lipids resulting from oxidation of methionine and aromatic residues in apolipoproteins A-I and A-II followed by protein cross-linking into dimers and/or trimers. In contrast, advanced oxidation inhibits protein dissociation and HDL fusion due to lipid re-distribution from core to surface upon lipolysis and to massive protein cross-linking. Our results help reconcile the apparent controversy in the studies of oxidized HDL and suggest that mild oxidation may benefit HDL functions. PMID:18190928

Transition-metal alloying of γ'-Ni3Al : Effects on the ideal uniaxial compressive strength from first-principles calculations

NASA Astrophysics Data System (ADS)

Wen, Minru; Wang, Chong-Yu

2018-01-01

The addition of transition-metal (TM) elements into the γ' precipitate phase of a Ni-based single-crystal superalloy can significantly affect its mechanical properties, including the intrinsic mechanical property of compressive strength. Using first-principles density functional calculations, the effects of 3 d (Sc-Zn), 4 d (Y-Cd), and 5 d (Hf-Au) TM alloying elements on the ideal uniaxial compressive strength of γ'-Ni3Al were investigated. The stress-strain relationships of pure Ni3Al under [100], [110], and [111] compressive loads and the site occupancy behavior of TM elements in Ni3Al were previously studied using a total-energy method based on density functional theory. Our results showed that the capacity of TM elements for strengthening the ideal compressive strength was associated with the d -electron number. The alloying elements with half-filled d bands (i.e., Cr, Mo, W, Tc, and Re) manifested the greatest efficacy for improving the ideal strength of Ni3Al under a deformation along the weakest compressive direction. Furthermore, the charge redistribution of Ni3Al doped with 5 d elements were also analyzed to understand the strengthening mechanisms of TM elements in the γ'-Ni3Al phase.

Compositional redistribution during casting of Hg sub 0.8 Cd sub 0.2 Te alloys

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Perry, G. L. E.; Szofran, F. R.; Lehoczky, S. L.

1986-01-01

A series of Hg(0.8)Cd(0.2)Te ingots was cast both vertically and horizontally under well-defined thermal conditions by using a two-zone furnace with isothermal heat-pipe liners. The main objective of the experiments was to establish correlations between casting parameters and compositional redistribution and to develop ground-based data for a proposed flight experiment of casting of Hg(1-x)Cd(x)Te alloys under reduced gravity conditions. The compositional variations along the axial and radial directions were determined by precision density measurements, infrared transmission spectra, and X-ray energy dispersion spectrometry. Comparison between the experimental results and a numerical simulation of the solidification process of Hg(0.8)Cd(0.2)Te is described.

Remix and Reuse of Source Code in Software Production

ERIC Educational Resources Information Center

Jones, M. Cameron

2010-01-01

The means of producing information and the infrastructure for disseminating it are constantly changing. The web mobilizes information in electronic formats, making it easier to copy, modify, remix, and redistribute. This has changed how information is produced, distributed, and used. People are not just consuming information; they are actively…

Liquid metal embrittlement. [crack propagation in metals with liquid metal in crack space

NASA Technical Reports Server (NTRS)

Tiller, W. A.

1973-01-01

Crack propagation is discussed for metals with liquid metal in the crack space. The change in electrochemical potential of an electron in a metal due to changes in stress level along the crack surface was investigated along with the change in local chemistry, and interfacial energy due to atomic redistribution in the liquid. Coupled elastic-elastrostatic equations, stress effects on electron energy states, and crack propagation via surface roughening are discussed.

Overview of recent physics results from MAST

NASA Astrophysics Data System (ADS)

Kirk, A.; Adamek, J.; Akers, R. J.; Allan, S.; Appel, L.; Arese Lucini, F.; Barnes, M.; Barrett, T.; Ben Ayed, N.; Boeglin, W.; Bradley, J.; Browning, P. K.; Brunner, J.; Cahyna, P.; Cardnell, S.; Carr, M.; Casson, F.; Cecconello, M.; Challis, C.; Chapman, I. T.; Chapman, S.; Chorley, J.; Conroy, S.; Conway, N.; Cooper, W. A.; Cox, M.; Crocker, N.; Crowley, B.; Cunningham, G.; Danilov, A.; Darrow, D.; Dendy, R.; Dickinson, D.; Dorland, W.; Dudson, B.; Dunai, D.; Easy, L.; Elmore, S.; Evans, M.; Farley, T.; Fedorczak, N.; Field, A.; Fishpool, G.; Fitzgerald, I.; Fox, M.; Freethy, S.; Garzotti, L.; Ghim, Y. C.; Gi, K.; Gibson, K.; Gorelenkova, M.; Gracias, W.; Gurl, C.; Guttenfelder, W.; Ham, C.; Harrison, J.; Harting, D.; Havlickova, E.; Hawkes, N.; Hender, T.; Henderson, S.; Highcock, E.; Hillesheim, J.; Hnat, B.; Horacek, J.; Howard, J.; Howell, D.; Huang, B.; Imada, K.; Inomoto, M.; Imazawa, R.; Jones, O.; Kadowaki, K.; Kaye, S.; Keeling, D.; Klimek, I.; Kocan, M.; Kogan, L.; Komm, M.; Lai, W.; Leddy, J.; Leggate, H.; Hollocombe, J.; Lipschultz, B.; Lisgo, S.; Liu, Y. Q.; Lloyd, B.; Lomanowski, B.; Lukin, V.; Lupelli, I.; Maddison, G.; Madsen, J.; Mailloux, J.; Martin, R.; McArdle, G.; McClements, K.; McMillan, B.; Meakins, A.; Meyer, H.; Michael, C.; Militello, F.; Milnes, J.; Morris, A. W.; Motojima, G.; Muir, D.; Naylor, G.; Nielsen, A.; O'Brien, M.; O'Gorman, T.; O'Mullane, M.; Olsen, J.; Omotani, J.; Ono, Y.; Pamela, S.; Pangione, L.; Parra, F.; Patel, A.; Peebles, W.; Perez, R.; Pinches, S.; Piron, L.; Price, M.; Reinke, M.; Ricci, P.; Riva, F.; Roach, C.; Romanelli, M.; Ryan, D.; Saarelma, S.; Saveliev, A.; Scannell, R.; Schekochihin, A.; Sharapov, S.; Sharples, R.; Shevchenko, V.; Shinohara, K.; Silburn, S.; Simpson, J.; Stanier, A.; Storrs, J.; Summers, H.; Takase, Y.; Tamain, P.; Tanabe, H.; Tanaka, H.; Tani, K.; Taylor, D.; Thomas, D.; Thomas-Davies, N.; Thornton, A.; Turnyanskiy, M.; Valovic, M.; Vann, R.; Van Wyk, F.; Walkden, N.; Watanabe, T.; Wilson, H.; Wischmeier, M.; Yamada, T.; Young, J.; Zoletnik, S.; the MAST Team; the EUROfusion MST1 Team

2017-10-01

New results from MAST are presented that focus on validating models in order to extrapolate to future devices. Measurements during start-up experiments have shown how the bulk ion temperature rise scales with the square of the reconnecting field. During the current ramp-up, models are not able to correctly predict the current diffusion. Experiments have been performed looking at edge and core turbulence. At the edge, detailed studies have revealed how filament characteristics are responsible for determining the near and far scrape off layer density profiles. In the core the intrinsic rotation and electron scale turbulence have been measured. The role that the fast ion gradient has on redistributing fast ions through fishbone modes has led to a redesign of the neutral beam injector on MAST Upgrade. In H-mode the turbulence at the pedestal top has been shown to be consistent with being due to electron temperature gradient modes. A reconnection process appears to occur during edge localized modes (ELMs) and the number of filaments released determines the power profile at the divertor. Resonant magnetic perturbations can mitigate ELMs provided the edge peeling response is maximised and the core kink response minimised. The mitigation of intrinsic error fields with toroidal mode number n  >  1 has been shown to be important for plasma performance.

Dynamics of Defects and Dopants in Complex Systems: Si and Oxide Surfaces and Interfaces

NASA Astrophysics Data System (ADS)

Kirichenko, Taras; Yu, Decai; Banarjee, Sanjay; Hwang, Gyeong

2004-10-01

Fabrication of forthcoming nanometer scale electronic devices faces many difficulties including formation of extremely shallow and highly doped junctions. At present, ultra-low-energy ion implantation followed by high-temperature thermal annealing is most widely used to fabricate such ultra-shallow junctions. In the process, a great challenge lies in achieving precise control of redistribution and electrical activation of dopant impurities. Native defects (such as vacancies and interstitials) generated during implantation are known to be mainly responsible for the TED and also influence significantly the electrical activation/deactivation. Defect-dopant dynamics is rather well understood in crystalline Si and SiO2. However, little is known about their diffusion and annihilation (or precipitation) at the surfaces and interfaces, despite its growing importance in determining junction profiles as device dimensions get smaller. In this talk, we will present our density functional theory calculation results on the atomic and electronic structure and dynamical behavior of native defects and dopant-defect complexes in disordered/strained Si and oxide systems, such as i) clean and absorbent-modified Si(100) surface and subsurface layers, ii) amorphous-crystalline Si interfaces and iii) amorphous SiO2/Si interfaces. The fundamental understanding and data is essential in developing a comprehensive kinetic model for junction formation, which would contribute greatly in improving current process technologies.

High On/Off Ratio Memristive Switching of Manganite/Cuprate Bilayer by Interfacial Magnetoelectricity

DOE PAGES

Shen, Xiao; Pennycook, Timothy J.; Hernandez-Martin, David; ...

2016-05-27

Memristive switching serves as the basis for a new generation of electronic devices. Conventional memristors are two-terminal devices in which the current is turned on and off by redistributing point defects, e.g., vacancies. Memristors based on alternative mechanisms have been explored, but achieving both high on/off ratio and low switching energy, as needed in applications, remains a challenge. This paper reports memristive switching in La 0.7Ca 0.3MnO 3/PrBa 2Cu 3O 7 bilayers with an on/off ratio greater than 103 and results of density functional theory calculations in terms of which it is concluded that the phenomenon is likely the resultmore » of a new type of interfacial magnetoelectricity. More specifically, this study shows that an external electric field induces subtle displacements of the interfacial Mn ions, which switches on/off an interfacial magnetic “dead layer”, resulting in memristive behavior for spin-polarized electron transport across the bilayer. The interfacial nature of the switching entails low energy cost, about of a tenth of atto Joule for writing/erasing a “bit”. To conclude, the results indicate new opportunities for manganite/cuprate systems and other transition metal oxide junctions in memristive applications.« less

Valence structures of aromatic bioactive compounds: a combined theoretical and experimental study.

PubMed

Wickrama Arachchilage, Anoja Pushpamali; Feyer, Vitaliy; Plekan, Oksana; Iakhnenko, Marianna; Prince, Kevin C; Wang, Feng

2012-09-01

Valence electronic structures of three recently isolated aryl bioactive compounds, namely 2-phenylethanol (2PE), p-hydroxyphenylethanol (HPE) and 4-hydroxybenzaldehyde (HBA), are studied using a combined theoretical and experimental method. Density functional theory-based calculations indicate that the side chains cause electron charge redistribution and therefore influence the aromaticity of the benzene derivatives. The simulated IR spectra further reveal features induced by the side chains. Solvent effects on the IR spectra are simulated using the polarizable continuum model, which exhibits enhancement of the O-H stretch vibrations with significant red-shift of 464 cm(-1) in 2PE. A significant spectral peak splitting of 94 cm(-1) between O(4)-H and O(8)-H of HPE is revealed in an aqueous environment. Experimental measurements for valence binding energy spectra for 2PE, HPE and HBA are presented and analyzed using outer-valence Green function calculations. The experimental (predicted) first ionization energies are measured as 9.19 (8.79), 8.47 (8.27) and 8.97 (8.82) eV for 2PE, HPE and HBA, respectively. The frontier orbitals (highest occupied molecular orbitals, HOMOs, and lowest unoccupied molecular orbitals, LUMOs) have similar atomic orbital characters although the HOMO-LUMO energy gaps are quite different.

Progress of the ELISE test facility: towards one hour pulses in hydrogen

NASA Astrophysics Data System (ADS)

Wünderlich, D.; Fantz, U.; Heinemann, B.; Kraus, W.; Riedl, R.; Wimmer, C.; the NNBI Team

2016-10-01

In order to fulfil the ITER requirements, the negative hydrogen ion source used for NBI has to deliver a high source performance, i.e. a high extracted negative ion current and simultaneously a low co-extracted electron current over a pulse length up to 1 h. Negative ions will be generated by the surface process in a low-temperature low-pressure hydrogen or deuterium plasma. Therefore, a certain amount of caesium has to be deposited on the plasma grid in order to obtain a low surface work function and consequently a high negative ion production yield. This caesium is re-distributed by the influence of the plasma, resulting in temporal instabilities of the extracted negative ion current and the co-extracted electrons over long pulses. This paper describes experiments performed in hydrogen operation at the half-ITER-size NNBI test facility ELISE in order to develop a caesium conditioning technique for more stable long pulses at an ITER relevant filling pressure of 0.3 Pa. A significant improvement of the long pulse stability is achieved. Together with different plasma diagnostics it is demonstrated that this improvement is correlated to the interplay of very small variations of parameters like the electrostatic potential and the particle densities close to the extraction system.

Ligand induced ferromagnetism in ZnO nanostructures.

PubMed

Wang, Qian; Sun, Qiang; Jena, P

2008-10-28

Complementary to the experimental finding that ZnO nanoparticles become ferromagnetic when coated with N and S containing ligands such as dodecylamine and dodecanethiol [Garcia et al., Nano Lett. 7, 1489 (2007)], we provide the first theoretical understanding of the origin of magnetism in ligated ZnO nanoparticles as well as the structural properties of the ligated systems by using density functional theory and generalized gradient approximation for exchange and correlation, and a cluster model for the nanoparticles. We show that N or S atoms of the ligand bind to the Zn sites. The accompanying changes in the Zn-O bond length, hybridization between Zn 4s orbitals with N 2p or S 3p orbitals, and consequently the redistribution of charges between Zn and O atoms result in a magnetic system where the 2p electrons in O and N, and 3p electrons in S sites are spin polarized. Furthermore, the sites nearest to the Zn atom attached to the ligand carry bulk of the magnetic moment. Studies, as a function of cluster size, also illustrate that magnetism resides only on the surface. Our results confirm that the use of ligands can pave a new way for introducing magnetism in ZnO nanostructures, which can be used to develop magnetic sensors to detect N and S containing molecules.

Deep nightside photoelectron observations by MAVEN SWEA: Implications for Martian northern hemispheric magnetic topology and nightside ionosphere source

NASA Astrophysics Data System (ADS)

Xu, Shaosui; Mitchell, David; Liemohn, Michael; Dong, Chuanfei; Bougher, Stephen; Fillingim, Matthew; Lillis, Robert; McFadden, James; Mazelle, Christian; Connerney, Jack; Jakosky, Bruce

2016-09-01

The Mars Atmosphere and Volatile EvolutioN (MAVEN) mission samples the Mars ionosphere down to altitudes of ˜150 km over a wide range of local times and solar zenith angles. On 5 January 2015 (Orbit 520) when the spacecraft was in darkness at high northern latitudes (solar zenith angle, SZA >120° latitude >60°), the Solar Wind Electron Analyzer (SWEA) instrument observed photoelectrons at altitudes below 200 km. Such observations imply the presence of closed crustal magnetic field loops that cross the terminator and extend thousands of kilometers to the deep nightside. This occurs over the weak northern crustal magnetic source regions, where the magnetic field has been thought to be dominated by draped interplanetary magnetic fields (IMF). Such a day-night magnetic connectivity also provides a source of plasma and energy to the deep nightside. Simulations with the SuperThermal Electron Transport (STET) model show that photoelectron fluxes measured by SWEA precipitating onto the nightside atmosphere provide a source of ionization that can account for the O2+ density measured by the Suprathermal and Thermal Ion Composition (STATIC) instrument below 200 km. This finding indicates another channel for Martian energy redistribution to the deep nightside and consequently localized ionosphere patches and potentially aurora.

Oscillatory electrostatic potential on graphene induced by group IV element decoration

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

Du, Chunyan; Yu, Liwei; Liu, Xiaojie

The structures and electronic properties of partial C, Si and Ge decorated graphene were investigated by first-principles calculations. The calculations show that the interaction between graphene and the decoration patches is weak and the semiconductor patches act as agents for weak electron doping without much disturbing graphene electronic π-bands. Redistribution of electrons due to the partial decoration causes the electrostatic potential lower in the decorated graphene areas, thus induced an electric field across the boundary between the decorated and non-decorated domains. Such an alternating electric field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport.

Oscillatory electrostatic potential on graphene induced by group IV element decoration

DOE PAGES

Du, Chunyan; Yu, Liwei; Liu, Xiaojie; ...

2017-10-13

The structures and electronic properties of partial C, Si and Ge decorated graphene were investigated by first-principles calculations. The calculations show that the interaction between graphene and the decoration patches is weak and the semiconductor patches act as agents for weak electron doping without much disturbing graphene electronic π-bands. Redistribution of electrons due to the partial decoration causes the electrostatic potential lower in the decorated graphene areas, thus induced an electric field across the boundary between the decorated and non-decorated domains. Such an alternating electric field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport.

Probing the dependence of electron transfer on size and coverage in carbon nanotube-quantum dot heterostructures

DOE PAGES

Wang, Lei; Wong, Stanislaus S.; Han, Jinkyu; ...

2015-11-16

As a model system for understanding charge transfer in novel architectural designs for solar cells, double-walled carbon nanotube (DWNT)–CdSe quantum dot (QD) (QDs with average diameters of 2.3, 3.0, and 4.1 nm) heterostructures have been fabricated. The individual nanoscale building blocks were successfully attached and combined using a hole-trapping thiol linker molecule, i.e., 4-mercaptophenol (MTH), through a facile, noncovalent π–π stacking attachment strategy. Transmission electron microscopy confirmed the attachment of QDs onto the external surfaces of the DWNTs. We herein demonstrate a meaningful and unique combination of near-edge X-ray absorption fine structure (NEXAFS) and Raman spectroscopies bolstered by complementary electricalmore » transport measurements in order to elucidate the synergistic interactions between CdSe QDs and DWNTs, which are facilitated by the bridging MTH molecules that can scavenge photoinduced holes and potentially mediate electron redistribution between the conduction bands in CdSe QDs and the C 2p-derived states of the DWNTs. Specifically, we correlated evidence of charge transfer as manifested by (i) changes in the NEXAFS intensities of π* resonance in the C K-edge and Cd M3-edge spectra, (ii) a perceptible outer tube G-band downshift in frequency in Raman spectra, as well as (iii) alterations in the threshold characteristics present in transport data as a function of CdSe QD deposition onto the DWNT surface. Furthermore, the separate effects of (i) varying QD sizes and (ii) QD coverage densities on the electron transfer were independently studied.« less

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Weiss, A. H.

2013-04-01

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sites of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

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

Fazleev, N. G.; Weiss, A. H.

2013-04-19

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sitesmore » of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.« less

POLARIZED LINE FORMATION WITH LOWER-LEVEL POLARIZATION AND PARTIAL FREQUENCY REDISTRIBUTION

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

Supriya, H. D.; Sampoorna, M.; Nagendra, K. N.

2016-09-10

In the well-established theories of polarized line formation with partial frequency redistribution (PRD) for a two-level and two-term atom, it is generally assumed that the lower level of the scattering transition is unpolarized. However, the existence of unexplained spectral features in some lines of the Second Solar Spectrum points toward a need to relax this assumption. There exists a density matrix theory that accounts for the polarization of all the atomic levels, but it is based on the flat-spectrum approximation (corresponding to complete frequency redistribution). In the present paper we propose a numerical algorithm to solve the problem of polarizedmore » line formation in magnetized media, which includes both the effects of PRD and the lower level polarization (LLP) for a two-level atom. First we derive a collisionless redistribution matrix that includes the combined effects of the PRD and the LLP. We then solve the relevant transfer equation using a two-stage approach. For illustration purposes, we consider two case studies in the non-magnetic regime, namely, the J {sub a} = 1, J {sub b} = 0 and J {sub a} = J {sub b} = 1, where J {sub a} and J {sub b} represent the total angular momentum quantum numbers of the lower and upper states, respectively. Our studies show that the effects of LLP are significant only in the line core. This leads us to propose a simplified numerical approach to solve the concerned radiative transfer problem.« less

Precipitate Redistribution during Creep of Alloy 617

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

S. Schlegel; S. Hopkins; E. Young

2009-12-01

Nickel-based superalloys are being considered for applications within advanced nuclear power generation systems due to their high temperature strength and corrosion resistance. Alloy 617, a candidate for use in heat exchangers, derives its strength from both solid solution strengthening and the precipitation of carbide particles. However, during creep, carbides that are supposed to retard grain boundary motion are found to dissolve and re-precipitate on boundaries in tension. To quantify the redistribution, we have used electron backscatter diffraction and energy dispersive spectroscopy to analyze the microstructure of 617 after creep testing at 900 and 1000°C. The data were analyzed with respectmore » to location of the carbides (e.g., intergranular vs. intragranular), grain boundary character, and precipitate type (i.e., Cr-rich or Mo-rich). We find that grain boundary character is the most important factor in carbide distribution; some evidence of preferential distribution to boundaries in tension is also observed at higher applied stresses. Finally, the results suggest that the observed redistribution is due to the migration of carbides to the boundaries and not the migration of boundaries to the precipitates.« less

Chirality-induced spin polarization places symmetry constraints on biomolecular interactions.

PubMed

Kumar, Anup; Capua, Eyal; Kesharwani, Manoj K; Martin, Jan M L; Sitbon, Einat; Waldeck, David H; Naaman, Ron

2017-03-07

Noncovalent interactions between molecules are key for many biological processes. Necessarily, when molecules interact, the electronic charge in each of them is redistributed. Here, we show experimentally that, in chiral molecules, charge redistribution is accompanied by spin polarization. We describe how this spin polarization adds an enantioselective term to the forces, so that homochiral interaction energies differ from heterochiral ones. The spin polarization was measured by using a modified Hall effect device. An electric field that is applied along the molecules causes charge redistribution, and for chiral molecules, a Hall voltage is measured that indicates the spin polarization. Based on this observation, we conjecture that the spin polarization enforces symmetry constraints on the biorecognition process between two chiral molecules, and we describe how these constraints can lead to selectivity in the interaction between enantiomers based on their handedness. Model quantum chemistry calculations that rigorously enforce these constraints show that the interaction energy for methyl groups on homochiral molecules differs significantly from that found for heterochiral molecules at van der Waals contact and shorter (i.e., ∼0.5 kcal/mol at 0.26 nm).

The reserpinized rat in the study of cystic fibrosis: x-ray microanalysis of submandibular gland and pancreas

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

Roomans, G.M.; Wei, X.; Ceder, O.

The chronically reserpinized rat has been suggested as an animal model for cystic fibrosis. X-ray microanalysis of thick and thin cryosections was carried out to assess elemental redistribution in the submandibular glands and the pancreas of reserpinized rats at the cellular and subcellular level. In the submandibular gland of reserpinized rats, calcium and magnesium concentrations were significantly elevated. Mucus globules, secretory granules, and endoplasmic reticulum were the primary sites of the localization of excess calcium and magnesium. A significant potassium loss from the gland had occurred, particularly from the serous cells. Electron microscopy of conventionally prepared tissue showed marked swellingmore » of the endoplasmic reticulum, especially in mucous cells. The elemental changes in the pancreatic acinar cells of reserpinized rats were reminiscent of elemental redistribution connected with cell death: increased levels of sodium, chlorine, and calcium and decreased levels of magnesium and potassium. Ultrastructural changes included swelling of the endoplasmic reticulum and obstruction of the acinar lumen. It is concluded tha elemental redistribution in chronically reserpinized rats presents interesting parallels with cystic fibrosis.« less

Overview of physics results from the conclusive operation of the National Spherical Torus Experiment

NASA Astrophysics Data System (ADS)

Sabbagh, S. A.; Ahn, J.-W.; Allain, J.; Andre, R.; Balbaky, A.; Bastasz, R.; Battaglia, D.; Bell, M.; Bell, R.; Beiersdorfer, P.; Belova, E.; Berkery, J.; Betti, R.; Bialek, J.; Bigelow, T.; Bitter, M.; Boedo, J.; Bonoli, P.; Boozer, A.; Bortolon, A.; Boyle, D.; Brennan, D.; Breslau, J.; Buttery, R.; Canik, J.; Caravelli, G.; Chang, C.; Crocker, N.; Darrow, D.; Davis, B.; Delgado-Aparicio, L.; Diallo, A.; Ding, S.; D'Ippolito, D.; Domier, C.; Dorland, W.; Ethier, S.; Evans, T.; Ferron, J.; Finkenthal, M.; Foley, J.; Fonck, R.; Frazin, R.; Fredrickson, E.; Fu, G.; Gates, D.; Gerhardt, S.; Glasser, A.; Gorelenkov, N.; Gray, T.; Guo, Y.; Guttenfelder, W.; Hahm, T.; Harvey, R.; Hassanein, A.; Heidbrink, W.; Hill, K.; Hirooka, Y.; Hooper, E. B.; Hosea, J.; Humphreys, D.; Indireshkumar, K.; Jaeger, F.; Jarboe, T.; Jardin, S.; Jaworski, M.; Kaita, R.; Kallman, J.; Katsuro-Hopkins, O.; Kaye, S.; Kessel, C.; Kim, J.; Kolemen, E.; Kramer, G.; Krasheninnikov, S.; Kubota, S.; Kugel, H.; La Haye, R. J.; Lao, L.; LeBlanc, B.; Lee, W.; Lee, K.; Leuer, J.; Levinton, F.; Liang, Y.; Liu, D.; Lore, J.; Luhmann, N., Jr.; Maingi, R.; Majeski, R.; Manickam, J.; Mansfield, D.; Maqueda, R.; Mazzucato, E.; McLean, A.; McCune, D.; McGeehan, B.; McKee, G.; Medley, S.; Meier, E.; Menard, J.; Menon, M.; Meyer, H.; Mikkelsen, D.; Miloshevsky, G.; Mueller, D.; Munsat, T.; Myra, J.; Nelson, B.; Nishino, N.; Nygren, R.; Ono, M.; Osborne, T.; Park, H.; Park, J.; Park, Y. S.; Paul, S.; Peebles, W.; Penaflor, B.; Perkins, R. J.; Phillips, C.; Pigarov, A.; Podesta, M.; Preinhaelter, J.; Raman, R.; Ren, Y.; Rewoldt, G.; Rognlien, T.; Ross, P.; Rowley, C.; Ruskov, E.; Russell, D.; Ruzic, D.; Ryan, P.; Schaffer, M.; Schuster, E.; Scotti, F.; Shaing, K.; Shevchenko, V.; Shinohara, K.; Sizyuk, V.; Skinner, C. H.; Smirnov, A.; Smith, D.; Snyder, P.; Solomon, W.; Sontag, A.; Soukhanovskii, V.; Stoltzfus-Dueck, T.; Stotler, D.; Stratton, B.; Stutman, D.; Takahashi, H.; Takase, Y.; Tamura, N.; Tang, X.; Taylor, G.; Taylor, C.; Tritz, K.; Tsarouhas, D.; Umansky, M.; Urban, J.; Untergberg, E.; Walker, M.; Wampler, W.; Wang, W.; Whaley, J.; White, R.; Wilgen, J.; Wilson, R.; Wong, K. L.; Wright, J.; Xia, Z.; Youchison, D.; Yu, G.; Yuh, H.; Zakharov, L.; Zemlyanov, D.; Zimmer, G.; Zweben, S. J.

2013-10-01

Research on the National Spherical Torus Experiment, NSTX, targets physics understanding needed for extrapolation to a steady-state ST Fusion Nuclear Science Facility, pilot plant, or DEMO. The unique ST operational space is leveraged to test physics theories for next-step tokamak operation, including ITER. Present research also examines implications for the coming device upgrade, NSTX-U. An energy confinement time, τE, scaling unified for varied wall conditions exhibits a strong improvement of BTτE with decreased electron collisionality, accentuated by lithium (Li) wall conditioning. This result is consistent with nonlinear microtearing simulations that match the experimental electron diffusivity quantitatively and predict reduced electron heat transport at lower collisionality. Beam-emission spectroscopy measurements in the steep gradient region of the pedestal indicate the poloidal correlation length of turbulence of about ten ion gyroradii increases at higher electron density gradient and lower Ti gradient, consistent with turbulence caused by trapped electron instabilities. Density fluctuations in the pedestal top region indicate ion-scale microturbulence compatible with ion temperature gradient and/or kinetic ballooning mode instabilities. Plasma characteristics change nearly continuously with increasing Li evaporation and edge localized modes (ELMs) stabilize due to edge density gradient alteration. Global mode stability studies show stabilizing resonant kinetic effects are enhanced at lower collisionality, but in stark contrast have almost no dependence on collisionality when the plasma is off-resonance. Combined resistive wall mode radial and poloidal field sensor feedback was used to control n = 1 perturbations and improve stability. The disruption probability due to unstable resistive wall modes (RWMs) was surprisingly reduced at very high βN/li > 10 consistent with low frequency magnetohydrodynamic spectroscopy measurements of mode stability. Greater instability seen at intermediate βN is consistent with decreased kinetic RWM stabilization. A model-based RWM state-space controller produced long-pulse discharges exceeding βN = 6.4 and βN/li = 13. Precursor analysis shows 96.3% of disruptions can be predicted with 10 ms warning and a false positive rate of only 2.8%. Disruption halo currents rotate toroidally and can have significant toroidal asymmetry. Global kinks cause measured fast ion redistribution, with full-orbit calculations showing redistribution from the core outward and towards V∥/V = 1 where destabilizing compressional Alfvén eigenmode resonances are expected. Applied 3D fields altered global Alfvén eigenmode characteristics. High-harmonic fast-wave (HHFW) power couples to field lines across the entire width of the scrape-off layer, showing the importance of the inclusion of this phenomenon in designing future RF systems. The snowflake divertor configuration enhanced by radiative detachment showed large reductions in both steady-state and ELM heat fluxes (ELMing peak values down from 19 MW m-2 to less than 1.5 MW m-2). Toroidal asymmetry of heat deposition was observed during ELMs or by 3D fields. The heating power required for accessing H-mode decreased by 30% as the triangularity was decreased by moving the X-point to larger radius, consistent with calculations of the dependence of E × B shear in the edge region on ion heat flux and X-point radius. Co-axial helicity injection reduced the inductive start-up flux, with plasmas ramped to 1 MA requiring 35% less inductive flux. Non-inductive current fraction (NICF) up to 65% is reached experimentally with neutral beam injection at plasma current Ip = 0.7 MA and between 70-100% with HHFW application at Ip = 0.3 MA. NSTX-U scenario development calculations project 100% NICF for a large range of 0.6 < Ip(MA) < 1.35.

Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

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

Madjet, Mohamed E., E-mail: mmadjet@qf.org.qa; El-Mellouhi, Fedwa; Carignano, Marcelo A.

We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges withmore » a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.« less

First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

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

Sánchez-Ochoa, F., E-mail: fsanchez@ifuap.buap.mx; Cocoletzi, Gregorio H.; Canto, Gabriel I.

2014-06-07

We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structural parameters of the MgO nanotubes with different diameters and the IND. The indigo encapsulation into the MgONT is studied considering four (m,m) chiralities which yield 4 different NT diameters. In the endohedral functionalization, the indigo is within the NT at a tilt angle as in previous theoretical studies of organic molecules inside carbon and boron-nitride nanotubes. Results show that themore » encapsulation is a strong exothermic process with the m = 6 case exhibiting the largest encapsulation energy. It is also explored the indigo adsorption on the NT surface in the parallel and perpendicular configurations. The perpendicular configuration of the IND adsorption on the (8,8)MgONT exhibits the largest energy. The indigo inclusion within the NTs meets a potential barrier when m < 6, however this barrier diminishes as the index increases. Additionally, we have determined the total density of states (DOS), partial DOS, electron charge redistributions, and the highest occupied molecular orbital–lowest unoccupied molecular orbital levels for the NTs with m = 6. Very strong binding energies and electron charge transfer from the IND to NTs is present in the atomic structures.« less

Mechanisms of fine extinction band development in vein quartz: new insights from correlative light and electron microscopy

NASA Astrophysics Data System (ADS)

Derez, Tine; Van Der Donck, Tom; Plümper, Oliver; Muchez, Philippe; Pennock, Gill; Drury, Martyn R.; Sintubin, Manuel

2017-07-01

Fine extinction bands (FEBs) (also known as deformation lamellae) visible with polarized light microscopy in quartz consist of a range of nanostructures, inferring different formation processes. Previous transmission electron microscopy studies have shown that most FEB nanostructures in naturally deformed quartz are elongated subgrains formed by recovery of dislocation slip bands. Here we show that three types of FEB nanostructure occur in naturally deformed vein quartz from the low-grade metamorphic High-Ardenne slate belt (Belgium). Prismatic oriented FEBs are defined by bands of dislocation walls. Dauphiné twin boundaries present along the FEB boundaries probably formed after FEB formation. In an example of two sub-rhombohedral oriented FEBs, developed as two sets in one grain, the finer FEB set consists of elongated subgrains, similar to FEBs described in previous transmission electron microscopy studies. The second wider FEB set consists of bands with different dislocation density and fluid-inclusion content. The wider FEB set is interpreted as bands with different plastic strain associated with the primary growth banding of the vein quartz grain. The nanometre-scale fluid inclusions are interpreted to have formed from structurally bounded hydroxyl groups that moreover facilitated formation of the elongate subgrains. Larger fluid inclusions aligned along FEBs are explained by fluid-inclusion redistribution along dislocation cores. The prismatic FEB nanostructure and the relation between FEBs and growth bands have not been recognized before, although related structures have been reported in experimentally deformed quartz.

Thinning increases growth of 60-year-old cherry-maple stands in West Virginia

Treesearch

Neil I. Lamson; Neil I. Lamson

1985-01-01

In north-central West Virginia, previously unmanaged 60-year-old cherrymaple stands were thinned to 60 percent relative stand density. Thinning reduced mortality, redistributed growth onto fewer, larger stems, and increased individual tree growth. Five-year periodic basal-area growth per acre was 1.2 times greater in thinned stands than in unthinned stands. Periodic...

Electronic and Photoelectron Spectroscopy of Toluene

NASA Astrophysics Data System (ADS)

Gardner, Adrian M.; Green, Alistair M.; Tame-Reyes, Victor; Wright, Timothy G.

2012-06-01

Electronic and photoelectron spectra of toluene are presented and discussed. The utilization of a recently reported scheme for assigning the normal vibrations of substituted benzenes allows these spectra to be compared to those of other molecules with unprecedented clarity. Changes in vibrational activity within a series of substituted benzene molecules will be discussed, specifically the increased rate of intramolecular vibrational energy redistribution observed in molecules where the substituent is a methyl group. A. M. Gardner and T. G. Wright, J. Chem. Phys., 135, 114305 (2011)

Effect of Dispersion on Surface Interactions of Cobalt(II) Octaethylporphyrin Monolayer on Au(111) and HOPG(0001) Substrates: a Comparative First Principles Study

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

Chilukuri, Bhaskar; Mazur, Ursula; Hipps, Kerry W.

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly tomore » Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff–Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin–substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.« less

Effect of dispersion on surface interactions of cobalt(II) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study.

PubMed

Chilukuri, Bhaskar; Mazur, Ursula; Hipps, K W

2014-07-21

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly to Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff-Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin-substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.

Coupled ion redistribution and electronic breakdown in low-alkali boroaluminosilicate glass

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

Choi, Doo Hyun, E-mail: cooldoo@add.re.kr; Randall, Clive, E-mail: car4@psu.edu; Furman, Eugene, E-mail: euf1@psu.edu

2015-08-28

Dielectrics with high electrostatic energy storage must have exceptionally high dielectric breakdown strength at elevated temperatures. Another important consideration in designing a high performance dielectric is understanding the thickness and temperature dependence of breakdown strengths. Here, we develop a numerical model which assumes a coupled ionic redistribution and electronic breakdown is applied to predict the breakdown strength of low-alkali glass. The ionic charge transport of three likely charge carriers (Na{sup +}, H{sup +}/H{sub 3}O{sup +}, Ba{sup 2+}) was used to calculate the ionic depletion width in low-alkali boroaluminosilicate which can further be used for the breakdown modeling. This model predictsmore » the breakdown strengths in the 10{sup 8}–10{sup 9 }V/m range and also accounts for the experimentally observed two distinct thickness dependent regions for breakdown. Moreover, the model successfully predicts the temperature dependent breakdown strength for low-alkali glass from room temperature up to 150 °C. This model showed that breakdown strengths were governed by minority charge carriers in the form of ionic transport (mostly sodium) in these glasses.« less

Role of a continuous MHD dynamo in the formation of 3D equilibria in fusion plasmas

NASA Astrophysics Data System (ADS)

Piovesan, P.; Bonfiglio, D.; Cianciosa, M.; Luce, T. C.; Taylor, N. Z.; Terranova, D.; Turco, F.; Wilcox, R. S.; Wingen, A.; Cappello, S.; Chrystal, C.; Escande, D. F.; Holcomb, C. T.; Marrelli, L.; Paz-Soldan, C.; Piron, L.; Predebon, I.; Zaniol, B.; DIII-D, The; RFX-Mod Teams

2017-07-01

Stationary 3D equilibria can form in fusion plasmas via saturation of magnetohydrodynamic (MHD) instabilities or stimulated by external 3D fields. In these cases the current profile is anomalously broad due to magnetic flux pumping produced by the MHD modes. Flux pumping plays an important role in hybrid tokamak plasmas, maintaining the minimum safety factor above unity and thus removing sawteeth. It also enables steady-state hybrid operation, by redistributing non-inductive current driven near the center by electron cyclotron waves. A validated flux pumping model is not yet available, but it would be necessary to extrapolate hybrid operation to future devices. In this work flux pumping physics is investigated for helical core equilibria stimulated by external 3D fields in DIII-D hybrid plasmas. We show that flux pumping can be produced in a continuous way by an MHD dynamo emf. The same effect maintains helical equilibria in reversed-field pinch (RFP) plasmas. The effective MHD dynamo loop voltage is calculated for experimental 3D equilibrium reconstructions, by balancing Ohm’s law over helical flux surfaces, and is consistent with the expected current redistribution. Similar results are also obtained with more sophisticated nonlinear MHD simulations. The same modelling approach is applied to helical RFP states forming spontaneously in RFX-mod as the plasma current is raised above 0.8-1 MA. This comparison allows to identify the underlying physics common to tokamak and RFP: a helical core displacement modulates parallel current density along flux tubes, which requires a helical electrostatic potential to build up, giving rise to a helical MHD dynamo flow.

Evidence of Cholesterol Accumulated in High Curvature Regions: Implication ot the Curvature Elastic Energy for Lipid Mixtures

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

Wang,W.; Yang, L.; Huang, H.

2007-01-01

Recent experiments suggested that cholesterol and other lipid components of high negative spontaneous curvature facilitate membrane fusion. This is taken as evidence supporting the stalk-pore model of membrane fusion in which the lipid bilayers go through intermediate structures of high curvature. How do the high-curvature lipid components lower the free energy of the curved structure? Do the high-curvature lipid components modify the average spontaneous curvature of the relevant monolayer, thereby facilitate its bending, or do the lipid components redistribute in the curved structure so as to lower the free energy? This question is fundamental to the curvature elastic energy formore » lipid mixtures. Here we investigate the lipid distribution in a monolayer of a binary lipid mixture before and after bending, or more precisely in the lamellar, hexagonal, and distorted hexagonal phases. The lipid mixture is composed of 2:1 ratio of brominated di18:0PC and cholesterol. Using a newly developed procedure for the multiwavelength anomalous diffraction method, we are able to isolate the bromine distribution and reconstruct the electron density distribution of the lipid mixture in the three phases. We found that the lipid distribution is homogenous and uniform in the lamellar and hexagonal phases. But in the distorted hexagonal phase, the lipid monolayer has nonuniform curvature, and cholesterol almost entirely concentrates in the high curvature region. This finding demonstrates that the association energies between lipid molecules vary with the curvature of membrane. Thus, lipid components in a mixture may redistribute under conditions of nonuniform curvature, such as in the stalk structure. In such cases, the spontaneous curvature depends on the local lipid composition and the free energy minimum is determined by lipid distribution as well as curvature.« less

Role of a continuous MHD dynamo in the formation of 3D equilibria in fusion plasmas

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

Piovesan, P.; Bonfiglio, D.; Cianciosa, M.

Stationary 3D equilibria can form in fusion plasmas via saturation of magnetohydrodynamic (MHD) instabilities or stimulated by external 3D fields. In these cases the current profile is anomalously broad due to magnetic flux pumping produced by the MHD modes. Flux pumping plays an important role in hybrid tokamak plasmas, maintaining the minimum safety factor above unity and thus removing sawteeth. It also enables steady-state hybrid operation, by redistributing non-inductive current driven near the center by electron cyclotron waves. A validated flux pumping model is not yet available, but it would be necessary to extrapolate hybrid operation to future devices. Inmore » this work flux pumping physics is investigated for helical core equilibria stimulated by external 3D fields in DIII-D hybrid plasmas. We show that flux pumping can be produced in a continuous way by an MHD dynamo emf. The same effect maintains helical equilibria in reversed-field pinch (RFP) plasmas. The effective MHD dynamo loop voltage is calculated for experimental 3D equilibrium reconstructions, by balancing Ohm’s law over helical flux surfaces, and is consistent with the expected current redistribution. Similar results are also obtained with more sophisticated nonlinear MHD simulations. The same modelling approach is applied to helical RFP states forming spontaneously in RFX-mod as the plasma current is raised above 0.8–1 MA. This comparison allows to identify the underlying physics common to tokamak and RFP: a helical core displacement modulates parallel current density along flux tubes, which requires a helical electrostatic potential to build up, giving rise to a helical MHD dynamo flow.« less

Role of a continuous MHD dynamo in the formation of 3D equilibria in fusion plasmas

DOE PAGES

Piovesan, P.; Bonfiglio, D.; Cianciosa, M.; ...

2017-04-28

Stationary 3D equilibria can form in fusion plasmas via saturation of magnetohydrodynamic (MHD) instabilities or stimulated by external 3D fields. In these cases the current profile is anomalously broad due to magnetic flux pumping produced by the MHD modes. Flux pumping plays an important role in hybrid tokamak plasmas, maintaining the minimum safety factor above unity and thus removing sawteeth. It also enables steady-state hybrid operation, by redistributing non-inductive current driven near the center by electron cyclotron waves. A validated flux pumping model is not yet available, but it would be necessary to extrapolate hybrid operation to future devices. Inmore » this work flux pumping physics is investigated for helical core equilibria stimulated by external 3D fields in DIII-D hybrid plasmas. We show that flux pumping can be produced in a continuous way by an MHD dynamo emf. The same effect maintains helical equilibria in reversed-field pinch (RFP) plasmas. The effective MHD dynamo loop voltage is calculated for experimental 3D equilibrium reconstructions, by balancing Ohm’s law over helical flux surfaces, and is consistent with the expected current redistribution. Similar results are also obtained with more sophisticated nonlinear MHD simulations. The same modelling approach is applied to helical RFP states forming spontaneously in RFX-mod as the plasma current is raised above 0.8–1 MA. This comparison allows to identify the underlying physics common to tokamak and RFP: a helical core displacement modulates parallel current density along flux tubes, which requires a helical electrostatic potential to build up, giving rise to a helical MHD dynamo flow.« less

Short-term regulation and alternative pathways of photosynthetic electron transport in Hibiscus rosa-sinensis leaves.

PubMed

Trubitsin, Boris V; Vershubskii, Alexey V; Priklonskii, Vladimir I; Tikhonov, Alexander N

2015-11-01

In this work, using the EPR and PAM-fluorometry methods, we have studied induction events of photosynthetic electron transport in Hibiscus rosa-sinensis leaves. The methods used are complementary, providing efficient tools for in situ monitoring of P700 redox transients and photochemical activity of photosystem II (PSII). The induction of P700(+) in dark-adapted leaves is characterized by the multiphase kinetics with a lag-phase, which duration elongates with the dark-adaptation time. Analyzing effects of the uncoupler monensin and artificial electron carrier methylviologen (MV) on photooxidation of P700 and slow induction of chlorophyll a fluorescence (SIF), we could ascribe different phases of transient kinetics of electron transport processes in dark-adapted leaves to the following regulatory mechanisms: (i) acceleration of electron transfer on the acceptor side of PSI, (ii) pH-dependent modulation of the intersystem electron flow, and (iii) re-distribution of electron fluxes between alternative (linear, cyclic, and pseudocyclic) pathways. Monensin significantly decreases a level of P700(+) and inhibits SIF. MV, which mediates electron flow from PSI to O2 with consequent formation of H2O2, promotes a rapid photooxidation of P700 without any lag-phase peculiar to untreated leaves. MV-mediated water-water cycle (H2O→PSII→PSI→MV→O2→H2O2→H2O) is accompanied by generation of ascorbate free radicals. This suggests that the ascorbate peroxidase system of defense against reactive oxygen species is active in chloroplasts of H. rosa-sinensis leaves. In DCMU-treated chloroplasts with inhibited PSII, the contribution of cyclic electron flow is insignificant as compared to linear electron flow. For analysis of induction events, we have simulated electron transport processes within the framework of our generalized mathematical model of oxygenic photosynthesis, which takes into account pH-dependent mechanisms of electron transport control and re-distribution of electron fluxes between alternative pathways. The model adequately describes the main peculiarities of P700(+) induction and dynamics of the intersystem electron transport. Copyright © 2015 Elsevier B.V. All rights reserved.

Direct observation of the redistribution of sulfur and polysufides in Li-S batteries during first cycle by in situ X-Ray fluorescence microscopy

DOE PAGES

Yu, Xiquian; Pan, Huilin; Zhou, Yongning; ...

2015-03-25

The demands on low cost and high energy density rechargeable batteries for both transportation and large-scale stationary energy storage are stimulating more and more research toward new battery systems. Since sulfur is an earth-abundant material with low cost, research on the high energy density Li–S batteries (2600 W h kg⁻¹) are getting more and more attention. The reactions between sulfur and lithium during charge–discharge cycling are quite complicated, going through multiple electron transfer process associated with chemical and electrochemical equilibrium between long- and short-chain polysulfide Li₂S x intermediates (1 < x ≤ 8). It is reported that the long-chain polysulfidesmore » can be dissolved into electrolyte with aprotic organic solvents and migrated to the Li anode side. This so-called “shuttle effect” is believed to be the main reason for capacity loss and low columbic efficiency of the Li–S batteries. In the past few years, a great deal of efforts have been made on how to overcome the problem of polysulfide dissolution through new sulfur electrode construction and cell designs, as well as the modification of the electrolyte. Although it has been reported by several publications that some Li–S cells can sustain more than a thousand cycles based on the thin film electrode configurations, the long-term cycling stability is still one of the major barriers for the real application of Li–S batteries. More in-depth studies on the fundamental understanding of the sulfur reaction mechanism and interactions among the different polysulfide species, the electrolyte and the electrodes are still greatly needed. Various in situ techniques have been developed and applied to study the mechanism of the sulfur chemistry in Li–S batteries during electrochemical cycling, such as transmission X-ray microscopy (TXM), X-ray absorption spectroscopy (XAS), X-ray diffraction (XRD), UV–visible spectroscopy, and electron paramagnetic resonance (EPR). The applications of these characterization techniques have demonstrated their power in probing the structure changes, morphology evolutions, and coordination of sulfur and polysulfides with the electrolyte in Li–S cells, providing complementary information to each other thus enhancing the understanding in Li–S battery systems. In this communication, in situ X-ray fluorescence (XRF) microscopy was combined with XAS to directly probe the morphology changes of Li–S batteries during first cycle. The morphology changes of the sulfur electrode and the redistribution of sulfur and polysulfides were monitored in real time through the XRF images, while the changes of the sulfur containing compounds were characterized through the XAS spectra simultaneously. In contrast to other studies using ex situ or single characterization technique as reported in the literatures, the in situ technique used in this work has the unique feature of probing the Li–S cell under operating conditions, as well as the combination of XRF imaging with spectroscopy data. By doing this, the morphology evolution and redistribution of specific sulfur particles during cycling can be tracked and identified at certain locations in a real time. In addition, this technique allows us to select the field-of-view (FOV) area from micrometer to centimeter size, providing the capability to study the Li–S reactions not just at the material level, but also at the electrode level. This is very important for both understanding Li–S chemistry and designing effective strategies for Li–S batteries.« less

Ecosystem processes at the watershed scale: hydrologic vegetation gradient as an indicator for lateral hydrologic connectivity of headwater catchments

Treesearch

Taehee Hwang; James M. Vose; Christina Tague

2012-01-01

Lateral water flow in catchments can produce important patterns in water and nutrient fluxes and stores and also influences the long-term spatial development of forest ecosystems. Specifically, patterns of vegetation type and density along hydrologic flow paths can represent a signal of the redistribution of water and nitrogen mediated by lateral hydrologic flow. This...

Soil Organic Carbon Redistribution by Water Erosion – The Role of CO2 Emissions for the Carbon Budget

PubMed Central

Wang, Xiang; Cammeraat, Erik L. H.; Romeijn, Paul; Kalbitz, Karsten

2014-01-01

A better process understanding of how water erosion influences the redistribution of soil organic carbon (SOC) is sorely needed to unravel the role of soil erosion for the carbon (C) budget from local to global scales. The main objective of this study was to determine SOC redistribution and the complete C budget of a loess soil affected by water erosion. We measured fluxes of SOC, dissolved organic C (DOC) and CO2 in a pseudo-replicated rainfall-simulation experiment. We characterized different C fractions in soils and redistributed sediments using density fractionation and determined C enrichment ratios (CER) in the transported sediments. Erosion, transport and subsequent deposition resulted in significantly higher CER of the sediments exported ranging between 1.3 and 4.0. In the exported sediments, C contents (mg per g soil) of particulate organic C (POC, C not bound to soil minerals) and mineral-associated organic C (MOC) were both significantly higher than those of non-eroded soils indicating that water erosion resulted in losses of C-enriched material both in forms of POC and MOC. The averaged SOC fluxes as particles (4.7 g C m−2 yr−1) were 18 times larger than DOC fluxes. Cumulative emission of soil CO2 slightly decreased at the erosion zone while increased by 56% and 27% at the transport and depositional zone, respectively, in comparison to non-eroded soil. Overall, CO2 emission is the predominant form of C loss contributing to about 90.5% of total erosion-induced C losses in our 4-month experiment, which were equal to 18 g C m−2. Nevertheless, only 1.5% of the total redistributed C was mineralized to CO2 indicating a large stabilization after deposition. Our study also underlines the importance of C losses by particles and as DOC for understanding the effects of water erosion on the C balance at the interface of terrestrial and aquatic ecosystems. PMID:24802350

Overcoming the stauchwall: Viscoelastic stress redistribution and the start of full-depth gliding snow avalanches

NASA Astrophysics Data System (ADS)

Bartelt, P.; Feistl, T.; Bühler, Y.; Buser, O.

2012-08-01

When a full-depth tensile crack opens in the mountain snowcover, internal forces are transferred from the fracture crown to the stauchwall. The stauchwall is located at the lower limit of a gliding zone and must carry the weight of the snowcover. The stauchwall can fail, leading to full-depth snow avalanches, or, it can withstand the stress redistribution. The snowcover often finds a new static equilibrium, despite the initial crack. We present a model describing how the snowcover reacts to the sudden transfer of the forces from the crown to the stauchwall. Our goal is to find the conditions for failure and the start of full-depth avalanches. The model balances the inertial forces of the gliding snowcover with the viscoelastic response of the stauchwall. We compute stresses, strain-rates and deformations during the stress redistribution and show that a new equilibrium state is not found directly, but depends on the viscoelastic properties of the snow, which are density and temperature dependent. During the stress redistribution the stauchwall encounters stresses and strain-rates that can be much higher than at the final equilibrium state. Because of the excess strain-rates, the stauchwall can fail in brittle compression before reaching the new equilibrium. Snow viscosity and the length of the gliding snow region are the two critical parameters governing the transition from stable snowpack gliding to avalanche flow. The model reveals why the formation of gliding snow avalanches is height invariant and how technical measures to prevent snowpack glide can be optimized to improve avalanche mitigation.

Climate Change Impacts to North Pacific Pelagic Habitat Are Projected to Lower Carrying Capacity

NASA Astrophysics Data System (ADS)

Woodworth-Jefcoats, P. A.; Polovina, J. J.; Drazen, J.

2016-02-01

We use output from a suite of CMIP5 earth system models to explore the impacts of climate change on marine fisheries over the 21st century. Ocean temperatures from both the historical and RCP 8.5 projections are integrated over the upper 200 m of the water column to characterize thermal habitat in the epipelagic realm. We find that across all models the projected temperature increases lead to a redistribution of thermal habitat: temperatures that currently represent the majority of North Pacific pelagic habitat are replaced by temperatures several degrees warmer. Additionally, all models project the emergence of new thermal habitat that exceeds present-day maximum temperatures. Spatially, present-day thermal habitat retreats northward and contracts eastward as warmer habitat in the southern and western North Pacific expands. In addition to these changes in thermal habitat, zooplankton densities are projected to decline across much of the North Pacific. Taken together, warming temperatures and declining zooplankton densities create the potential for mismatches in metabolic demand and supply through the 21st century. We find that carrying capacity for tropical tunas and other commercially valuable pelagic fish may be especially vulnerable to the impacts of climate change. The waters projected to see the greatest redistribution of thermal habitat and greatest declines in zooplankton densities are primarily those targeted by the Hawaii-based and international longline fleets. Fishery managers around the North Pacific will need to incorporate these impacts of climate change into future management strategies.

An insect-feeding guild of carnivorous plants and spiders: does optimal foraging lead to competition or facilitation?

PubMed

Crowley, Philip H; Hopper, Kevin R; Krupa, James J

2013-12-01

Carnivorous plants and spiders, along with their prey, are main players in an insect-feeding guild found on acidic, poorly drained soils in disturbed habitat. Darwin's notion that these plants must actively attract the insects they capture raises the possibility that spiders could benefit from proximity to prey hotspots created by the plants. Alternatively, carnivorous plants and spiders may deplete prey locally or (through insect redistribution) more widely, reducing each other's gain rates from predation. Here, we formulate and analyze a model of this guild, parameterized for carnivorous sundews and lycosid spiders, under assumptions of random movement by insects and optimal foraging by predators. Optimal foraging here involves gain maximization via trap investment (optimal web sizes and sundew trichome densities) and an ideal free distribution of spiders between areas with and without sundews. We find no facilitation: spiders and sundews engage in intense exploitation competition. Insect attraction by plants modestly increases sundew gain rates but slightly decreases spider gain rates. In the absence of population size structure, optimal spider redistribution between areas with and without sundews yields web sizes that are identical for all spiders, regardless of proximity to sundews. Web-building spiders have higher gain rates than wandering spiders in this system at high insect densities, but wandering spiders have the advantage at low insect densities. Results are complex, indicating that predictions to be tested empirically must be based on careful quantitative assessment.

Phase-space dependent critical gradient behavior of fast-ion transport due to Alfvén eigenmodes

DOE PAGES

Collins, C. S.; Heidbrink, W. W.; Podestà, M.; ...

2017-06-09

Experiments in the DIII-D tokamak show that many overlapping small-amplitude Alfv en eigenmodes (AEs) cause fast-ion transport to sharply increase above a critical threshold, leading to fast-ion density profile resilience and reduced fusion performance. The threshold is above the AE linear stability limit and varies between diagnostics that are sensitive to different parts of fast-ion phase-space. A comparison with theoretical analysis using the nova and orbit codes shows that, for the neutral particle diagnostic, the threshold corresponds to the onset of stochastic particle orbits due to wave-particle resonances with AEs in the measured region of phase space. We manipulated themore » bulk fast-ion distribution and instability behavior through variations in beam deposition geometry, and no significant differences in the onset threshold outside of measurement uncertainties were found, in agreement with the theoretical stochastic threshold analysis. Simulations using the `kick model' produce beam ion density gradients consistent with the empirically measured radial critical gradient and highlight the importance of including the energy and pitch dependence of the fast-ion distribution function in critical gradient models. The addition of electron cyclotron heating changes the types of AEs present in the experiment, comparatively increasing the measured fast-ion density and radial gradient. Our studies provide the basis for understanding how to avoid AE transport that can undesirably redistribute current and cause fast-ion losses, and the measurements are being used to validate AE-induced transport models that use the critical gradient paradigm, giving greater confidence when applied to ITER.« less

Phase-space dependent critical gradient behavior of fast-ion transport due to Alfvén eigenmodes

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

Collins, C. S.; Heidbrink, W. W.; Podestà, M.

Experiments in the DIII-D tokamak show that many overlapping small-amplitude Alfv en eigenmodes (AEs) cause fast-ion transport to sharply increase above a critical threshold, leading to fast-ion density profile resilience and reduced fusion performance. The threshold is above the AE linear stability limit and varies between diagnostics that are sensitive to different parts of fast-ion phase-space. A comparison with theoretical analysis using the nova and orbit codes shows that, for the neutral particle diagnostic, the threshold corresponds to the onset of stochastic particle orbits due to wave-particle resonances with AEs in the measured region of phase space. We manipulated themore » bulk fast-ion distribution and instability behavior through variations in beam deposition geometry, and no significant differences in the onset threshold outside of measurement uncertainties were found, in agreement with the theoretical stochastic threshold analysis. Simulations using the `kick model' produce beam ion density gradients consistent with the empirically measured radial critical gradient and highlight the importance of including the energy and pitch dependence of the fast-ion distribution function in critical gradient models. The addition of electron cyclotron heating changes the types of AEs present in the experiment, comparatively increasing the measured fast-ion density and radial gradient. Our studies provide the basis for understanding how to avoid AE transport that can undesirably redistribute current and cause fast-ion losses, and the measurements are being used to validate AE-induced transport models that use the critical gradient paradigm, giving greater confidence when applied to ITER.« less

Density functional theory studies on the nano-scaled composites consisted of graphene and acyl hydrazone molecules

NASA Astrophysics Data System (ADS)

Ren, J. L.; Zhou, L.; Lv, Z. C.; Ding, C. H.; Wu, Y. H.; Bai, H. C.

2016-07-01

Graphene, which is the first obtained single atomic layer 2D materials, has drawn a great of concern in nano biotechnology due to the unique property. On one hand, acyl hydrazone compounds belonging to the Schif bases have aroused considerable attention in medicine, pharmacy, and analytical reagent. However, few understanding about the interaction between graphene and acyl hydrazone molecules is now available. And such investigations are much crucial for the applications of these new nano-scaled composites. The current work revealed theoretical investigations on the nano-scaled composites built by acyl hydrazone molecules loaded on the surface of graphene. The relative energy, electronic property and the interaction between the counterparts of graphene/acyl hydrazone composites are investigated based on the density functional theory calculations. According to the obtained adsorption energy, the formation of the nano-scaled composite from the isolated graphene and acyl hydrazone molecule is exothermic, and thus it is energetically favorable to form these nano composites in viewpoint of total energy change. The frontier molecular orbital for the nano composite is mainly distributed at the graphene part, leading to that the energy levels of the frontier molecular orbital of the nano composites are very close to that of isolated graphene. Moreover, the counterpart interaction for the graphene/acyl hydrazone composites is also explored based on the discussions of orbital hybridization, charge redistribution and Van der Waals interaction.

Intramolecular and intermolecular vibrational energy relaxation of CH 2I 2 dissolved in supercritical fluid

NASA Astrophysics Data System (ADS)

Sekiguchi, K.; Shimojima, A.; Kajimoto, O.

2002-04-01

A pump-probe experiment was performed to examine vibrational population relaxation of diiodomethane (CH 2I 2) molecule dissolved in supercritical CO 2. Using an apparatus with femtosecond time resolution, we observed the contributions of intramolecular vibrational energy redistribution (IVR) and intermolecular vibrational energy transfer (VET) separately. IVR and VET rates were measured with varying solvent densities at a constant temperature. It is shown that the IVR rate is not density dependent while the VET rate increases with increasing density from 0.4 to 0.8 g cm-3. This observation suggests that the rate of the VET process is determined by solute-solvent collisions whereas the IVR rate is not much affected by solute-solvent interaction.

Symmetry lowering of pentacene molecular states interacting with a Cu surface

NASA Astrophysics Data System (ADS)

Baldacchini, Chiara; Mariani, Carlo; Betti, Maria Grazia; Vobornik, Ivana; Fujii, Jun; Annese, Emilia; Rossi, Giorgio; Ferretti, Andrea; Calzolari, Arrigo; di Felice, Rosa; Ruini, Alice; Molinari, Elisa

2007-12-01

Pentacene adsorbed on the Cu(119) vicinal surface forms long-range ordered chain structures. Photoemission spectroscopy measurements and ab initio density functional theory simulations provide consistent evidences that pentacene molecular orbitals mix with the copper bands, giving rise to interaction states localized at the interface. Angular-resolved and polarization dependent photoemission spectroscopy shows that most of the pentacene derived intensity is strongly dichroic. The symmetry of the molecular states of the free pentacene molecules is reduced upon adsorption on Cu(119), as a consequence of the molecule-metal interaction. Theoretical results show a redistribution of the charge density in π molecular states close to the Fermi level, consistent with the photoemission intensities (density of states) and polarization dependence (orbital symmetry).

A simple and green pathway toward nitrogen and sulfur dual doped hierarchically porous carbons from ionic liquids for oxygen reduction

NASA Astrophysics Data System (ADS)

Cui, Zhentao; Wang, Shuguang; Zhang, Yihe; Cao, Minhua

2014-08-01

We for the first time demonstrate a simple and green approach to heteroatom (N and S) co-doped hierarchically porous carbons (N-S-HC) with high surface area by using one organic ionic liquid as nitrogen, sulfur and carbon sources and the eutectic salt as templating. The resultant dual-doped N-S-HC catalysts exhibit significantly enhanced electrocatalytic activity, long-term operation stability, and tolerance to crossover effect compared to commercial Pt/C for oxygen reduction reactions (ORR) in alkaline environment. The excellent electrocatalytic performance may be attributed to the synergistic effects, which includes more catalytic sites for ORR provided by N-S heteroatom doping and high electron transfer rate provided by hierarchically porous structure. The DFT calculations reveal that the dual doping of S and N atoms lead to the redistribution of spin and charge densities, which may be responsible for the formation of a large number of carbon atom active sites. This newly developed approach may supply an efficient platform for the synthesis of a series of heteroatom doped carbon materials for fuel cells and other applications.

Photo-induced halide redistribution in organic–inorganic perovskite films

DOE PAGES

deQuilettes, Dane W.; Zhang, Wei; Burlakov, Victor M.; ...

2016-05-24

Organic-inorganic perovskites such as CH 3NH 3PbI 3 are promising materials for a variety of optoelectronic applications, with certified power conversion efficiencies in solar cells already exceeding 21%. Nevertheless, state-of-the-art films still contain performance-limiting non-radiative recombination sites and exhibit a range of complex dynamic phenomena under illumination that remain poorly understood. Here we use a unique combination of confocal photoluminescence (PL) microscopy and chemical imaging to correlate the local changes in photophysics with composition in CH 3NH 3PbI 3 films under illumination. We demonstrate that the photo-induced 'brightening' of the perovskite PL can be attributed to an order-of-magnitude reduction inmore » trap state density. By imaging the same regions with time-of-flight secondary-ion-mass spectrometry, we correlate this photobrightening with a net migration of iodine. In conclusion, our work provides visual evidence for photo-induced halide migration in triiodide perovskites and reveals the complex interplay between charge carrier populations, electronic traps and mobile halides that collectively impact optoelectronic performance.« less

Dependency of subcellular reactions during PDT on the metabolic state of cell cultures probed by different microscopic techniques

NASA Astrophysics Data System (ADS)

Rueck, Angelika C.; Schneckenburger, Herbert; Strauss, Wolfgang S. L.; Gschwend, Michael H.; Beck, Gerd C.; Kunzi-Rapp, Karin; Steiner, Rudolf W.

1994-02-01

Various microscopic techniques were used to study the dependency of photodynamically induced subcellular reactions on the metabolic state of cell cultures. TPPS4 and AlS2-3Pc were incubated in RR 1022 epithelial cells with varying cell density. To attain almost isolated cells (low cell density) or confluent growing cells (high cell density) 25 cells/mm2 or 500 cells/mm2 were seeded, respectively. Low cell density irradiation with blue light led to a change in the initial cytoplasmatic fluorescence pattern. For both sensitizers, TPPS4 as well as AlS2-3, a fluorescence relocalization and fluorescence intensity increase could be detected, moreover in the case of TPPS4 a fluorescence formation in the nucleus and nucleoli were detected. In contrast, for confluent growing cells no redistribution was observed.

Modeling and characterization of supercapacitors for wireless sensor network applications

NASA Astrophysics Data System (ADS)

Zhang, Ying; Yang, Hengzhao

A simple circuit model is developed to describe supercapacitor behavior, which uses two resistor-capacitor branches with different time constants to characterize the charging and redistribution processes, and a variable leakage resistance to characterize the self-discharge process. The parameter values of a supercapacitor can be determined by a charging-redistribution experiment and a self-discharge experiment. The modeling and characterization procedures are illustrated using a 22F supercapacitor. The accuracy of the model is compared with that of other models often used in power electronics applications. The results show that the proposed model has better accuracy in characterizing the self-discharge process while maintaining similar performance as other models during charging and redistribution processes. Additionally, the proposed model is evaluated in a simplified energy storage system for self-powered wireless sensors. The model performance is compared with that of a commonly used energy recursive equation (ERE) model. The results demonstrate that the proposed model can predict the evolution profile of voltage across the supercapacitor more accurately than the ERE model, and therefore provides a better alternative for supporting research on storage system design and power management for wireless sensor networks.

Redistribution of caveolae during mitosis

PubMed Central

Boucrot, Emmanuel; Howes, Mark T.; Kirchhausen, Tomas; Parton, Robert G.

2011-01-01

Caveolae form a specialized platform within the plasma membrane that is crucial for an array of important biological functions, ranging from signaling to endocytosis. Using total internal reflection fluorescence (TIRF) and 3D fast spinning-disk confocal imaging to follow caveola dynamics for extended periods, and electron microscopy to obtain high resolution snapshots, we found that the vast majority of caveolae are dynamic with lifetimes ranging from a few seconds to several minutes. Use of these methods revealed a change in the dynamics and localization of caveolae during mitosis. During interphase, the equilibrium between the arrival and departure of caveolae from the cell surface maintains the steady-state distribution of caveolin-1 (Cav1) at the plasma membrane. During mitosis, increased dynamics coupled to an imbalance between the arrival and departure of caveolae from the cell surface induces a redistribution of Cav1 from the plasma membrane to intracellular compartments. These changes are reversed during cytokinesis. The observed redistribution of Cav1 was reproduced by treatment of interphase cells with nocodazole, suggesting that microtubule rearrangements during mitosis can mediate caveolin relocalization. This study provides new insights into the dynamics of caveolae and highlights precise regulation of caveola budding and recycling during mitosis. PMID:21625007

Statistical density modification using local pattern matching

DOEpatents

Terwilliger, Thomas C.

2007-01-23

A computer implemented method modifies an experimental electron density map. A set of selected known experimental and model electron density maps is provided and standard templates of electron density are created from the selected experimental and model electron density maps by clustering and averaging values of electron density in a spherical region about each point in a grid that defines each selected known experimental and model electron density maps. Histograms are also created from the selected experimental and model electron density maps that relate the value of electron density at the center of each of the spherical regions to a correlation coefficient of a density surrounding each corresponding grid point in each one of the standard templates. The standard templates and the histograms are applied to grid points on the experimental electron density map to form new estimates of electron density at each grid point in the experimental electron density map.

Thermally activated decomposition of (Ga,Mn)As thin layer at medium temperature post growth annealing

NASA Astrophysics Data System (ADS)

Melikhov, Y.; Konstantynov, P.; Domagala, J.; Sadowski, J.; Chernyshova, M.; Wojciechowski, T.; Syryanyy, Y.; Demchenko, I. N.

2016-05-01

The redistribution of Mn atoms in Ga1-xMnxAs layer during medium-temperature annealing, 250-450 oC, by Mn K-edge X-ray absorption fine structure (XAFS) recorded at ALBA facility, was studied. For this purpose Ga1-xMnxAs thin layer with x=0.01 was grown on AlAs buffer layer deposited on GaAs(100) substrate by molecular beam epitaxy (MBE) followed by annealing. The examined layer was detached from the substrate using a “lift-off” procedure in order to eliminate elastic scattering in XAFS spectra. Fourier transform analysis of experimentally obtained EXAFS spectra allowed to propose a model which describes a redistribution/diffusion of Mn atoms in the host matrix. Theoretical XANES spectra, simulated using multiple scattering formalism (FEFF code) with the support of density functional theory (WIEN2k code), qualitatively describe the features observed in the experimental fine structure.

Collisional redistribution of radiation. II - The effects of degeneracy on the equations of motion for the density matrix. III - The equation of motion for the correlation function and the scattered spectrum

NASA Technical Reports Server (NTRS)

Burnett, K.; Cooper, J.

1980-01-01

The effect of correlations between an absorber atom and perturbers in the binary-collision approximation are applied to degenerate atomic systems. A generalized absorption profile which specifies the final state of the atom after an absorption event is related to the total intensities of Rayleigh scattering and fluorescence from the atom. It is suggested that additional dynamical information to that obtainable from ordinary absorption experiments is required in order to describe redistributed atomic radiation. The scattering of monochromatic radiation by a degenerate atom is computed in a binary-collision approximation; an equation of motion is derived for the correlation function which is valid outside the quantum-regression regime. Solutions are given for the weak-field conditions in terms of generalized absorption and emission profiles that depend on the indices of the atomic multipoles.

Atomic structure and bonding of the interfacial bilayer between Au nanoparticles and epitaxially regrown MgAl{sub 2}O{sub 4} substrates

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

Zhu, Guo-zhen; Canadian Centre of Electron Microscopy and Department of Materials Science and Engineering, McMaster University, 1280 Main Street West, Hamilton, Ontario L8S 4M1; Majdi, Tahereh

2014-12-08

A unique metal/oxide interfacial bilayer formed between Au nanoparticles and MgAl{sub 2}O{sub 4} substrates following thermal treatment is reported. Associated with the formation of the bilayer was the onset of an abnormal epitaxial growth of the substrate under the nanoparticle. According to the redistribution of atoms and the changes of their electronic structure probed across the interface by a transmission electron microscopy, we suggest two possible atomic models of the interfacial bilayer.

Roles of Fullerene-Based Interlayers in Enhancing the Performance of Organometal Perovskite Thin-Film Solar Cells

DOE PAGES

Liang, Po-Wei; Chueh, Chu-Chen; Williams, Spencer T.; ...

2015-02-27

Roles of fullerene-based interlayers in enhancing the performance of organometal perovskite thin-film solar cells are elucidated. By studying various fullerenes, a clear correlation between the electron mobility of fullerenes and the resulting performance of derived devices is determined. The metallic characteristics of the bilayer perovskite/fullerene field-effect transistor indicates an effective charge redistribution occurring at the corresponding interface. Lastly, a conventional perovskite thin-film solar cell derived from the C 60 electron-transporting layer (ETL) affords a high power conversion efficiency of 15.4%.

Electronic and magnetic properties of Mn-doped WSe2 monolayer under strain

NASA Astrophysics Data System (ADS)

Xin, Qianqian; Zhao, Xu; Wang, Tianxing

2017-04-01

Electronic and magnetic properties of Mn-doped WSe2 monolyer subject to isotropic strain are investigated using the first-principles methods based on the density functional theory. Our results indicate that Mn-doped WSe2 monolayer is a magnetic semiconductor nanomaterial with strong spontaneous magnetism without strain and the total magnetic moment of Mn-doped system is 1.038μB. We applied strain to Mn-doped WSe2 monolayer from -10% to 10%. The doped system transforms from magnetic semiconductor to half-metallic material from -10% to -2% compressive strain and from 2% to 6% tensile strain. The largest half-metallic gap is 0.450 eV at -2% compressive strain. The doped system shows metal property from 7% to 10%. Its maximum magnetic moment comes to 1.181μB at 6% tensile strain. However, the magnetic moment of system decreases to zero sharply when tensile strain arrived at 7%. Strain changes the redistribution of charges and arises to the magnetic effect. The coupling between the 3d orbital of Mn atom, 5d orbital of W atom and 4p orbital of Se atom is analyzed to explain the strong strain effect on the magnetic properties. Our studies predict Mn-doped WSe2 monolayers under strain to be candidates for thin dilute magnetic semiconductors, which is important for application in semiconductor spintronics.

Rotational superstructure in van der Waals heterostructure of self-assembled C 60 monolayer on the WSe 2 surface

DOE PAGES

Santos, Elton J. G.; Scullion, Declan; Chu, Ximo S.; ...

2017-08-23

Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance. Control of molecular assembly is therefore paramount to fundamentally understand the nucleation, ordering, alignment, and electronic interaction of organic molecules with 2D materials. Here, we report the formation and detailed study of highly ordered, crystalline monolayers of C 60 molecules self-assembled on the surface of WSe 2 in well-ordered arrays with large grain sizes (~5 μm). Using high-resolution scanning tunneling microscopy (STM), we observe a periodic 2 × 2 superstructure inmore » the C 60 monolayer and identify four distinct molecular appearances. Using vdW-corrected ab initio density functional theory (DFT) simulations, we determine that the interplay between vdW and Coulomb interactions as well as adsorbate–adsorbate and adsorbate–substrate interactions results in specific rotational arrangements of the molecules forming the superstructure. The orbital ordering through the relative positions of bonds in adjacent molecules creates a charge redistribution that links the molecule units in a long-range network. Furthermore, this rotational superstructure extends throughout the self-assembled monolayer and opens a pathway towards engineering aligned hybrid organic/inorganic vdW heterostructures with 2D layered materials in a precise and controlled way.« less

Rotational superstructure in van der Waals heterostructure of self-assembled C 60 monolayer on the WSe 2 surface

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

Santos, Elton J. G.; Scullion, Declan; Chu, Ximo S.

Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance. Control of molecular assembly is therefore paramount to fundamentally understand the nucleation, ordering, alignment, and electronic interaction of organic molecules with 2D materials. Here, we report the formation and detailed study of highly ordered, crystalline monolayers of C 60 molecules self-assembled on the surface of WSe 2 in well-ordered arrays with large grain sizes (~5 μm). Using high-resolution scanning tunneling microscopy (STM), we observe a periodic 2 × 2 superstructure inmore » the C 60 monolayer and identify four distinct molecular appearances. Using vdW-corrected ab initio density functional theory (DFT) simulations, we determine that the interplay between vdW and Coulomb interactions as well as adsorbate–adsorbate and adsorbate–substrate interactions results in specific rotational arrangements of the molecules forming the superstructure. The orbital ordering through the relative positions of bonds in adjacent molecules creates a charge redistribution that links the molecule units in a long-range network. Furthermore, this rotational superstructure extends throughout the self-assembled monolayer and opens a pathway towards engineering aligned hybrid organic/inorganic vdW heterostructures with 2D layered materials in a precise and controlled way.« less

Cell water balance of white button mushrooms (Agaricus bisporus) during its post-harvest lifetime studied by quantitative magnetic resonance imaging.

PubMed

Donker, H C; Van As, H

1999-04-19

A combination of quantitative water density and T2 MRI and changes therein observed after infiltration with 'invisible' Gd-DTPA solution was used to study cell water balances, cell water potentials and cell integrity. This method was applied to reveal the evolution and mechanism of redistribution of water in harvested mushrooms. Even when mushrooms did not lose water during the storage period, a redistribution of water was observed from stipe to cap and gills. When the storage condition resulted in a net loss of water, the stipe lost more water than the cap. The water density in the gill increased, probably due to development of spores. Deterioration effects (i.e. leakage of cells, decrease in osmotic water potential) were found in the outer stipe. They were not found in the cap, even at prolonged storage at 293 K and R.H.=70%. The changes in osmotic potential were partly accounted for by changes in the mannitol concentration. Changes in membrane permeability were also indicated. Cells in the cap had a constant low membrane (water) permeability. They developed a decreasing osmotic potential (more negative), whereas the osmotic potential in the outer stipe increased, together with the permeability of cells.

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

Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian

The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less

Confined trapped alpha behaviour in TFTR deuterium-tritium plasmas

NASA Astrophysics Data System (ADS)

Medley, S. S.; Budny, R. V.; Duong, H. H.; Fisher, R. K.; Petrov, M. P.; Gorelenkov, N. N.; Redi, M. H.; Roquemore, A. L.; White, R. B.

1998-09-01

Confined trapped alpha energy spectra and differential radial density profiles in TFTR D-T plasmas were obtained with the pellet charge exchange (PCX) diagnostic, which measures high energy (Eα = 0.5-3.5 MeV) trapped alphas (v||/v = -0.048) at a single time slice (Δt approx 1 ms) with a spatial resolution of Δr approx 5 cm. Tritons produced in D-D plasmas and RF driven ion tails (H, 3He or T) were also observed and energetic tritium ion tail measurements are discussed. PCX alpha and triton energy spectra extending up to their birth energies were measured in the core of MHD quiescent discharges where the expected classical slowing down and pitch angle scattering effects are not complicated by stochastic ripple diffusion and sawtooth activity. Both the shape of the measured alpha and triton energy distributions and their density ratios are in good agreement with TRANSP predictions, indicating that the PCX measurements are consistent with classical thermalization of the fusion generated alphas and tritons. From calculations, these results set an upper limit on possible anomalous radial diffusion for trapped alphas of Dα <= 0.01 m2·s-1. Outside the core, where the trapped alphas are influenced by stochastic ripple diffusion effects, the PCX measurements are consistent with the functional dependence of the Goldston-White-Boozer stochastic ripple threshold on the alpha energy and the q profile. In the presence of strong sawtooth activity, the PCX diagnostic observes significant redistribution of the alpha signal radial profile wherein alphas are depleted in the core and redistributed to well outside the q = 1 radius, but apparently not beyond the energy dependent stochastic ripple loss boundary. The helical electric field produced during the sawtooth crash plays an essential role in modelling the sawtooth redistribution data. In sawtooth free discharge scenarios with reversed shear operation, the PCX diagnostic also observes radial profiles of the alpha signal that are significantly broader than those for supershots. ORBIT modelling of reversed shear and monotonic shear discharges is in agreement with the q dependent alpha profiles observed. Redistribution of trapped alpha particles in the presence of core localized toroidal Alfvén eigenmode (TAE) activity was observed and modelling of the PCX measurements based on a synergism involving the α-TAE resonance and the effect of stochastic ripple diffusion is in progress.

Potential-field sounding using Euler's homogeneity equation and Zidarov bubbling

USGS Publications Warehouse

Cordell, Lindrith

1994-01-01

Potential-field (gravity) data are transformed into a physical-property (density) distribution in a lower half-space, constrained solely by assumed upper bounds on physical-property contrast and data error. A two-step process is involved. The data are first transformed to an equivalent set of line (2-D case) or point (3-D case) sources, using Euler's homogeneity equation evaluated iteratively on the largest residual data value. Then, mass is converted to a volume-density product, constrained to an upper density bound, by 'bubbling,' which exploits circular or radial expansion to redistribute density without changing the associated gravity field. The method can be developed for gravity or magnetic data in two or three dimensions. The results can provide a beginning for interpretation of potential-field data where few independent constraints exist, or more likely, can be used to develop models and confirm or extend interpretation of other geophysical data sets.

Probing a dusty magnetized plasma with self-excited dust-density waves

NASA Astrophysics Data System (ADS)

Tadsen, Benjamin; Greiner, Franko; Piel, Alexander

2018-03-01

A cloud of nanodust particles is created in a reactive argon-acetylene plasma. It is then transformed into a dusty magnetized argon plasma. Plasma parameters are obtained with the dust-density wave diagnostic introduced by Tadsen et al. [Phys. Plasmas 22, 113701 (2015), 10.1063/1.4934927]. A change from an open to a cylindrically enclosed nanodust cloud, which was observed earlier, can now be explained by a stronger electric confinement if a vertical magnetic field is present. Using two-dimensional extinction measurements and the inverse Abel transform to determine the dust density, a redistribution of the dust with increasing magnetic induction is found. The dust-density profile changes from being peaked around the central void to being peaked at an outer torus ring resulting in a hollow profile. As the plasma parameters cannot explain this behavior, we propose a rotation of the nanodust cloud in the magnetized plasma as the origin of the modified profile.

Evidence for age-dependent air-space enlargement contributing to loss of lung tissue elastic recoil pressure and increased shear modulus in older age.

PubMed

Subramaniam, K; Kumar, H; Tawhai, M H

2017-07-01

As a normal part of mature aging, lung tissue undergoes microstructural changes such as alveolar air-space enlargement and redistribution of collagen and elastin away from the alveolar duct. The older lung also experiences an associated decrease in elastic recoil pressure and an increase in specific tissue elastic moduli, but how this relates mechanistically to microstructural remodeling is not well-understood. In this study, we use a structure-based mechanics analysis to elucidate the contributions of age-related air-space enlargement and redistribution of elastin and collagen to loss of lung elastic recoil pressure and increase in tissue elastic moduli. Our results show that age-related geometric changes can result in reduction of elastic recoil pressure and increase in shear and bulk moduli, which is consistent with published experimental data. All elastic moduli were sensitive to the distribution of stiffness (representing elastic fiber density) in the alveolar wall, with homogenous stiffness near the duct and through the septae resulting in a more compliant tissue. The preferential distribution of elastic proteins around the alveolar duct in the healthy young adult lung therefore provides for a more elastic tissue. NEW & NOTEWORTHY We use a structure-based mechanics analysis to correlate air-space enlargement and redistribution of elastin and collagen to age-related changes in the mechanical behavior of lung parenchyma. Our study highlights that both the cause (redistribution of elastin and collagen) and the structural effect (alveolar air-space enlargement) contribute to decline in lung tissue elastic recoil with age; these results are consistent with published data and provide a new avenue for understanding the mechanics of the older lung. Copyright © 2017 the American Physiological Society.

The Geospace Plume: Multi-scale Magnetosphere-Ionosphere Dynamics During the 17 March 2015 Great Storm

NASA Astrophysics Data System (ADS)

Erickson, P. J.; Foster, J. C.; Walsh, B.; Wygant, J. R.; Zhang, S.

2015-12-01

A number of studies over the past three decades have developed an increased understanding of the important redistribution of cold plasma from the ionosphere and inner magnetosphere to other elements of the near-Earth geospace system including the cusp, magnetopause, polar cap, and magnetotail. This redistribution process, especially prevalent during strong geomagnetic storm forcing, has been observed using a wide range of techniques encompassing ground-based and space-based imaging, modeling, and in-situ data. The large diversity of characteristics and location of these separate measurements and models has been reflected in a similarly large variety of nomenclature describing various aspects of the process, e.g. the plasmaspheric surge and drainage plume, storm enhanced density, sub-auroral polarization stream mass flow, and others. To emphasize the interconnections among these magnetosphere and ionosphere observations, we introduce the geospace plume as a unifying concept that recognizes cold plasma redistribution as a global coupling phenomenon, linking mid and sub-auroral ionospheric regions with high latitude cusp heavy ion outflow to the magnetopause and into the magnetotail. Cold redistributed plasma of ionospheric origin has many influences on reconnection, wave-particle interactions, and space weather effects. We will illustrate the continuity, morphology, and consequences of the geospace plume using observations from the March 2015 great geomagnetic storm. This interval has excellent coverage of the spatial extent and dynamics of the plume in the ionosphere (IS radar and GPS TEC mapping), plasmasphere boundary layer (Millstone Hill ISR, Van Allen Probes), and the magnetopause (THEMIS). Quantification of associated mass flows during the formation and evolution of plume structures is also possible at multiple space and time locations.

Single-size thermometric measurements on a size distribution of neutral fullerenes.

PubMed

Cauchy, C; Bakker, J M; Huismans, Y; Rouzée, A; Redlich, B; van der Meer, A F G; Bordas, C; Vrakking, M J J; Lépine, F

2013-05-10

We present measurements of the velocity distribution of electrons emitted from mass-selected neutral fullerenes, performed at the intracavity free electron laser FELICE. We make use of mass-specific vibrational resonances in the infrared domain to selectively heat up one out of a distribution of several fullerene species. Efficient energy redistribution leads to decay via thermionic emission. Time-resolved electron kinetic energy distributions measured give information on the decay rate of the selected fullerene. This method is generally applicable to all neutral species that exhibit thermionic emission and provides a unique tool to study the stability of mass-selected neutral clusters and molecules that are only available as part of a size distribution.

Data documentation for the bare soil experiment at the University of Arkansas

NASA Technical Reports Server (NTRS)

Waite, W. P.; Scott, H. D. (Principal Investigator); Hancock, G. D.

1980-01-01

The reflectivities of several controlled moisture test plots were investigated. These test plots were of a similar soil texture which was clay loam and were prepared to give a desired initial soil moisture and density profile. Measurements were conducted on the plots as the soil water redistributed for both long term and diurnal cycles. These measurements included reflectivity, gravimetric and volumetric soil moisture, soil moisture potential, and soil temperature.

Steady nonuniform shallow flow within emergent vegetation

NASA Astrophysics Data System (ADS)

Wang, Wei-Jie; Huai, Wen-Xin; Thompson, Sally; Katul, Gabriel G.

2015-12-01

Surface flow redistribution on flat ground from crusted bare soil to vegetated patches following intense rainfall events elevates plant available water above that provided by rainfall. The significance of this surface water redistribution to sustaining vegetation in arid and semiarid regions is undisputed. What is disputed is the quantity and spatial distribution of the redistributed water. In ecohydrological models, such nonuniform flows are described using the Saint-Venant equation (SVE) subject to a Manning roughness coefficient closure. To explore these assumptions in the most idealized setting, flume experiments were conducted using rigid cylinders representing rigid vegetation with varying density. Flow was induced along the streamwise x direction by adjusting the free water surface height H(x) between the upstream and downstream boundaries mimicking the nonuniformity encountered in nature. In natural settings, such H(x) variations arise due to contrasts in infiltration capacity and ponded depths during storms. The measured H(x) values in the flume were interpreted using the SVE augmented with progressively elaborate approximations to the roughness representation. The simplest approximation employs a friction factor derived from a drag coefficient (Cd) for isolated cylinders in a locally (but not globally) uniform flow and upscaled using the rod density that was varied across experiments. Comparison between measured and modeled H(x) suggested that such a "naive" approach overpredicts H(x). Blockage was then incorporated into the SVE model calculations but resulted in underestimation of H(x). Biases in modeled H(x) suggest that Cd must be varying in x beyond what a local or bulk Reynolds number predicts. Inferred Cd(x) from the flume experiments exhibited a near-parabolic shape most peaked in the densest canopy cases. The outcome of such Cd(x) variations is then summarized in a bulk resistance formulation that may be beneficial to modeling runon-runoff processes on shallow slopes using SVE.

Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c-ZnS

NASA Astrophysics Data System (ADS)

Stoyanova, A.; Hozoi, L.; Fulde, P.; Stoll, H.

2011-05-01

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d “semicore” states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA + U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.74.245213 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave-function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only slightly affected by electron correlations. We find the Zn 3d “semicore” states to lie ~9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.

Microgravity and clinorotation cause redistribution of free calcium in sweet clover columella cells

NASA Technical Reports Server (NTRS)

Hilaire, E.; Paulsen, A. Q.; Brown, C. S.; Guikema, J. A.; Spooner, B. S. (Principal Investigator)

1995-01-01

In higher plants, calcium redistribution is believed to be crucial for the root to respond to a change in the direction of the gravity vector. To test the effects of clinorotation and microgravity on calcium localization in higher plant roots, sweet clover (Melilotus alba L.) seedlings were germinated and grown for two days on a slow rotating clinostat or in microgravity on the US Space Shuttle flight STS-60. Subsequently, the tissue was treated with a fixative containing antimonate (a calcium precipitating agent) during clinorotation or in microgravity and processed for electron microscopy. In root columella cells of clinorotated plants, antimonate precipitates were localized adjacent to the cell wall in a unilateral manner. Columella cells exposed to microgravity were characterized by precipitates mostly located adjacent to the proximal and lateral cell wall. In all treatments some punctate precipitates were associated with vacuoles, amyloplasts, mitochondria, and euchromatin of the nucleus. A quantitative study revealed a decreased number of precipitates associated with the nucleus and the amyloplasts in columella cells exposed to microgravity as compared to ground controls. These data suggest that roots perceive a change in the gravitational field, as produced by clinorotation or space flights, and respond respectively differently by a redistribution of free calcium.

Electrical heating tests of uranium dioxide external fuel configuration at emitter temperature of 1900 K

NASA Technical Reports Server (NTRS)

Diianni, D. C.; Mayer, J. T.

1974-01-01

Testing of two fuel clad specimens for thermionic reactor application is described. The annular UO2 fuel was clad on both sides with tungsten; heat rejection was radially inward. The tests were intended to study inner clad stability, fuel redistribution, and fuel melting problems. The specimens were tested in a vacuum chamber using electron bombardment heating. Fuel structural changes were studied using periodic gammagraphs and posttest metallography. The first specimen test was terminated at 50 hours because of a braze failure. The second specimen was tested for 240 hours when an outer clad leak developed due to a tungsten-water reaction. The fuel developed numerous cracks on cooldown but the inner clad remained dimensionally stable. The fuel cover gas did not impede the rate of fuel redistribution. Posttest examination showed the fuel had not melted during operation.

Site Redistribution, Partial Frozen-in Defect Chemistry, and Electrical Properties of Ba1-x(Zr,Pr)O3-δ.

PubMed

Antunes, Isabel; Mikhalev, Sergey; Mather, Glenn Christopher; Kharton, Vladislav Vadimovich; Figueiras, Fábio Gabriel; Alves, Adriana; Rodrigues, Joana; Correia, Maria Rosário; Frade, Jorge Ribeiro; Fagg, Duncan Paul

2016-09-06

Changes in nominal composition of the perovskite (ABO3) solid solution Ba1-x(Zr,Pr)O3-δ and adjusted firing conditions at very high temperatures were used to induce structural changes involving site redistribution and frozen-in point defects, as revealed by Raman and photoluminescence spectroscopies. Complementary magnetic measurements allowed quantification of the reduced content of Pr. Weak dependence of oxygen stoichiometry with temperature was obtained by coulometric titration at temperatures below 1000 °C, consistent with a somewhat complex partial frozen-in defect chemistry. Electrical conductivity measurements combined with transport number and Seebeck coefficient measurements showed prevailing electronic transport and also indicated trends expected for partial frozen-in conditions. Nominal Ba deficiency and controlled firing at very high temperatures allows adjustment of structure and partial frozen-in defect chemistry, opening the way to engineer relevant properties for high-temperature electrochemical applications.

Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores

DOE PAGES

Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian; ...

2017-06-12

The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less

Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption

NASA Astrophysics Data System (ADS)

Wang, Yu; Li, Xiaoguang; Zheng, Xiao; Yang, Jinlong

2017-10-01

The manipulation of spin states at the molecular scale is of fundamental importance for the development of molecular spintronic devices. One of the feasible approaches for the modification of a molecular spin state is through the adsorption of certain specific atoms or molecules including H, NO, CO, NH3, and O2. In this paper, we demonstrate that the local spin state of an individual iron phthalocyanine (FePc) molecule adsorbed on an Au(111) surface exhibits controllable switching by hydrogen adsorption, as evidenced by using first-principles calculations based on density functional theory. Our theoretical calculations indicate that different numbers of hydrogen adsorbed at the pyridinic N sites of the FePc molecule largely modify the structural and electronic properties of the FePc/Au(111) composite by forming extra N-H bonds. In particular, the adsorption of one or up to three hydrogen atoms induces a redistribution of charge (spin) density within the FePc molecule, and hence a switching to a low spin state (S = 1/2) from an intermediate spin state (S = 1) is achieved, while the adsorption of four hydrogen atoms distorts the molecular conformation by increasing Fe-N bond lengths in FePc and thus breaks the ligand field exerted on the Fe 3d orbitals via stronger hybridization with the substrate, leading to an opposite switching to a high-spin state (S = 2). These findings obtained from the theoretical simulations could be useful for experimental manipulation or design of single-molecule spintronic devices.

Ion cyclotron resonance heating for tungsten control in various JET H-mode scenarios

NASA Astrophysics Data System (ADS)

Goniche, M.; Dumont, R. J.; Bobkov, V.; Buratti, P.; Brezinsek, S.; Challis, C.; Colas, L.; Czarnecka, A.; Drewelow, P.; Fedorczak, N.; Garcia, J.; Giroud, C.; Graham, M.; Graves, J. P.; Hobirk, J.; Jacquet, P.; Lerche, E.; Mantica, P.; Monakhov, I.; Monier-Garbet, P.; Nave, M. F. F.; Noble, C.; Nunes, I.; Pütterich, T.; Rimini, F.; Sertoli, M.; Valisa, M.; Van Eester, D.; Contributors, JET

2017-05-01

Ion cyclotron resonance heating (ICRH) in the hydrogen minority scheme provides central ion heating and acts favorably on the core tungsten transport. Full wave modeling shows that, at medium power level (4 MW), after collisional redistribution, the ratio of power transferred to the ions and the electrons vary little with the minority (hydrogen) concentration n H/n e but the high-Z impurity screening provided by the fast ions temperature increases with the concentration. The power radiated by tungsten in the core of the JET discharges has been analyzed on a large database covering the 2013-2014 campaign. In the baseline scenario with moderate plasma current (I p = 2.5 MA) ICRH modifies efficiently tungsten transport to avoid its accumulation in the plasma centre and, when the ICRH power is increased, the tungsten radiation peaking evolves as predicted by the neo-classical theory. At higher current (3-4 MA), tungsten accumulation can be only avoided with 5 MW of ICRH power with high gas injection rate. For discharges in the hybrid scenario, the strong initial peaking of the density leads to strong tungsten accumulation. When this initial density peaking is slightly reduced, with an ICRH power in excess of 4 MW,very low tungsten concentration in the core (˜10-5) is maintained for 3 s. MHD activity plays a key role in tungsten transport and modulation of the tungsten radiation during a sawtooth cycle is correlated to the fishbone activity triggered by the fast ion pressure gradient.

Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.

PubMed

Sun, Qiming; Chan, Garnet Kin-Lic

2014-09-09

Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.

Compositional redistribution in alloy films under high-voltage electron microscope irradiation

NASA Astrophysics Data System (ADS)

Lam, Nghi Q.; Leaf, O. K.; Minkoff, M.

1983-10-01

The problem of nonequilibrium segregation in alloy films under high-voltage electron microscope (HVEM) irradiation at elevated temperatures is re-examined in the present work, taking into account the damage-rate gradients caused by radial variation in the electron flux. Axial and radial compositional redistributions in model solid solutions, representative of concentrated Ni-Cu, Ni-Al and Ni-Si alloys, were calculated as a function of time, temperature, and film thickness, using a kinetic theory of segregation in binary alloys. The numerical results were achieved by means of a new software package (DISPL2) for solving convection-diffusion-kinetics problems with general orthogonal geometries. It was found that HVEM irradiation-induced segregation in thin films consists of two stages. Initially, due to the proximity of the film surfaces as sinks for point defects, the usual axial segregation (to surfaces) occurs at relatively short irradiation times, and rapidly attains quasi-steady state. Then, radial segregation becomes more and more competitive, gradually affecting the kinetics of axial segregation. At a given temperature, the buildup time to steady state is much longer in the present situation than in the simple case of one-dimensional segregation with uniform defect production. Changes in the alloy composition occur in a much larger zone than the irradiated volume. As a result, the average alloy composition within the irradiated region can differ greatly from that of the unirradiated alloy. The present calculations may be useful in the interpretation of the kinetics of certain HVEM irradiation-induced processes in alloys.

The Role of an Electric Field in the Formation of a Detached Regime in Tokamak Plasma

NASA Astrophysics Data System (ADS)

Senichenkov, I.; Kaveeva, E.; Rozhansky, V.; Sytova, E.; Veselova, I.; Voskoboynikov, S.; Coster, D.

2018-03-01

Modeling of the transition to the detachment of ASDEX Upgrade tokamak plasma with increasing density is performed using the SOLPS-ITER numerical code with a self-consistent account of drifts and currents. Their role in plasma redistribution both in the confinement region and in the scrape-off layer (SOL) is investigated. The mechanism of high field side high-density formation in the SOL in the course of detachment is suggested. In the full detachment regime, when the cold plasma region expands above the X-point and reaches closed magnetic-flux surfaces, plasma perturbation in a confined region may lead to a change in the confinement regime.

Ultrafast photophysics of transition metal complexes.

PubMed

Chergui, Majed

2015-03-17

The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properties that call for a rethinking of fundamental concepts. With the advent of ultrafast spectroscopy over 25 years ago and, more particularly, with improvements in the past 10-15 years, a new area of study was opened that has led to insightful observations of the intramolecular relaxation processes such as internal conversion (IC), intersystem crossing (ISC), and intramolecular vibrational redistribution (IVR). Indeed, ultrafast optical spectroscopic tools, such as fluorescence up-conversion, show that in many cases, intramolecular relaxation processes can be extremely fast and even shorter than time scales of vibrations. In addition, more and more examples are appearing showing that ultrafast ISC rates do not scale with the magnitude of the metal spin-orbit coupling constant, that is, that there is no heavy-atom effect on ultrafast time scales. It appears that the structural dynamics of the system and the density of states play a crucial role therein. While optical spectroscopy delivers an insightful picture of electronic relaxation processes involving valence orbitals, the photophysics of metal complexes involves excitations that may be centered on the metal (called metal-centered or MC) or the ligand (called ligand-centered or LC) or involve a transition from one to the other or vice versa (called MLCT or LMCT). These excitations call for an element-specific probe of the photophysics, which is achieved by X-ray absorption spectroscopy. In this case, transitions from core orbitals to valence orbitals or higher allow probing the electronic structure changes induced by the optical excitation of the valence orbitals, while also delivering information about the geometrical rearrangement of the neighbor atoms around the atom of interest. With the emergence of new instruments such as X-ray free electron lasers (XFELs), it is now possible to perform ultrafast laser pump/X-ray emission probe experiments. In this case, one probes the density of occupied states. These core-level spectroscopies and other emerging ones, such as photoelectron spectroscopy of solutions, are delivering a hitherto unseen degree of detail into the photophysics of metal-based molecular complexes. In this Account, we will give examples of applications of the various methods listed above to address specific photophysical processes.

An experimental investigation of cathode erosion in high current magnetoplasmadynamic arc discharges

NASA Astrophysics Data System (ADS)

Codron, Douglas A.

Since the early to mid 1960's, laboratory studies have demonstrated the unique ability of magnetoplasmadynamic (MPD) thrusters to deliver an exceptionally high level of specific impulse and thrust at large power processing densities. These intrinsic advantages are why MPD thrusters have been identified as a prime candidate for future long duration space missions, including piloted Mars, Mars cargo, lunar cargo, and other missions beyond low Earth orbit (LEO). The large total impulse requirements inherent of the long duration space missions demand the thruster to operate for a significant fraction of the mission burn time while requiring the cathodes to operate at 50 to 10,000 kW for 2,000 to 10,000 hours. The high current levels lead to high operational temperatures and a corresponding steady depletion of the cathode material by evaporation. This mechanism has been identified as the life-limiting component of MPD thrusters. In this research, utilizing subscale geometries, time dependent cathode axial temperature profiles under varying current levels (20 to 60 A) and argon gas mass flow rates (450 to 640 sccm) for both pure and thoriated solid tungsten cathodes were measured by means of both optical pyrometry and charged-coupled (CCD) camera imaging. Thoriated tungsten cathode axial temperature profiles were compared against those of pure tungsten to demonstrate the large temperature reducing effect lowered work function imparts by encouraging increased thermionic electron emission from the cathode surface. Also, Langmuir probing was employed to measure the electron temperature, electron density, and plasma potential near the "active zone" (the surface area of the cathode responsible for approximately 70% of the emitted current) in order to characterize the plasma environment and verify future model predictions. The time changing surface microstructure and elemental composition of the thoriated tungsten cathodes were analyzed using a scanning electron microscope (SEM) in conjunction with energy-dispersive X-ray spectroscopy (EDS). Such studies have provided a qualitative understanding of the typical pathways in which thorium diffuses and how it is normally redistributed along the cathode surface. Lastly, the erosion rates of both pure and thoriated tungsten cathodes were measured after various run times by use of an analytical scale. These measurements have revealed the ability of thoriated tungsten cathodes to run as long as that of pure tungsten but with significantly less material erosion.

Multicomponent density functional theory embedding formulation.

PubMed

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

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

Multicomponent density functional theory embedding formulation

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

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density ismore » separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.« less

Effects of alloying elements on the formation of < c >-component loops in Zr alloy Excel under heavy ion irradiation.

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

Idrees, Yasir; Francis, Elisabeth M.; Yao, Zhongwen

2015-05-14

We report here the microstructural changes occurring in the zirconium alloy Excel (Zr-3.5 wt% Sn-0.8Nb-0.8Mo-0.2Fe) during heavy ion irradiation. In situ irradiation experiments were conducted at reactor operating temperatures on two Zr Excel alloy microstructures with different states of alloying elements, with the states achieved by different solution heat treatments. In the first case, the alloying elements were mostly concentrated in the beta (beta) phase, whereas, in the second case, large Zr-3(Mo,Nb,Fe)(4) secondary phase precipitates (SPPs) were grown in the alpha (alpha) phase by long term aging. The heavy ion induced damage and resultant compositional changes were examined using transmissionmore » electron microscopy (TEM) in combination with scanning transmission electron microscope (STEM)-energy dispersive x-ray spectroscopy (EDS) mapping. Significant differences were seen in microstructural evolution between the two different microstructures that were irradiated under similar conditions. Nucleation and growth of < c >-component loops and their dependence on the alloying elements are a major focus of the current investigation. It was observed that the < c >-component loops nucleate readily at 100, 300, and 400 degrees C after a threshold incubation dose (TID), which varies with irradiation temperature and the state of alloying elements. It was found that the TID for the formation of < c >-component loops increases with decrease in irradiation temperature. Alloying elements that are present in the form of SPPs increase the TID compared to when they are in the beta phase solid solution. Dose and temperature dependence of loop size and density are presented. Radiation induced redistribution and clustering of alloying elements (Sn, Mo, and Fe) have been observed and related to the formation of < c >-component loops. It has been shown that at the higher temperature tests, irradiation induced dissolution of precipitates occurs whereas irradiation induced amorphization occurs at 100 degrees C. Furthermore, dose and temperature seem to be the main factors governing the dissolution of SPPs and redistribution of alloying elements, which in turn controls the nucleation and growth of < c >-component loops. The correlation between the microstructural evolution and microchemistry has been found by EDS and is discussed in detail.« less

Normal and abnormal evolution of argon metastable density in high-density plasmas

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

Seo, B. H.; Kim, J. H., E-mail: jhkim86@kriss.re.kr; You, S. J., E-mail: sjyou@cnu.ac.kr

2015-05-15

A controversial problem on the evolution of Ar metastable density as a function of electron density (increasing trend versus decreasing trend) was resolved by discovering the anomalous evolution of the argon metastable density with increasing electron density (discharge power), including both trends of the metastable density [Daltrini et al., Appl. Phys. Lett. 92, 061504 (2008)]. Later, by virtue of an adequate physical explanation based on a simple global model, both evolutions of the metastable density were comprehensively understood as part of the abnormal evolution occurring at low- and high-density regimes, respectively, and thus the physics behind the metastable evolution hasmore » seemed to be clearly disclosed. In this study, however, a remarkable result for the metastable density behavior with increasing electron density was observed: even in the same electron density regime, there are both normal and abnormal evolutions of metastable-state density with electron density depending on the measurement position: The metastable density increases with increasing electron density at a position far from the inductively coupled plasma antenna but decreases at a position close to the antenna. The effect of electron temperature, which is spatially nonuniform in the plasma, on the electron population and depopulation processes of Argon metastable atoms with increasing electron density is a clue to understanding the results. The calculated results of the global model, including multistep ionization for the argon metastable state and measured electron temperature, are in a good agreement with the experimental results.« less

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

Orlenko, E. V., E-mail: eorlenko@mail.ru; Evstafev, A. V.; Orlenko, F. E.

A formalism of exchange perturbation theory (EPT) is developed for the case of interactions that explicitly depend on time. Corrections to the wave function obtained in any order of perturbation theory and represented in an invariant form include exchange contributions due to intercenter electron permutations in complex multicenter systems. For collisions of atomic systems with an arbitrary type of interaction, general expressions are obtained for the transfer (T) and scattering (S) matrices in which intercenter electron permutations between overlapping nonorthogonal states belonging to different centers (atoms) are consistently taken into account. The problem of collision of alpha particles with lithiummore » atoms accompanied by the redistribution of electrons between centers is considered. The differential and total charge-exchange cross sections of lithium are calculated.« less

Interaction of Humic Acids with Organic Toxicants

NASA Astrophysics Data System (ADS)

Tchaikovskaya, O. N.; Yudina, N. V.; Maltseva, E. V.; Nechaev, L. V.; Svetlichnyi, V. A.

2016-08-01

Interaction of humic acids with polyaromatic hydrocarbons (PAH) (naphthalene and anthracene) and triazole series fungicides (cyproconazole (CC) and tebuconazole (TC)) is investigated by the method of fluorescence quenching depending on the concentration of substances in solutions and their structural features. Humic acids were modified by mechanochemical activation in a planetary mill. The complex character of intermolecular interactions between PAH and fungicides with humic acids, including donor-acceptor and hydrophobic binding, is established. Thermodynamically stable conformations of biocide molecules were estimated using ChemOffice CS Chem3D 8.0 by methods of molecular mechanics (MM2) and molecular dynamics. Biocide molecules with pH 7 are in energetically favorable position when the benzene and triazole rings are almost parallel to each other. After acidification of solutions to pH 4.5, the CC molecule retains the geometry for which donor-acceptor interactions are possible: the benzene ring in the molecule represents the electron donor, and triazole is the acceptor. In this case, the electron density in CC is redistributed easier, which is explained by a smaller number of carbon atoms between the triazole and benzene rings, unlike TC. As a result, the TC triazole ring is protonated to a greater degree, acquiring a positive charge, and enters into donoracceptor interactions with humic acid (HA) samples. The above-indicated bond types allow HA to participate actively in sorption processes and to provide their interaction with biocides and PAH and hence, to act as detoxifying agents for recultivation of the polluted environment.

External electric field driving the ultra-low thermal conductivity of silicene.

PubMed

Qin, Guangzhao; Qin, Zhenzhen; Yue, Sheng-Ying; Yan, Qing-Bo; Hu, Ming

2017-06-01

The manipulation of thermal transport is in increasing demand as heat transfer plays a critical role in a wide range of practical applications, such as efficient heat dissipation in nanoelectronics and heat conduction hindering in solid-state thermoelectrics. It is well established that the thermal transport in semiconductors and insulators (phonons) can be effectively modulated by structure engineering or materials processing. However, almost all the existing approaches involve altering the original atomic structure of materials, which would be hindered due to either irreversible structure change or limited tunability of thermal conductivity. Motivated by the inherent relationship between phonon behavior and interatomic electrostatic interaction, we comprehensively investigate the effect of external electric field, a widely used gating technique in modern electronics, on the lattice thermal conductivity (κ). Taking two-dimensional silicon (silicene) as a model, we demonstrate that by applying an electric field (E z = 0.5 V Å -1 ) the κ of silicene can be reduced to a record low value of 0.091 W m -1 K -1 , which is more than two orders of magnitude lower than that without an electric field (19.21 W m -1 K -1 ) and is even comparable to that of the best thermal insulation materials. Fundamental insights are gained from observing the electronic structures. With an electric field applied, due to the screened potential resulting from the redistributed charge density, the interactions between silicon atoms are renormalized, leading to phonon renormalization and the modulation of phonon anharmonicity through electron-phonon coupling. Our study paves the way for robustly tuning phonon transport in materials without altering the atomic structure, and would have significant impact on emerging applications, such as thermal management, nanoelectronics and thermoelectrics.

Reactive Brazing of Carbon-Carbon Composites to Titanium

NASA Technical Reports Server (NTRS)

Shpargel, Tarah; Singh, M.; Morscher, Gregory; Asthana, Rajiv

2004-01-01

The Ti-metal/C-C composite joints were formed by reactive brazing with three commercial brazes, namely, Cu-ABA, TiCuNi, and TiCuSil. The joint microstructures were examined using optical microscopy, and scanning electron microscopy (SEM) coupled with energy dispersive spectrometry (EDS). The results of the microstructure analysis indicate solute redistribution across the joint and possible metallurgical bond formation via interdiffusion, which led to good wetting and spreading.

Contribution of Methyl Substituent on the Conductivity Properties and Behaviour of CMC-Alkoxy Thiourea Polymer Electrolyte

DTIC Science & Technology

2014-12-15

article may be used for research, teaching, and private study purposes. Any substantial or systematic reproduction, redistribution, reselling, loan...This study reported the synthetic, characterization and theoretical evaluation of molecular wire candidate bearing alkoxy thiourea derivative... studies . Therefore, this type of A-ArC(O)NHC(S)NHAr-D molecular framework has opened wide possibilities to be applied in many micro-electronic

Active Metal Brazing of Carbon-Carbon Composites to Titanium

NASA Technical Reports Server (NTRS)

Singh, M.; Shpargel, T. P.; Morscher, G.; Asthana, R.

2004-01-01

The Ti-metal/C-C composite joints were formed by reactive brazing with three commercial brazes, namely, Cu-ABA, TiCuNi, and TiCuSil. The joint microstructures were examined using optical microscopy, and scanning electron microscopy (SEM) coupled with energy dispersive spectrometry (EDS). The results of the microstructure analysis indicate solute redistribution across the joint which led to good wetting, spreading, and metallurgical bond formation via interdiffusion.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.

PubMed

Hassan, Sergio A

2012-08-21

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

NASA Astrophysics Data System (ADS)

Hassan, Sergio A.

2012-08-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

PubMed Central

Hassan, Sergio A.

2012-01-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response. PMID:22920098

Emission mechanisms in stabilized iron-passivated porous silicon: Temperature and laser power dependences

NASA Astrophysics Data System (ADS)

Rahmani, M.; Moadhen, A.; Mabrouk Kamkoum, A.; Zaïbi, M.-A.; Chtourou, R.; Haji, L.; Oueslati, M.

2012-02-01

Photoluminescence (PL) measurements of porous silicon (PS) and iron-porous silicon nanocomposites (PS/Fe) with stable optical properties versus temperature and laser power density have been investigated. The presence of iron in PS matrix is confirmed by Raman spectroscopy. The PL intensity of PS and PS/Fe increases at low temperature, the evolution of integrated PL intensity follows the modified Arrhenius model. The incorporation of iron in PS matrix reduces the activation energy traducing the existence of shallow levels related to iron atoms. Also, the temperature dependence of the porous silicon PL peak position follows a linear evolution at high temperature and a quadratic one at low temperature. Such evolution is due to the thermal carriers' redistribution and an energy transfer. Similarly, we have compared the laser power dependence of the PL in PS and PS/Fe layers. The results prove that the recombination process in PS is realised through the lower energy traps localised in the electronic gap. However, the observed emission in PS/Fe is essentially due to direct transitions. So, we can conclude that the presence of iron in PS matrix induces a strong modification of the PL mechanisms.

Evolutionary pulsational mode dynamics in nonthermal turbulent viscous astrofluids

NASA Astrophysics Data System (ADS)

Karmakar, Pralay Kumar; Dutta, Pranamika

2017-11-01

The pulsational mode of gravitational collapse in a partially ionized self-gravitating inhomogeneous viscous nonthermal nonextensive astrofluid in the presence of turbulence pressure is illustratively analyzed. The constitutive thermal species, lighter electrons and ions, are thermostatistically treated with the nonthermal κ-distribution laws. The inertial species, such as identical heavier neutral and charged dust microspheres, are modelled in the turbulent fluid framework. All the possible linear processes responsible for dust-dust collisions are accounted. The Larson logatropic equations of state relating the dust thermal (linear) and turbulence (nonlinear) pressures with dust densities are included. A regular linear normal perturbation analysis (local) over the complex astrocloud ensues in a generalized quartic dispersion relation with unique nature of plasma-dependent multi-parametric coefficients. A numerical standpoint is provided to showcase the basic mode features in a judicious astronomical paradigm. It is shown that both the kinematic viscosity of the dust fluids and nonthermality parameter (kappa, the power-law tail index) of the thermal species act as stabilizing (damping) agent against the gravity; and so forth. The underlying evolutionary microphysics is explored. The significance of redistributing astrofluid material via waveinduced accretion in dynamic nonhomologic structureless cloud collapse leading to hierarchical astrostructure formation is actualized.

Estimation of the basicity of the donor strength of terminal groups in cationic polymethine dyes

NASA Astrophysics Data System (ADS)

Kachkovsky, Alexey; Obernikhina, Nataliya; Prostota, Yaroslav; Naumenko, Antonina; Melnyk, Dmitriy; Yashchuk, Valeriy

2018-02-01

The well-known conception of the basicity of the terminal groups in the cationic polymethine dyes showing their donor properties is examined (considered) in detail. The various approachs are proposed to quantitative quantum-chemical estimation of a donor strength of the terminal groups in cationic polymethine dyes: shift of the frontier levels upon introducing terminal residues in comparison with unsybstituted polymethine cation; transferring of the electron density from the terminal groups to the polymethine chain and hence manifested itself as a redistribution of total positive charge between molecular fragments; changes of the charge alternation at carbon atoms along the chain. All approach correlate between them and agree with the concept of the basicity as a capability of terminal heterocycles to show its donor properties in the polymethine dyes. The results of the fulfilled calculations of numerous examples are presented; the proposed parameters point correctly the tendency in the change donor strength upon varying of the chemical constitution: the dimension of cycle, introducing of various heteroatoms, linear or angular annelating by benzene ring; as well as direct to take into consideration the existence of local levels.

Tuning the energy gap of bilayer α-graphyne by applying strain and electric field

NASA Astrophysics Data System (ADS)

Yang, Hang; Wu, Wen-Zhi; Jin, Yu; Wan-Lin, Guo

2016-02-01

Our density functional theory calculations show that the energy gap of bilayer α-graphyne can be modulated by a vertically applied electric field and interlayer strain. Like bilayer graphene, the bilayer α-graphyne has electronic properties that are hardly changed under purely mechanical strain, while an external electric field can open the gap up to 120 meV. It is of special interest that compressive strain can further enlarge the field induced gap up to 160 meV, while tensile strain reduces the gap. We attribute the gap variation to the novel interlayer charge redistribution between bilayer α-graphynes. These findings shed light on the modulation of Dirac cone structures and potential applications of graphyne in mechanical-electric devices. Project supported by the National Key Basic Research Program of China (Grant Nos. 2013CB932604 and 2012CB933403), the National Natural Science Foundation of China (Grant Nos. 51472117 and 51535005), the Research Fund of State Key Laboratory of Mechanics and Control of Mechanical Structures, China (Grant No. 0414K01), the Nanjing University of Aeronautics and Astronautics (NUAA) Fundamental Research Funds, China (Grant No. NP2015203), and the Priority Academic Program Development of Jiangsu Higher Education Institutions.

Superconductivity and spin excitations in orbitally ordered FeSe

NASA Astrophysics Data System (ADS)

Kreisel, Andreas; Mukherjee, Shantanu; Hirschfeld, P. J.; Andersen, B. M.

We provide a band-structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on the Fe-based superconductor FeSe, including a mean-field like orbital ordering in the dxz /dyz channel, and show that this model also accounts for the temperature dependence of the measured Knight shift and the spin-relaxation rate. An RPA calculation of the dynamical spin susceptibility yields spin excitations which are peaked at wave vector (π , 0) in the 1-Fe Brillouin zone, with a broad maximum at energies of order a few meV. Furthermore, the superconducting gap structure obtained from spin fluctuation theory exhibits nodes on the electron pockets, consistent with the 'V'-shaped density of states measured by tunneling spectroscopy on this material. The redistribution of spectral weight in the superconducting state creates a (π , 0) ''neutron resonance'' as seen in recent experiments. Comparing to various experimental results, we give predictions for further studies A.K. and B.M.A. acknowledge financial support from a Lundbeckfond fellowship (Grant No. A9318). P.J.H. was partially supported by the Department of Energy under Grant No. DE-FG02-05ER46236.

Textural and chemical evolution of pyroxene during hydration and deformation: A consequence of retrograde metamorphism

NASA Astrophysics Data System (ADS)

Centrella, Stephen; Putnis, Andrew; Lanari, Pierre; Austrheim, Håkon

2018-01-01

Centimetre-sized grains of Al-rich clinopyroxene within the granulitic anorthosites of the Bergen Arcs, W-Norway undergo deformation by faults and micro-shear zones (kinks) along which fluid has been introduced. The clinopyroxene (11 wt% Al2O3) reacts to the deformation and hydration in two different ways: reaction to garnet (Alm41Prp32Grs21) plus a less aluminous pyroxene (3 wt% Al2O3) along kinks and the replacement of the Al-rich clinopyroxene by chlorite along cleavage planes. These reactions only take place in the hydrated part of a hand specimen that is separated from dry, unreacted granulite by a sharp interface that defines the limit of hydration. We use electron probe microanalysis (EPMA) and X-Ray mapping together with electron backscatter diffraction (EBSD) mapping to investigate the spatial and possible temporal relationships between these two parageneses. Gresens' analysis (Gresens, 1967) has been used to determine the mass balance and the local volume changes associated with the two reactions. The reaction to garnet + low-Al clinopyroxene induces a loss in volume of the solid phases whereas the chlorite formation gains volume. Strain variations result in local variation in undulose extinction in the parent clinopyroxene. EBSD results suggest that the density-increasing reaction to garnet + low-Al clinopyroxene takes place where the strain is highest whereas the density-decreasing reaction to chlorite forms away from shear zones where EBSD shows no significant strain. Modelling of phase equilibria suggest that the thermodynamic pressure of the assemblage within the shear zones is > 6 kbar higher than the pressure conditions for the whole rock for the same range of temperature ( 650 °C). This result suggests that the stress redistribution within a rock may play a role in determining the reactions that take place during retrograde metamorphism.

Intramolecular Vibrational Energy Redistribution (ivr) in Selected S_{1} Levels above 1000 cm^{-1} in Para-Fluorotoluene

NASA Astrophysics Data System (ADS)

Whalley, Laura E.; Gardner, Adrian M.; Tuttle, William Duncan; Davies, Julia A.; Reid, Katharine L.; Wright, Timothy G.

2017-06-01

With increasing vibrational wavenumber, the density of states of a molecule is expected to rise dramatically, especially so when low wavenumber torsions (internal rotations) are present, as in the case of para-fluorotoluene (pFT). This in turn is expected to lead to more opportunities for coupling between vibrational modes, which is the driving force for intramolecular vibrational energy redistribution (IVR). Previous studies at higher energies have focussed on the two close lying vibrational levels at 1200 cm^{-1} in the S_{1} electronic state of pFT which were assigned to two zero-order bright states (ZOBSs), whose characters predominantly involve C-CH_{3} and C-F stretching modes. A surprising result of these studies was that the photoelectron spectra showed evidence that IVR is more extensive following excitation of the C-F mode than it is following excitation of the C-CH_{3} mode, despite these levels being separated by only 35 cm^{-1}. This observation provides evidence that the IVR dynamics are mode-specific, which in turn may be a consequence of the IVR route being dependent on couplings to nearby states that are only available to the C-F mode. In this work, in order to further investigate this behaviour, we have employed resonance-enhanced multiphoton ionisation (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy to probe S_{1} levels above 1000 cm^{-1} in pFT. Such ZEKE spectra have been recorded via a number of S_{1} intermediate levels allowing the character and coupling between vibrations to be unravelled; the consequence of this coupling will be discussed with a view to understanding any IVR dynamics seen. C. J. Hammond, V. L. Ayles, D. E. Bergeron, K. L. Reid and T. G. Wright, J. Chem. Phys., 125, 124308 (2006) J. A. Davies, A. M. Green, A. M. Gardner, C. D. Withers, T. G. Wright and K. L. Reid, Phys. Chem. Chem. Phys., 16, 430 (2014)

Acute hypertension provokes acute trafficking of distal tubule Na-Cl cotransporter (NCC) to subapical cytoplasmic vesicles.

PubMed

Lee, Donna H; Riquier, Anne D M; Yang, Li E; Leong, Patrick K K; Maunsbach, Arvid B; McDonough, Alicia A

2009-04-01

When blood pressure (BP) is elevated above baseline, a pressure natriuresis-diuresis response ensues, critical to volume and BP homeostasis. Distal convoluted tubule Na(+)-Cl(-) cotransporter (NCC) is regulated by trafficking between the apical plasma membrane (APM) and subapical cytoplasmic vesicles (SCV). We aimed to determine whether NCC trafficking contributes to pressure diuresis by decreasing APM NCC or compensates for increased volume flow to the DCT by increasing APM NCC. BP was raised 50 mmHg (high BP) in rats by arterial constriction for 5 or 20-30 min, provoking a 10-fold diuresis at both times. Kidneys were excised, and NCC subcellular distribution was analyzed by 1) sorbitol density gradient fractionation and immunoblotting and 2) immunoelectron microscopy (immuno-EM). NCC distribution did not change after 5-min high BP. After 20-30 min of high BP, 20% of NCC redistributed from low-density, APM-enriched fractions to higher density, endosome-enriched fractions, and, by quantitative immuno-EM, pool size of APM NCC decreased 14% and SCV pool size increased. Because of the time lag of the response, we tested the hypothesis that internalization of NCC was secondary to the decrease in ANG II that accompanies high BP. Clamping ANG II at a nonpressor level by coinfusion of captopril (12 microg/min) and ANG II (20 ng.kg(-1).min(-1)) during 30-min high BP reduced diuresis to eightfold and prevented redistribution of NCC from APM- to SCV-enriched fractions. We conclude that DCT NCC may participate in pressure natriuresis-diuresis by retraction out of apical plasma membranes and that the retraction is, at least in part, driven by the fall in ANG II that accompanies acute hypertension.

Effects of ACE inhibition and ANG II stimulation on renal Na-Cl cotransporter distribution, phosphorylation, and membrane complex properties

PubMed Central

Lee, Donna H.; Maunsbach, Arvid B.; Riquier-Brison, Anne D.; Nguyen, Mien T. X.; Fenton, Robert A.; Bachmann, Sebastian; Yu, Alan S.

2013-01-01

The renal distal tubule Na-Cl cotransporter (NCC) reabsorbs <10% of the filtered Na+ but is a key control point for blood pressure regulation by angiotensin II (ANG II), angiotensin-converting enzyme inhibitors (ACEI), and thiazide diuretics. This study aimed to determine whether NCC phosphorylation (NCCp) was regulated by acute (20–30 min) treatment with the ACEI captopril (12 μg/min × 20 min) or by a sub-pressor dose of ANG II (20 ng·kg−1·min−1) in Inactin-anesthetized rats. By immuno-EM, NCCp was detected exclusively in or adjacent to apical plama membranes (APM) in controls and after ACEI or ANG II treatment, while NCC total was detected in both APM and subapical cytoplasmic vesicles (SCV) in all conditions. In renal homogenates, neither ACEI nor ANG II treatment altered NCCp abundance, assayed by immunoblot. However, by density gradient fractionation we identified a pool of low-density APM in which NCCp decreased 50% in response to captopril and was restored during ANG II infusion, and another pool of higher-density APM that responded reciprocally, indicative of regulated redistribution between two APM pools. In both pools, NCCp was preferentially localized to Triton-soluble membranes. Blue Native gel electrophoresis established that APM NCCp localized to ∼700 kDa complexes (containing γ-adducin) while unphosphorylated NCC in intracellular membranes primarily localized to ∼400 kDa complexes: there was no evidence for native monomeric or dimeric NCC or NCCp. In summary, this study demonstrates that phosphorylated NCC, localized to multimeric complexes in the APM, redistributes in a regulated manner within the APM in response to ACEI and ANG II. PMID:23114965

Distribution and Kinetics of Lipoprotein-Bound Lipoteichoic Acid

PubMed Central

Levels, Johannes H. M.; Abraham, Philip R.; van Barreveld, Erik P.; Meijers, Joost C. M.; van Deventer, Sander J. H.

2003-01-01

Lipoteichoic acid (LTA), a major cell wall component of gram-positive bacteria, is an amphipathic anionic glycolipid with structural similarities to lipopolysaccharide (LPS) from gram-negative bacteria. LTA has been implicated as one of the primary immunostimulatory components that may trigger the systemic inflammatory response syndrome. Plasma lipoproteins have been shown to sequester LPS, which results in attenuation of the host response to infection, but little is known about the LTA binding characteristics of plasma lipid particles. In this study, we have examined the LTA binding capacities and association kinetics of the major lipoprotein classes under simulated physiological conditions in human whole blood (ex vivo) by using biologically active, fluorescently labeled LTA and high-performance gel permeation chromatography. The average distribution of an LTA preparation from Staphylococcus aureus in whole blood from 10 human volunteers revealed that >95% of the LTA was associated with total plasma lipoproteins in the following proportions: high-density lipoprotein (HDL), 68% ± 10%; low-density lipoprotein (LDL), 28% ± 8%; and very low density lipoprotein (VLDL), 4% ± 5%. The saturation capacity of lipoproteins for LTA was in excess of 150 μg/ml. The LTA distribution was temperature dependent, with an optimal binding between 22 and 37°C. The binding of LTA by lipoproteins was essentially complete within 10 min and was followed by a subsequent redistribution from HDL and VLDL to LDL. We conclude that HDL has the highest binding capacity for LTA and propose that the loading and redistribution of LTA among plasma lipoproteins is a specific process that closely resembles that previously described for LPS (J. H. M. Levels, P. R. Abraham, A. van den Ende, and S. J. H. van Deventer, Infect. Immun. 68:2821-2828, 2001). PMID:12761109

Electron temperatures within magnetic clouds between 2 and 4 AU: Voyager 2 observations

NASA Astrophysics Data System (ADS)

Sittler, E. C.; Burlaga, L. F.

1998-08-01

We have performed an analysis of Voyager 2 plasma electron observations within magnetic clouds between 2 and 4 AU identified by Burlaga and Behannon [1982]. The analysis has been confined to three of the magnetic clouds identified by Burlaga and Behannon that had high-quality data. The general properties of the plasma electrons within a magnetic cloud are that (1) the moment electron temperature anticorrelates with the electron density within the cloud, (2) the ratio Te/Tp tends to be >1, and (3) on average, Te/Tp~7.0. All three results are consistent with previous electron observations within magnetic clouds. Detailed analyses of the core and halo populations within the magnetic clouds show no evidence of either an anticorrelation between the core temperature TC and the electron density Ne or an anticorrelation between the halo temperature TH and the electron density. Within the magnetic clouds the halo component can contribute more than 50% of the electron pressure. The anticorrelation of Te relative to Ne can be traced to the density of the halo component relative to the density of the core component. The core electrons dominate the electron density. When the density goes up, the halo electrons contribute less to the electron pressure, so we get a lower Te. When the electron density goes down, the halo electrons contribute more to the electron pressure, and Te goes up. We find a relation between the electron pressure and density of the form Pe=αNeγ with γ~0.5.

Partitioning of organic carbon among density fractions in surface sediments of Fiordland, New Zealand

NASA Astrophysics Data System (ADS)

Cui, Xingqian; Bianchi, Thomas S.; Hutchings, Jack A.; Savage, Candida; Curtis, Jason H.

2016-03-01

Transport of particles plays a major role in redistributing organic carbon (OC) along coastal regions. In particular, the global importance of fjords as sites of carbon burial has recently been shown to be even more important than previously thought. In this study, we used six surface sediments from Fiordland, New Zealand, to investigate the transport of particles and OC based on density fractionation. Bulk, biomarker, and principle component analysis were applied to density fractions with ranges of <1.6, 1.6-2.0, 2.0-2.5, and >2.5 g cm-3. Our results found various patterns of OC partitioning at different locations along fjords, likely due to selective transport of higher density but smaller size particles along fjord head-to-mouth transects. We also found preferential leaching of certain biomarkers (e.g., lignin) over others (e.g., fatty acids) during the density fractionation procedure, which altered lignin-based degradation indices. Finally, our results indicated various patterns of OC partitioning on density fractions among different coastal systems. We further propose that a combination of particle size-density fractionation is needed to better understand transport and distribution of particles and OC.

Double photoionization of the Be isoelectronic sequence

NASA Astrophysics Data System (ADS)

Barmaki, S.; Albert, M. A.; Belliveau, J.; Laulan, S.

2018-05-01

We investigate the double photoionization (DPI) process along the Be isoelectronic sequence (Be‑Ne6+) by solving the time-dependent Schrödinger equation with a spectral method of configuration interaction type. The results that we obtain of the DPI cross sections are in a good agreement with other reported data. We also present the first results of double-to-single photoionization cross sections ratios for Be-like ions in support of possible photofragmentation experiments with x-ray free electron lasers. Finally, we probe the mutual interaction of the valence electrons at different photon energies and examine the subsequent redistribution of the excess photon energy among them.

Atom probe tomography of lithium-doped network glasses.

PubMed

Greiwe, Gerd-Hendrik; Balogh, Zoltan; Schmitz, Guido

2014-06-01

Li-doped silicate and borate glasses are electronically insulating, but provide considerable ionic conductivity. Under measurement conditions of laser-assisted atom probe tomography, mobile Li ions are redistributed in response to high electric fields. In consequence, the direct interpretation of measured composition profiles is prevented. It is demonstrated that composition profiles are nevertheless well understood by a complex model taking into account the electronic structure of dielectric materials, ionic mobility and field screening. Quantitative data on band bending and field penetration during measurement are derived which are important in understanding laser-assisted atom probe tomography of dielectric materials. Copyright © 2014 Elsevier B.V. All rights reserved.

Fingerprint-Based Structure Retrieval Using Electron Density

PubMed Central

Yin, Shuangye; Dokholyan, Nikolay V.

2010-01-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. PMID:21287628

Fingerprint-based structure retrieval using electron density.

PubMed

Yin, Shuangye; Dokholyan, Nikolay V

2011-03-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

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

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

Ruiz Ruiz, J.; White, A. E.; Ren, Y.

2015-12-15

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

Electron energy distributions measured during electron beam/plasma interactions. [in E region

NASA Technical Reports Server (NTRS)

Jost, R. J.; Anderson, H. R.; Mcgarity, J. O.

1980-01-01

In the large vacuum facility at the NASA-Johnson Space Center an electron beam was projected 20 m parallel to B from a gun with variable accelerating potential (1.0 to 2.5 kV) to an aluminum target. The ionospheric neutral pressure and field were approximated. Beam electron energy distributions were measured directly using an electrostatic deflection analyzer and indirectly with a detector that responded to the X-rays produced by electron impact on the target. At low currents the distribution is sharply peaked at the acceleration potential. At high currents a beam plasma discharge occurs and electrons are redistributed in energy so that the former energy peak broadens to 10-15 percent FWHM with a strongly enhanced low energy tail. At the 10% of maximum point the energy spectrum ranges from less than 1/2 to 1.2 times the gun energy. The effect is qualitatively the same at all pitch angles and locations sampled.

Trends in stomatal density and 13C/12C ratios of Pinus flexilis needles during last glacial-interglacial cycle

USGS Publications Warehouse

Van De Water, Peter K.; Leavitt, Steven W.; Betancourt, J.L.

1994-01-01

Measurements of stomatal density and ?? 13C of limber pine (Pinus flexilis) needles (leaves) preserved in pack rat middens from the Great Basin reveal shifts in plant physiology and leaf morphology during the last 30,000 years. Sites were selected so as to offset glacial to Holocene climatic differences and thus to isolate the effects of changing atmospheric CO2 levels. Stomatal density decreased ~17 percent and ?? 13C decreased ~1.5 per mil during deglaciation from 15,000 to 12,000 years ago, concomitant with a 30 percent increase in atmospheric CO2. Water-use efficiency increased ~15 percent during deglaciation, if temperature and humidity were held constant and the proxy values for CO2 and ?? 13C of past atmospheres are accurate. The ??13C variations may help constrain hypotheses about the redistribution of carbon between the atmosphere and biosphere during the last glacial-interglacial cycle.

Improved block copolymer domain dispersity on chemical patterns via homopolymer-blending and molecular transfer printing

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

Liu, Guoliang; Nealey, Paul F.

Herein we have investigated the domain width distributions of block copolymers and their ternary blends after directed assembly on chemically patterned surfaces with and without density multiplication. On chemical patterns with density multiplication, the width of the interpolated block copolymer domains was bimodal. Once blended with the corresponding homopolymers, the block copolymers exhibited unimodal distributions of domain width due to the redistribution of homopolymers in the block copolymer domains. When the block copolymers were blended with hydroxyl-terminated homopolymers, the homopolymers with functional end-groups healed the chemical patterns and facilitated the formation of nanostructures with further improved domain width distributions. Lastly,more » it is demonstrated that the block copolymers achieved the most improved domain width distributions when directed to assemble without density multiplication on one-to-one chemical patterns generated by molecular transfer printing.« less

Hybrid Antibody-Induced Topographical Redistribution of Surface Immunoglobulins, Alloantigens, and Concanavalin A Receptors on Mouse Lymphoid Cells

PubMed Central

Stackpole, Christopher W.; De Milio, Lawrence T.; Hämmerling, Ulrich; Jacobson, Janet B.; Lardis, Michael P.

1974-01-01

Redistribution of surface immunoglobulins, H-2b, Thy-1.2, and TL.1,2,3 alloantigens, and concanavalin A receptors on mouse lymphoid cells induced by hybrid rabbit F(ab′)2 antibody (anti-mouse immunoglobulin/anti-visual marker or anti-concanavalin A/anti-visual marker) was studied by immunofluorescence. When used directly to label surface immunoglobulin, and indirectly to label alloantigens and concanavalin A receptors, hybrid antibodies induced similar displacement of all surface components from a uniform distribution into “patches” and “caps” at 37°. One hybrid antibody preparation, antimouse immunoglobulin/anti-ferritin, contained negligible amounts of bivalent anti-mouse immunoglobulin antibody, and was therefore “monovalent” for the antimouse immunoglobulin specificity. This observation suggests that factors other than multivalent crosslinking are responsible for hybrid antibody-induced redistribution of cell-surface components. Cap formation induced by hybrid antibody was enhanced markedly by attachment of the visual marker, either ferritin or southern bean mosaic virus, at 37°. At -5°, hybrid antibody does not displace uniformly distributed H-2b alloantigen-alloantibody complexes, but patches of label develop when ferritin attaches to the hybrid antibody. These results explain the patchy distribution of cell-surface components, which is a temperature-independent characteristic of labeling with hybrid antibodies and visual markers for electron microscopy. Images PMID:4595577

Electronic structure imperfections and chemical bonding at graphene interfaces

NASA Astrophysics Data System (ADS)

Schultz, Brian Joseph

The manifestation of novel phenomena upon scaling to finite size has inspired a paradigm shift in materials science that takes advantage of the distinctive electrical and physical properties of nanomaterials. Remarkably, the simple honeycomb arrangement of carbon atoms in a single atomic layer has become renowned for exhibiting never-before-seen electronic and physical phenomena. This archetypal 2-dimensional nanomaterial is known as graphene, a single layer of graphite. Early reports in the 1950's eluded to graphene-like nanostructures that were evidenced from exfoliation of oxidized graphite followed by chemical reduction, absorbed carbon on transition metals, and thermal decomposition of SiC. Furthermore, the earliest tight binding approximation calculations in the 1950's held clues that a single-layer of graphite would behave drastically different than bulk graphite. Not until 2004, when Giem and Novoselov first synthesized graphene by mechanical exfoliation from highly-oriented pyrolytic graphite did the field of graphene-based research bloom within the scientific community. Since 2004, the availability and relatively straight forward synthesis of single-layer graphene (SLG) enabled the observation of remarkable phenomena including: massless Dirac fermions, extremely high mobilities of its charge carriers, room temperature half-integer quantum Hall effect, the Rashba effect, and the potential for ballistic conduction over macroscopic distances. These enticing electronic properties produce the drive to study graphene for use in truly nanoscale electrical interconnects, integrated circuits, transparent conducting electrodes, ultra-high frequency transistors, and spintronic devices, just to name a few. Yet, for almost all real world applications graphene will need to be interfaced with other materials, metals, dielectrics, organics, or any combination thereof that in turn are constituted from various inorganic and organic components. Interfacing graphene, a nanomaterial with lateral dimensions in the hundreds of microns if not larger, with a corresponding atomic vertical thickness poses significant difficulties. Graphene's unique structure is dominated by surface area or potentially hybridized interfaces; consequently, the true realization of this remarkable nanomaterial in device constructs relies on engineering graphene interfaces at the surface in order to controllably mold the electronic structure. Near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy and the transmission mode analogue scanning transmission X-ray microscopy (STXM) are particularly useful tools to study the unoccupied states of graphene and graphene interfaces. In addition, polarized NEXAFS and STXM studies provide information on surface orientation, bond sterics, and the extent of substrate alignment before and after interfacial hybridization. The work presented in this dissertation is fundamentally informed by NEXAFS and STXM measurements on graphene/metal, graphene/dielectric, and graphene/organic interfaces. We start with a general review of the electronic structure of freestanding graphene and graphene interfaces in Chapter 1. In Chapter 2, we investigate freestanding single-layer graphene via STXM and NEXAFS demonstrating that electronic structure heterogeneities from synthesis and processing are ubiquitous in 2-dimensional graphene. We show the mapping of discrete charge transfer regions as a result of doped impurities that decorate the surfaces of graphene and that transfer processing imparts local electronic corrugations or ripples. In corroboration with density functional theory, definitive assignments to the spectral features, global steric orientations of the localized domains, and quantitative charge transfer schemes are evidenced. In the following chapters, we deliberately (Chapter 3) incorporate substitutional nitrogen into reduced graphene oxide to induce C--N charge redistribution and improve global conductivity, (Chapter 4) fabricate graphene/metal interfaces and metal/graphene/metal sandwich structures evidencing classical anisotropic umpolung chemistry from carbon pz-orbrital charge pinning, and (Chapter 5) engineer graphene/dielectric interfaces showing electron depletion from carbon atoms at the HfO2/graphene interface. The fabrication of graphene interfaces remains a critical gap for successful commercialization of graphene-based devices, yet we demonstrate that interfacial hybridization, anisotropic charge redistribution, local chemical bonding, and discrete electronic hybridization regimes play a critical role in the electronic structure at graphene interfaces.

Electronic energy density in chemical reaction systems

NASA Astrophysics Data System (ADS)

Tachibana, Akitomo

2001-08-01

The energy of chemical reaction is visualized in real space using the electronic energy density nE(r⃗) associated with the electron density n(r⃗). The electronic energy density nE(r⃗) is decomposed into the kinetic energy density nT(r⃗), the external potential energy density nV(r⃗), and the interelectron potential energy density nW(r⃗). Using the electronic energy density nE(r⃗) we can pick up any point in a chemical reaction system and find how the electronic energy E is assigned to the selected point. We can then integrate the electronic energy density nE(r⃗) in any region R surrounding the point and find out the regional electronic energy ER to the global E. The kinetic energy density nT(r⃗) is used to identify the intrinsic shape of the reactants, the electronic transition state, and the reaction products along the course of the chemical reaction coordinate. The intrinsic shape is identified with the electronic interface S that discriminates the region RD of the electronic drop from the region RA of the electronic atmosphere in the density distribution of the electron gas. If the R spans the whole space, then the integral gives the total E. The regional electronic energy ER in thermodynamic ensemble is realized in electrochemistry as the intrinsic Volta electric potential φR and the intrinsic Herring-Nichols work function ΦR. We have picked up first a hydrogen-like atom for which we have analytical exact expressions of the relativistic kinetic energy density nTM(r⃗) and its nonrelativistic version nT(r⃗). These expressions are valid for any excited bound states as well as the ground state. Second, we have selected the following five reaction systems and show the figures of the nT(r⃗) as well as the other energy densities along the intrinsic reaction coordinates: a protonation reaction to He, addition reactions of HF to C2H4 and C2H2, hydrogen abstraction reactions of NH3+ from HF and NH3. Valence electrons possess their unique delocalized drop region remote from those heavily localized drop regions adhered to core electrons. The kinetic energy density nT(r⃗) and the tension density τ⃗S(r⃗) can vividly demonstrate the formation of the chemical bond. Various basic chemical concepts in these chemical reaction systems have been clearly visualized in real three-dimensional space.

Income Redistribution Predicts Greater Life Satisfaction Across Individual, National, and Cultural Characteristics.

PubMed

Cheung, Felix

2017-08-03

The widening income gap between the rich and the poor has important social implications. Governmental-level income redistribution through tax and welfare policies presents an opportunity to reduce income inequality and its negative consequences. The current longitudinal studies examined whether within-region changes in income redistribution over time relate to life satisfaction. Moreover, I examined potential moderators of this relationship to test the strong versus weak hypotheses of income redistribution. The strong hypothesis posits that income redistribution is beneficial to most. The weak hypothesis posits that income redistribution is beneficial to some and damaging to others. Using a nationally representative sample of 57,932 German respondents from 16 German states across 30 years (Study 1) and a sample of 112,876 respondents from 33 countries across 24 years (Study 2), I found that within-state and within-nation changes in income redistribution over time were associated with life satisfaction. The models predicted that a 10% reduction in Gini through income redistribution in Germany increased life satisfaction to the same extent as an 37% increase in annual income (Study 1), and a 5% reduction in Gini through income redistribution increased life satisfaction to the same extent as a 11% increase in GDP (Study 2). These associations were positive across individual, national, and cultural characteristics. Increases in income redistribution predicted greater satisfaction for tax-payers and welfare-receivers, for liberals and conservatives, and for the poor and the rich. These findings support the strong hypothesis of income redistribution and suggest that redistribution policies may play an important role in societal well-being. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Are Ring Current Ions Lost in Electromagnetic Ion Cyclotron Wave Dispersion Relation?

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K. V.

2006-01-01

Electromagnetic ion cyclotron (EMIC) waves are widely observed in the inner and outer magnetosphere, at geostationary orbit, at high latitudes along the plasmapause, and at the ionospheric altitudes. Interaction of the Ring Current (RC) ions and EMIC waves causes ion scattering into the loss cone and leads to decay of the RC, especially during the main phase of storms when the RC decay times of about one hour or less are observed. The oblique EMIC waves damp due to Landau resonance with the thermal plasmaspheric electrons, and subsequent transport of the dissipating wave energy into the ionosphere below causes an ionosphere temperature enhancement. Induced scattering of these waves by the plasmaspheric thermal ions leads to ion temperature enhancement, and forms a so-called hot zone near the plasmapause where the temperature of core plasma ions can reach tens of thousands of degrees. Relativistic electrons in the outer radiation belt also interact well with the EMIC waves, and during the main and/or recovery phases of the storms these electrons can easily be scattered into the loss cone over a time scale from several hours to a day. The plasma density distribution in the magnetosphere and the ion content play a critical role in EMIC wave generation and propagation, but the wave dispersion relation in the known RC-EMIC wave interaction models is assumed to be determined by the thermal plasma distribution only. In these models, the modification of the EMIC wave dispersion relation caused by the RC ions is not taken into account, and the RC ions are only treated as a source of free energy in order to generate EMIC waves. At the same time, the RC ions can dominate the thermal magnetospheric content in the night MLT sector at great L shells during the main and/or recovery storm phase. In this study, using our self-consistent RC-EMIC wave model [Khazanov et al., 2006], we simulate the May 1998 storm in order to quantify the global EMIC wave redistribution caused by taking into account the RC ions in the EMIC wave dispersion relation. The dramatic wave pattern redistribution is observed in the postdusk-predawn MLT sector (night sector) for L greater than 5. We found the intense EMIC waves (about a few nT) there during the main and early recovery phases of the storm. The observed wave generation in this sector is caused by taking into account the EMIC wave dispersion change due to the RC ions. There are no waves at these locations in our model if the RC ions are taken into account in the wave growth rate only, and the wave dispersion relation is only governed by the thermal plasmaspheric model.

Effect of Ring Current Ions on Electromagnetic Ion Cyclotron Wave Dispersion Relation

NASA Technical Reports Server (NTRS)

Gamayunov, K. V.; Khazanov, G. V.

2006-01-01

Electromagnetic ion cyclotron (EMIC) waves are widely observed in the inner and outer magnetosphere, at geostationary orbit, at high latitudes along the plasmapause, and at the ionospheric altitudes. Interaction of the Ring Current (RC) ions and EMIC waves causes ion scattering into the loss cone and leads to decay of the RC, especially during the main phase of storms when the RC decay times of about one hour or less are observed. The oblique EMIC waves damp due to Landau resonance with the thermal plasmaspheric electrons, and subsequent transport of the dissipating wave energy into the ionosphere below causes an ionosphere temperature enhancement. Induced scattering of these waves by the plasmaspheric thermal ions leads to ion temperature enhancement, and forms a so-called hot zone near the plasmapause where the temperature of core plasma ions can reach tens of thousands of degrees. Relativistic electrons in the outer radiation belt also interact well with the EMIC waves, and during the main and/or recovery phases of the storms these electrons can easily be scattered into the loss cone over a time scale from several hours to a day. The plasma density distribution in the magnetosphere and the ion content play a critical role in EMIC wave generation and propagation, but the wave dispersion relation in the known RC-EMIC wave interaction models is assumed to be determined by the thermal plasma distribution only. In these models, the modification of the EMIC wave dispersion relation caused by the RC ions is not taken into account, and the RC ions are only treated as a source of free energy in order to generate EMIC waves. At the same time, the RC ions can dominate the thermal magnetospheric content in the night MLT sector at great L shells during the main and/or recovery storm phase. In this study, using our self-consistent RC-EMIC wave model [Khazanov et al., 2006], we simulate the May 1998 storm in order to quantify the global EMIC wave redistribution caused by taking into account the RC ions in the EMIC wave dispersion relation. The dramatic wave pattern redistribution is observed in the postdusk-predawn MLT sector (night sector) for L greater than 5. We found the intense EMIC waves (about a few nT) there during the main and early recovery phases of the storm. The observed wave generation in this sector is caused by taking into account the EMIC wave dispersion change due to the RC ions. There are no waves at these locations in our model if the RC ions are taken into account in the wave growth rate only, and the wave dispersion relation is only governed by the thermal plasmaspheric model.

47 CFR 73.9001 - Redistribution control of digital television broadcasts.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 4 2010-10-01 2010-10-01 false Redistribution control of digital television... RADIO SERVICES RADIO BROADCAST SERVICES Digital Broadcast Television Redistribution Control § 73.9001 Redistribution control of digital television broadcasts. Licensees of TV broadcast stations may utilize the...

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

DTIC Science & Technology

2016-11-01

a few nanoseconds. The challenge remains to diagnose plasmas via the free electron density in this short window of time and often in a small volume ...Free Electron Density in Laser-Produced Plasmas by Anthony R Valenzuela Approved for public release; distribution is...US Army Research Laboratory Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser

Electron dynamics in high energy density plasma bunch generation driven by intense picosecond laser pulse

NASA Astrophysics Data System (ADS)

Li, M.; Yuan, T.; Xu, Y. X.; Luo, S. N.

2018-05-01

When an intense picosecond laser pulse is loaded upon a dense plasma, a high energy density plasma bunch, including electron bunch and ion bunch, can be generated in the target. We simulate this process through one-dimensional particle-in-cell simulation and find that the electron bunch generation is mainly due to a local high energy density electron sphere originated in the plasma skin layer. Once generated the sphere rapidly expands to compress the surrounding electrons and induce high density electron layer, coupled with that, hot electrons are efficiently triggered in the local sphere and traveling in the whole target. Under the compressions of light pressure, forward-running and backward-running hot electrons, a high energy density electron bunch generates. The bunch energy density is as high as TJ/m3 order of magnitude in our conditions, which is significant in laser driven dynamic high pressure generation and may find applications in high energy density physics.

13 CFR 309.2 - Redistributions under part 307.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 13 Business Credit and Assistance 1 2010-01-01 2010-01-01 false Redistributions under part 307. 309.2 Section 309.2 Business Credit and Assistance ECONOMIC DEVELOPMENT ADMINISTRATION, DEPARTMENT OF COMMERCE REDISTRIBUTIONS OF INVESTMENT ASSISTANCE § 309.2 Redistributions under part 307. (a) A Recipient...

A study of trends and techniques for space base electronics

NASA Technical Reports Server (NTRS)

Trotter, J. D.; Wade, T. E.; Gassaway, J. D.; Mahmood, Q.

1978-01-01

A sputtering system was developed to deposit aluminum and aluminum alloys by the dc sputtering technique. This system is designed for a high level of cleanliness and for monitoring the deposition parameters during film preparation. This system is now ready for studying the deposition and annealing parameters upon double-level metal preparation. A technique recently applied for semiconductor analysis, the finite element method, was studied for use in the computer modeling of two dimensional MOS transistor structures. It was concluded that the method has not been sufficiently well developed for confident use at this time. An algorithm was developed for confident use at this time. An algorithm was developed for implementing a computer study which is based upon the finite difference method. The program which was developed was modified and used to calculate redistribution data for boron and phosphorous which had been predeposited by ion implantation with range and straggle conditions. Data were generated for 111 oriented SOS films with redistribution in N2, dry O2 and steam ambients.

The Statistical Sobolev-Rosseland Mean and the Effects of Frequency Redistribution on Wolf-Rayet Wind Driving

NASA Astrophysics Data System (ADS)

Onifer, A. J.; Gayley, K. G.

2003-06-01

The optically thick character of Wolf-Rayet winds implies that stellar continuum photons are multiply scattered, as a result of both free electron opacity and overlapping wind-broadened spectral lines. This allows the wind to accumulate a substantial excess in momentum flux relative to the driving radiation field, as is observationally required. Nevertheless, sustaining such a high degree of multiple scattering requires not only a large optical depth spatially but also substantial spectral blanketing. The latter is difficult to maintain when redistribution during scattering allows radiative flux to shift preferentially into spectral regions with fewer lines, since then the channels carrying much of the flux are also the least well blanketed. This paper parameterizes the potential severity of this effect in simple terms, using a generalization of the Rosseland mean treated in the Sobolev approximation. We show that our approach provides an informative starting point for characterizing and conceptualizing nongray effects in optically thick supersonic flows.

Examination of the suitability of an implementation of the Jette localized heterogeneities fluence term L(1)(x,y,z) in an electron beam treatment planning algorithm

NASA Astrophysics Data System (ADS)

Rodebaugh, Raymond Francis, Jr.

2000-11-01

In this project we applied modifications of the Fermi- Eyges multiple scattering theory to attempt to achieve the goals of a fast, accurate electron dose calculation algorithm. The dose was first calculated for an ``average configuration'' based on the patient's anatomy using a modification of the Hogstrom algorithm. It was split into a measured central axis depth dose component based on the material between the source and the dose calculation point, and an off-axis component based on the physics of multiple coulomb scattering for the average configuration. The former provided the general depth dose characteristics along the beam fan lines, while the latter provided the effects of collimation. The Gaussian localized heterogeneities theory of Jette provided the lateral redistribution of the electron fluence by heterogeneities. Here we terminated Jette's infinite series of fluence redistribution terms after the second term. Experimental comparison data were collected for 1 cm thick x 1 cm diameter air and aluminum pillboxes using the Varian 2100C linear accelerator at Rush-Presbyterian- St. Luke's Medical Center. For an air pillbox, the algorithm results were in reasonable agreement with measured data at both 9 and 20 MeV. For the Aluminum pill box, there were significant discrepancies between the results of this algorithm and experiment. This was particularly apparent for the 9 MeV beam. Of course a one cm thick Aluminum heterogeneity is unlikely to be encountered in a clinical situation; the thickness, linear stopping power, and linear scattering power of Aluminum are all well above what would normally be encountered. We found that the algorithm is highly sensitive to the choice of the average configuration. This is an indication that the series of fluence redistribution terms does not converge fast enough to terminate after the second term. It also makes it difficult to apply the algorithm to cases where there are no a priori means of choosing the best average configuration or where there is a complex geometry containing both lowly and highly scattering heterogeneities. There is some hope of decreasing the sensitivity to the average configuration by including portions of the next term of the localized heterogeneities series.

13 CFR 309.1 - Redistributions under parts 303, 305 and 306.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 13 Business Credit and Assistance 1 2010-01-01 2010-01-01 false Redistributions under parts 303, 305 and 306. 309.1 Section 309.1 Business Credit and Assistance ECONOMIC DEVELOPMENT ADMINISTRATION, DEPARTMENT OF COMMERCE REDISTRIBUTIONS OF INVESTMENT ASSISTANCE § 309.1 Redistributions under parts 303, 305...

An innovative method for the non-destructive identification of photodegradation products in solid state: 1H-14N NMR-NQR and DFT/QTAIM study of photodegradation of nifedipine (anti-hypertensive) to nitrosonifedipine (potential anti-oxidative).

PubMed

Latosińska, J N; Latosińska, M; Seliger, J; Zagar, V

2012-08-30

Stability of the antihypertensive drug nifedipine (NIF) has been studied experimentally in solid state by (1)H-(14)N NMR-NQR double resonance (NQDR) and theoretically by the Density Functional Theory (DFT). Photodegradation of NIF to its metabolite in vivo nitrosonifedipine, NO-NIF (antioxidative agent) upon long term daylight exposure was detected and the changes in the molecular structure of NIF were analysed. The photoconversion of NIF to NO-NIF in solid was found to be accompanied with the electron density redistribution at nitrogen sites (NH to N and NO(2) to NO) and proved to be successfully detected with identification of photoproducts by (1)H-(14)N NQDR and DFT methods. The increase in the e(2)qQ/h and η describing EFG tendency towards non-spherical symmetry was significantly greater upon the reduction of NO(2) site than upon hydrogen abstraction from NH site. The level of sensitivity of detection of the photodegradation product was about 1% of the original sample. The Quantum Theory of Atoms in Molecules (QTAIM) analysis has been found useful in predicting photoreactive sites in the molecules and finding the explanation of differences in reactivity between parent NIF and its photoproduct NO-NIF. Using NIF as a model, this study demonstrates the suitability of NQDR supported by DFT for non-destructive determination of the photodegradation products in solid state. Copyright © 2012 Elsevier B.V. All rights reserved.

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

PubMed

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

2017-12-15

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

Method for removing atomic-model bias in macromolecular crystallography

DOEpatents

Terwilliger, Thomas C [Santa Fe, NM

2006-08-01

Structure factor bias in an electron density map for an unknown crystallographic structure is minimized by using information in a first electron density map to elicit expected structure factor information. Observed structure factor amplitudes are combined with a starting set of crystallographic phases to form a first set of structure factors. A first electron density map is then derived and features of the first electron density map are identified to obtain expected distributions of electron density. Crystallographic phase probability distributions are established for possible crystallographic phases of reflection k, and the process is repeated as k is indexed through all of the plurality of reflections. An updated electron density map is derived from the crystallographic phase probability distributions for each one of the reflections. The entire process is then iterated to obtain a final set of crystallographic phases with minimum bias from known electron density maps.

Semiconductor Millimeter Wavelength Electronics.

DTIC Science & Technology

1980-10-01

in whole or In part, Is permitted for any purpose of the U.S. Govenment. Contract N00014-79-C-040 N " H Contract Authority. NR SRO004 k Approved for...Muller) 2.2.1 Introduction ............................... 2-19 2.2.2 Assumptions ................................ 2-20 2.2.2.1 Wand N Treatment: List...Exact Approach ............ 2-28 2.2.3.1.2 Modified Wand N Approach ...... 2-32 2.2.3.2 The Impurity Redistribution Problem .. 2-33 2.2.3.2.1

The Processing and Mechanical Properties of High Temperature/ High Performance Composites. Stress Redistribution and Notch Properties. Book 2

DTIC Science & Technology

1994-03-01

unidirectional materials (Zok, Suo). In all cases, the mechanical measurements will be augmented by in-situ observations to identify changes in damage...be augmented by calculations of crack growth and fracture, incorporating the effects of thermal and elastic mismatch between the cladding and the...matrix cracking.1 5-2 1 All of these methods may be augmented by conventional optical and scanning electron microscopy. In the present study, a

Device and method for electron beam heating of a high density plasma

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high density plasma in a small localized region. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target plasma is ionized prior to application of the electron beam by means of a laser or other preionization source. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high density target plasma causing the relativistic electron beam to efficiently deposit its energy into a small localized region within the high density plasma target.

Automatic generation of efficient array redistribution routines for distributed memory multicomputers

NASA Technical Reports Server (NTRS)

Ramaswamy, Shankar; Banerjee, Prithviraj

1994-01-01

Appropriate data distribution has been found to be critical for obtaining good performance on Distributed Memory Multicomputers like the CM-5, Intel Paragon and IBM SP-1. It has also been found that some programs need to change their distributions during execution for better performance (redistribution). This work focuses on automatically generating efficient routines for redistribution. We present a new mathematical representation for regular distributions called PITFALLS and then discuss algorithms for redistribution based on this representation. One of the significant contributions of this work is being able to handle arbitrary source and target processor sets while performing redistribution. Another important contribution is the ability to handle an arbitrary number of dimensions for the array involved in the redistribution in a scalable manner. Our implementation of these techniques is based on an MPI-like communication library. The results presented show the low overheads for our redistribution algorithm as compared to naive runtime methods.

The redistributive effect of health care finance in twelve OECD countries.

PubMed

van Doorslaer, E; Wagstaff, A; van der Burg, H; Christiansen, T; Citoni, G; Di Biase, R; Gerdtham, U G; Gerfin, M; Gross, L; Häkinnen, U; John, J; Johnson, P; Klavus, J; Lachaud, C; Lauritsen, J; Leu, R; Nolan, B; Pereira, J; Propper, C; Puffer, F; Rochaix, L; Schellhorn, M; Sundberg, G; Winkelhake, O

1999-06-01

The OECD countries finance their health care through a mixture of taxes, social insurance contributions, private insurance premiums and out-of-pocket payments. The various payment sources have very different implications for both vertical and horizontal equity and on redistributive effect which is a function of both. This paper presents results on the income redistribution consequences of the health care financing mixes adopted in twelve OECD countries by decomposing the overall income redistributive effect into a progressivity, horizontal inequity and reranking component. The general finding of this study is that the vertical effect is much more important than horizontal inequity and reranking in determining the overall redistributive effect but that their relative importance varies by source of payment. Public finance sources tend to have small positive redistributive effects and less differential treatment while private financing sources generally have (larger) negative redistributive effects which are to a substantial degree caused by differential treatment.

Phonon transport in a curved aluminum thin film due to laser short pulse irradiation

NASA Astrophysics Data System (ADS)

Mansoor, Saad Bin; Yilbas, Bekir Sami

2018-05-01

Laser short-pulse heating of a curved aluminum thin film is investigated. The Boltzmann transport equation is incorporated to formulate the heating situation. A Gaussian laser intensity distribution is considered along the film arc and time exponentially decaying of pulse intensity is incorporated in the analysis. The governing equations of energy transport in the electron and lattice sub-systems are coupled through the electron-phonon coupling parameter. To quantify the phonon intensity distribution in the thin film, equivalent equilibrium temperature is introduced, which is associated with the average energy of all phonons around a local point when the phonon energies are redistributed adiabatically to an equilibrium state. It is found the numerical simulations that electron temperature follows similar trend to the spatial distribution of the laser pulse intensity at the film edge. Temporal variation of electron temperature does not follow the laser pulse intensity distribution. The rise of temperature in the electron sub-system is fast while it remains slow in the lattice sub-system.

Handling Density Conversion in TPS.

PubMed

Isobe, Tomonori; Mori, Yutaro; Takei, Hideyuki; Sato, Eisuke; Tadano, Kiichi; Kobayashi, Daisuke; Tomita, Tetsuya; Sakae, Takeji

2016-01-01

Conversion from CT value to density is essential to a radiation treatment planning system. Generally CT value is converted to the electron density in photon therapy. In the energy range of therapeutic photon, interactions between photons and materials are dominated with Compton scattering which the cross-section depends on the electron density. The dose distribution is obtained by calculating TERMA and kernel using electron density where TERMA is the energy transferred from primary photons and kernel is a volume considering spread electrons. Recently, a new method was introduced which uses the physical density. This method is expected to be faster and more accurate than that using the electron density. As for particle therapy, dose can be calculated with CT-to-stopping power conversion since the stopping power depends on the electron density. CT-to-stopping power conversion table is also called as CT-to-water-equivalent range and is an essential concept for the particle therapy.

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

Korolev, D. S.; Mikhaylov, A. N.; Belov, A. I.

The composition and structure of silicon surface layers subjected to combined gallium and nitrogen ion implantation with subsequent annealing have been studied by the X-ray photoelectron spectroscopy, Rutherford backscattering, electron spin resonance, Raman spectroscopy, and transmission electron microscopy techniques. A slight redistribution of the implanted atoms before annealing and their substantial migration towards the surface during annealing depending on the sequence of implantations are observed. It is found that about 2% of atoms of the implanted layer are replaced with gallium bonded to nitrogen; however, it is impossible to detect the gallium-nitride phase. At the same time, gallium-enriched inclusions containingmore » ∼25 at % of gallium are detected as candidates for the further synthesis of gallium-nitride inclusions.« less

Effect of strain on thermoelectric properties of SrTiO3: First-principles calculations

NASA Astrophysics Data System (ADS)

Zou, Daifeng; Liu, Yunya; Xie, Shuhong; Lin, Jianguo; Li, Jiangyu

2013-10-01

The electronic structures of strained SrTiO3 were investigated by using first-principles calculations, and the anisotropic thermoelectric properties of n-type SrTiO3 under biaxial strain were calculated on the base of the semi-classical Boltzmann transport theory. It was theoretically found that the in-plane and out-of-plane power factors of n-type SrTiO3 can be increased under compressive and tensile strains, respectively, and such dependence can be explained by the strain-induced redistribution of electrons. To further optimize the thermoelectric performance of n-type SrTiO3, the maximum power factors and the corresponding optimal n-type doping levels were evaluated.

OPT3 Is a Phloem-Specific Iron Transporter That Is Essential for Systemic Iron Signaling and Redistribution of Iron and Cadmium in Arabidopsis.

PubMed

Zhai, Zhiyang; Gayomba, Sheena R; Jung, Ha-Il; Vimalakumari, Nanditha K; Piñeros, Miguel; Craft, Eric; Rutzke, Michael A; Danku, John; Lahner, Brett; Punshon, Tracy; Guerinot, Mary Lou; Salt, David E; Kochian, Leon V; Vatamaniuk, Olena K

2014-05-01

Iron is essential for both plant growth and human health and nutrition. Knowledge of the signaling mechanisms that communicate iron demand from shoots to roots to regulate iron uptake as well as the transport systems mediating iron partitioning into edible plant tissues is critical for the development of crop biofortification strategies. Here, we report that OPT3, previously classified as an oligopeptide transporter, is a plasma membrane transporter capable of transporting transition ions in vitro. Studies in Arabidopsis thaliana show that OPT3 loads iron into the phloem, facilitates iron recirculation from the xylem to the phloem, and regulates both shoot-to-root iron signaling and iron redistribution from mature to developing tissues. We also uncovered an aspect of crosstalk between iron homeostasis and cadmium partitioning that is mediated by OPT3. Together, these discoveries provide promising avenues for targeted strategies directed at increasing iron while decreasing cadmium density in the edible portions of crops and improving agricultural productivity in iron deficient soils. © 2014 American Society of Plant Biologists. All rights reserved.

Time-Resolved Chemical Mapping in Light-Emitting Electrochemical Cells.

PubMed

Jafari, Mohammad Javad; Liu, Jiang; Engquist, Isak; Ederth, Thomas

2017-01-25

An understanding of the doping and ion distributions in light-emitting electrochemical cells (LECs) is required to approach a realistic conduction model which can precisely explain the electrochemical reactions, p-n junction formation, and ion dynamics in the active layer and to provide relevant information about LECs for systematic improvement of function and manufacture. Here, Fourier-transform infrared (FTIR) microscopy is used to monitor anion density profile and polymer structure in situ and for time-resolved mapping of electrochemical doping in an LEC under bias. The results are in very good agreement with the electrochemical doping model with respect to ion redistribution and formation of a dynamic p-n junction in the active layer. We also physically slow ions by decreasing the working temperature and study frozen-junction formation and immobilization of ions in a fixed-junction LEC device by FTIR imaging. The obtained results show irreversibility of the ion redistribution and polymer doping in a fixed-junction device. In addition, we demonstrate that infrared microscopy is a useful tool for in situ characterization of electroactive organic materials.

Metabolic abnormalities and cardiovascular disease risk factors in adults with human immunodeficiency virus infection and lipodystrophy.

PubMed

Hadigan, C; Meigs, J B; Corcoran, C; Rietschel, P; Piecuch, S; Basgoz, N; Davis, B; Sax, P; Stanley, T; Wilson, P W; D'Agostino, R B; Grinspoon, S

2001-01-01

We evaluated metabolic and clinical features of 71 HIV-infected patients with lipodystrophy by comparing them with 213 healthy control subjects, matched for age and body mass index, from the Framingham Offspring Study. Thirty HIV-infected patients without fat redistribution were compared separately with 90 matched control subjects from the Framingham Offspring Study. Fasting glucose, insulin, and lipid levels; glucose and insulin response to standard oral glucose challenge; and anthropometric measurements were determined. HIV-infected patients with lipodystrophy demonstrated significantly increased waist-to-hip ratios, fasting insulin levels, and diastolic blood pressure compared with controls. Patients with lipodystrophy were more likely to have impaired glucose tolerance, diabetes, hypertriglyceridemia, and reduced levels of high-density lipoprotein (HDL) cholesterol than were controls. With the exception of HDL cholesterol level, these risk factors for cardiovascular disease (CVD) were markedly attenuated in patients without lipodystrophy and were not significantly different in comparison with controls. These data demonstrate a metabolic syndrome characterized by profound insulin resistance and hyperlipidemia. CVD risk factors are markedly elevated in HIV-infected patients with fat redistribution.

Coupled modeling of the competitive gettering of transition metals and impact on performance of lifetime sensitive devices

NASA Astrophysics Data System (ADS)

Yazdani, Armin; Chen, Renyu; Dunham, Scott T.

2017-03-01

This work models competitive gettering of metals (Cu, Ni, Fe, Mo, and W) by boron, phosphorus, and dislocation loops, and connects those results directly to device performance. Density functional theory calculations were first performed to determine the binding energies of metals to the gettering sites, and based on that, continuum models were developed to model the redistribution and trapping of the metals. Our models found that Fe is most strongly trapped by the dislocation loops while Cu and Ni are most strongly trapped by the P4V clusters formed in high phosphorus concentrations. In addition, it is found that none of the mentioned gettering sites are effective in gettering Mo and W. The calculated metal redistribution along with the associated capture cross sections and trap energy levels are passed to device simulation via the recombination models to calculate carrier lifetime and the resulting device performance. Thereby, a comprehensive and predictive TCAD framework is developed to optimize the processing conditions to maximize performance of lifetime sensitive devices.

The Effect of Stochastic Perturbation of Fuel Distribution on the Criticality of a One Speed Reactor and the Development of Multi-Material Multinomial Line Statistics

NASA Technical Reports Server (NTRS)

Jahshan, S. N.; Singleterry, R. C.

2001-01-01

The effect of random fuel redistribution on the eigenvalue of a one-speed reactor is investigated. An ensemble of such reactors that are identical to a homogeneous reference critical reactor except for the fissile isotope density distribution is constructed such that it meets a set of well-posed redistribution requirements. The average eigenvalue, , is evaluated when the total fissile loading per ensemble element, or realization, is conserved. The perturbation is proven to increase the reactor criticality on average when it is uniformly distributed. The various causes of the change in reactivity, and their relative effects are identified and ranked. From this, a path towards identifying the causes. and relative effects of reactivity fluctuations for the energy dependent problem is pointed to. The perturbation method of using multinomial distributions for representing the perturbed reactor is developed. This method has some advantages that can be of use in other stochastic problems. Finally, some of the features of this perturbation problem are related to other techniques that have been used for addressing similar problems.

Understanding re-distribution of road deposited particle-bound pollutants using a Bayesian Network (BN) approach.

PubMed

Liu, An; Wijesiri, Buddhi; Hong, Nian; Zhu, Panfeng; Egodawatta, Prasanna; Goonetilleke, Ashantha

2018-05-08

Road deposited pollutants (build-up) are continuously re-distributed by external factors such as traffic and wind turbulence, influencing stormwater runoff quality. However, current stormwater quality modelling approaches do not account for the re-distribution of pollutants. This undermines the accuracy of stormwater quality predictions, constraining the design of effective stormwater treatment measures. This study, using over 1000 data points, developed a Bayesian Network modelling approach to investigate the re-distribution of pollutant build-up on urban road surfaces. BTEX, which are a group of highly toxic pollutants, was the case study pollutants. Build-up sampling was undertaken in Shenzhen, China, using a dry and wet vacuuming method. The research outcomes confirmed that the vehicle type and particle size significantly influence the re-distribution of particle-bound BTEX. Compared to heavy-duty traffic in commercial areas, light-duty traffic dominates the re-distribution of particles of all size ranges. In industrial areas, heavy-duty traffic re-distributes particles >75 μm, and light-duty traffic re-distributes particles <75 μm. In residential areas, light-duty traffic re-distributes particles >300 μm and <75 μm and heavy-duty traffic re-distributes particles in the 300-150 μm range. The study results provide important insights to improve stormwater quality modelling and the interpretation of modelling outcomes, contributing to safeguard the urban water environment. Copyright © 2018 Elsevier B.V. All rights reserved.

Ill-defined causes of death in Brazil: a redistribution method based on the investigation of such causes

PubMed Central

França, Elisabeth; Teixeira, Renato; Ishitani, Lenice; Duncan, Bruce Bartholow; Cortez-Escalante, Juan José; de Morais, Otaliba Libânio; Szwarcwald, Célia Landman

2014-01-01

OBJECTIVE To propose a method of redistributing ill-defined causes of death (IDCD) based on the investigation of such causes. METHODS In 2010, an evaluation of the results of investigating the causes of death classified as IDCD in accordance with chapter 18 of the International Classification of Diseases (ICD-10) by the Mortality Information System was performed. The redistribution coefficients were calculated according to the proportional distribution of ill-defined causes reclassified after investigation in any chapter of the ICD-10, except for chapter 18, and used to redistribute the ill-defined causes not investigated and remaining by sex and age. The IDCD redistribution coefficient was compared with two usual methods of redistribution: a) Total redistribution coefficient, based on the proportional distribution of all the defined causes originally notified and b) Non-external redistribution coefficient, similar to the previous, but excluding external causes. RESULTS Of the 97,314 deaths by ill-defined causes reported in 2010, 30.3% were investigated, and 65.5% of those were reclassified as defined causes after the investigation. Endocrine diseases, mental disorders, and maternal causes had a higher representation among the reclassified ill-defined causes, contrary to infectious diseases, neoplasms, and genitourinary diseases, with higher proportions among the defined causes reported. External causes represented 9.3% of the ill-defined causes reclassified. The correction of mortality rates by the total redistribution coefficient and non-external redistribution coefficient increased the magnitude of the rates by a relatively similar factor for most causes, contrary to the IDCD redistribution coefficient that corrected the different causes of death with differentiated weights. CONCLUSIONS The proportional distribution of causes among the ill-defined causes reclassified after investigation was not similar to the original distribution of defined causes. Therefore, the redistribution of the remaining ill-defined causes based on the investigation allows for more appropriate estimates of the mortality risk due to specific causes. PMID:25210826

Ill-defined causes of death in Brazil: a redistribution method based on the investigation of such causes.

PubMed

França, Elisabeth; Teixeira, Renato; Ishitani, Lenice; Duncan, Bruce Bartholow; Cortez-Escalante, Juan José; Morais Neto, Otaliba Libânio de; Szwarcwald, Célia Landman

2014-08-01

OBJECTIVE To propose a method of redistributing ill-defined causes of death (IDCD) based on the investigation of such causes. METHODS In 2010, an evaluation of the results of investigating the causes of death classified as IDCD in accordance with chapter 18 of the International Classification of Diseases (ICD-10) by the Mortality Information System was performed. The redistribution coefficients were calculated according to the proportional distribution of ill-defined causes reclassified after investigation in any chapter of the ICD-10, except for chapter 18, and used to redistribute the ill-defined causes not investigated and remaining by sex and age. The IDCD redistribution coefficient was compared with two usual methods of redistribution: a) Total redistribution coefficient, based on the proportional distribution of all the defined causes originally notified and b) Non-external redistribution coefficient, similar to the previous, but excluding external causes. RESULTS Of the 97,314 deaths by ill-defined causes reported in 2010, 30.3% were investigated, and 65.5% of those were reclassified as defined causes after the investigation. Endocrine diseases, mental disorders, and maternal causes had a higher representation among the reclassified ill-defined causes, contrary to infectious diseases, neoplasms, and genitourinary diseases, with higher proportions among the defined causes reported. External causes represented 9.3% of the ill-defined causes reclassified. The correction of mortality rates by the total redistribution coefficient and non-external redistribution coefficient increased the magnitude of the rates by a relatively similar factor for most causes, contrary to the IDCD redistribution coefficient that corrected the different causes of death with differentiated weights. CONCLUSIONS The proportional distribution of causes among the ill-defined causes reclassified after investigation was not similar to the original distribution of defined causes. Therefore, the redistribution of the remaining ill-defined causes based on the investigation allows for more appropriate estimates of the mortality risk due to specific causes.

X-Ray Sum Frequency Diffraction for Direct Imaging of Ultrafast Electron Dynamics

NASA Astrophysics Data System (ADS)

Rouxel, Jérémy R.; Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2018-06-01

X-ray diffraction from molecules in the ground state produces an image of their charge density, and time-resolved x-ray diffraction can thus monitor the motion of the nuclei. However, the density change of excited valence electrons upon optical excitation can barely be monitored with regular diffraction techniques due to the overwhelming background contribution of the core electrons. We present a nonlinear x-ray technique made possible by novel free electron laser sources, which provides a spatial electron density image of valence electron excitations. The technique, sum frequency generation carried out with a visible pump and a broadband x-ray diffraction pulse, yields snapshots of the transition charge densities, which represent the electron density variations upon optical excitation. The technique is illustrated by ab initio simulations of transition charge density imaging for the optically induced electronic dynamics in a donor or acceptor substituted stilbene.

Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

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

Park, Min; Chang, Hong-Young; You, Shin-Jae

2011-10-15

Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. Onmore » the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.« less

MAVEN observations of dayside peak electron densities in the ionosphere of Mars

NASA Astrophysics Data System (ADS)

Vogt, Marissa F.; Withers, Paul; Fallows, Kathryn; Andersson, Laila; Girazian, Zachary; Mahaffy, Paul R.; Benna, Mehdi; Elrod, Meredith K.; Connerney, John E. P.; Espley, Jared R.; Eparvier, Frank G.; Jakosky, Bruce M.

2017-01-01

The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The Mars Atmosphere and Volatile EvolutioN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis was lowered to 125 km, provided the first opportunity since Viking to sample in situ a complete dayside electron density profile including the main peak. Here we present peak electron density measurements from 37 deep dip orbits and describe conditions at the altitude of the main peak, including the electron temperature and composition of the ionosphere and neutral atmosphere. We find that the dependence of the peak electron density and the altitude of the main peak on solar zenith angle are well described by analytical photochemical theory. Additionally, we find that the electron temperatures at the main peak display a dependence on solar zenith angle that is consistent with the observed variability in the peak electron density. Several peak density measurements were made in regions of large crustal magnetic field, but there is no clear evidence that the crustal magnetic field strength influences the peak electron density, peak altitude, or electron temperature. Finally, we find that the fractional abundance of O2+ and CO2+ at the peak altitude is variable but that the two species together consistently represent 95% of the total ion density.

Correlation between Na/K ratio and electron densities in blood samples of breast cancer patients.

PubMed

Topdağı, Ömer; Toker, Ozan; Bakırdere, Sezgin; Bursalıoğlu, Ertuğrul Osman; Öz, Ersoy; Eyecioğlu, Önder; Demir, Mustafa; İçelli, Orhan

2018-05-31

The main purpose of this study was to investigate the relationship between the electron densities and Na/K ratio which has important role in breast cancer disease. Determinations of sodium and potassium concentrations in blood samples performed with inductive coupled plasma-atomic emission spectrometry. Electron density values of blood samples were determined via ZXCOM. Statistical analyses were performed for electron densities and Na/K ratio including Kolmogorov-Smirnov normality tests, Spearman's rank correlation test and Mann-Whitney U test. It was found that the electron densities significantly differ between control and breast cancer groups. In addition, statistically significant positive correlation was found between the electron density and Na/K ratios in breast cancer group.

Single-electron thermal devices coupled to a mesoscopic gate

NASA Astrophysics Data System (ADS)

Sánchez, Rafael; Thierschmann, Holger; Molenkamp, Laurens W.

2017-11-01

We theoretically investigate the propagation of heat currents in a three-terminal quantum dot engine. Electron-electron interactions introduce state-dependent processes which can be resolved by energy-dependent tunneling rates. We identify the relevant transitions which define the operation of the system as a thermal transistor or a thermal diode. In the former case, thermal-induced charge fluctuations in the gate dot modify the thermal currents in the conductor with suppressed heat injection, resulting in huge amplification factors and the possible gating with arbitrarily low energy cost. In the latter case, enhanced correlations of the state-selective tunneling transitions redistribute heat flows giving high rectification coefficients and the unexpected cooling of one conductor terminal by heating the other one. We propose quantum dot arrays as a possible way to achieve the extreme tunneling asymmetries required for the different operations.

Ionosphere-Magnetosphere Energy Interplay in the Regions of Diffuse Aurora

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Glocer, A.; Sibeck, D. G.; Tripathi, A. K.; Detweiler, L.G.; Avanov, L. A.; Singhal, R. P.

2016-01-01

Both electron cyclotron harmonic (ECH) waves and whistler mode chorus waves resonate with electrons of the Earths plasma sheet in the energy range from tens of eV to several keV and produce the electron diffuse aurora at ionospheric altitudes. Interaction of these superthermal electrons with the neutral atmosphere leads to the production of secondary electrons (E500600 eV) and, as a result, leads to the activation of lower energy superthermal electron spectra that can escape back to the magnetosphere and contribute to the thermal electron energy deposition processes in the magnetospheric plasma. The ECH and whistler mode chorus waves, however, can also interact with the secondary electrons that are coming from both of the magnetically conjugated ionospheres after they have been produced by initially precipitated high-energy electrons that came from the plasma sheet. After their degradation and subsequent reflection in magnetically conjugate atmospheric regions, both the secondary electrons and the precipitating electrons with high (E600 eV) initial energies will travel back through the loss cone, become trapped in the magnetosphere, and redistribute the energy content of the magnetosphere-ionosphere system. Thus, scattering of the secondary electrons by ECH and whistler mode chorus waves leads to an increase of the fraction of superthermal electron energy deposited into the core magnetospheric plasma.

Device and method for electron beam heating of a high density plasma

DOEpatents

Thode, L.E.

A device and method for relativistic electron beam heating of a high density plasma in a small localized region are described. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10/sup 17/ to 10/sup 20/.

Neodymium-140 DOTA-LM3: Evaluation of an In Vivo Generator for PET with a Non-Internalizing Vector.

PubMed

Severin, Gregory W; Kristensen, Lotte K; Nielsen, Carsten H; Fonslet, Jesper; Jensen, Andreas I; Frellsen, Anders F; Jensen, K M; Elema, Dennis R; Maecke, Helmut; Kjær, Andreas; Johnston, Karl; Köster, Ulli

2017-01-01

140 Nd ( t 1/2  = 3.4 days), owing to its short-lived positron emitting daughter 140 Pr ( t 1/2  = 3.4 min), has promise as an in vivo generator for positron emission tomography (PET). However, the electron capture decay of 140 Nd is chemically disruptive to macrocycle-based radiolabeling, meaning that an in vivo redistribution of the daughter 140 Pr is expected before positron emission. The purpose of this study was to determine how the delayed positron from the de-labeled 140 Pr affects preclinical imaging with 140 Nd. To explore the effect, 140 Nd was produced at CERN-ISOLDE, reacted with the somatostatin analogue, DOTA-LM3 (1,4,7,10- tetraazacyclododecane, 1,4,7- tri acetic acid, 10- acetamide N - p-Cl-Phecyclo(d-Cys-Tyr-d-4-amino-Phe(carbamoyl)-Lys-Thr-Cys)d-Tyr-NH2) and injected into H727 xenograft bearing mice. Comparative pre- and post-mortem PET imaging at 16 h postinjection was used to quantify the in vivo redistribution of 140 Pr following 140 Nd decay. The somatostatin receptor-positive pancreas exhibited the highest tissue accumulation of 140 Nd-DOTA-LM3 (13% ID/g at 16 h) coupled with the largest observed redistribution rate, where 56 ± 7% ( n  = 4, mean ± SD) of the in situ produced 140 Pr washed out of the pancreas before decay. Contrastingly, the liver, spleen, and lungs acted as strong sink organs for free 140 Pr 3+ . Based upon these results, we conclude that 140 Nd imaging with a non-internalizing vector convolutes the biodistribution of the tracer with the accumulation pattern of free 140 Pr. This redistribution phenomenon may show promise as a probe of the cellular interaction with the vector, such as in determining tissue dependent internalization behavior.

Neodymium-140 DOTA-LM3: Evaluation of an In Vivo Generator for PET with a Non-Internalizing Vector

PubMed Central

Severin, Gregory W.; Kristensen, Lotte K.; Nielsen, Carsten H.; Fonslet, Jesper; Jensen, Andreas I.; Frellsen, Anders F.; Jensen, K. M.; Elema, Dennis R.; Maecke, Helmut; Kjær, Andreas; Johnston, Karl; Köster, Ulli

2017-01-01

140Nd (t1/2 = 3.4 days), owing to its short-lived positron emitting daughter 140Pr (t1/2 = 3.4 min), has promise as an in vivo generator for positron emission tomography (PET). However, the electron capture decay of 140Nd is chemically disruptive to macrocycle-based radiolabeling, meaning that an in vivo redistribution of the daughter 140Pr is expected before positron emission. The purpose of this study was to determine how the delayed positron from the de-labeled 140Pr affects preclinical imaging with 140Nd. To explore the effect, 140Nd was produced at CERN-ISOLDE, reacted with the somatostatin analogue, DOTA-LM3 (1,4,7,10- tetraazacyclododecane, 1,4,7- tri acetic acid, 10- acetamide N - p-Cl-Phecyclo(d-Cys-Tyr-d-4-amino-Phe(carbamoyl)-Lys-Thr-Cys)d-Tyr-NH2) and injected into H727 xenograft bearing mice. Comparative pre- and post-mortem PET imaging at 16 h postinjection was used to quantify the in vivo redistribution of 140Pr following 140Nd decay. The somatostatin receptor-positive pancreas exhibited the highest tissue accumulation of 140Nd-DOTA-LM3 (13% ID/g at 16 h) coupled with the largest observed redistribution rate, where 56 ± 7% (n = 4, mean ± SD) of the in situ produced 140Pr washed out of the pancreas before decay. Contrastingly, the liver, spleen, and lungs acted as strong sink organs for free 140Pr3+. Based upon these results, we conclude that 140Nd imaging with a non-internalizing vector convolutes the biodistribution of the tracer with the accumulation pattern of free 140Pr. This redistribution phenomenon may show promise as a probe of the cellular interaction with the vector, such as in determining tissue dependent internalization behavior. PMID:28748183

Regulation of Primary Metabolism in Response to Low Oxygen Availability as Revealed by Carbon and Nitrogen Isotope Redistribution.

PubMed

António, Carla; Päpke, Carola; Rocha, Marcio; Diab, Houssein; Limami, Anis M; Obata, Toshihiro; Fernie, Alisdair R; van Dongen, Joost T

2016-01-01

Based on enzyme activity assays and metabolic responses to waterlogging of the legume Lotus japonicus, it was previously suggested that, during hypoxia, the tricarboxylic acid cycle switches to a noncyclic operation mode. Hypotheses were postulated to explain the alternative metabolic pathways involved, but as yet, a direct analysis of the relative redistribution of label through the corresponding pathways was not made. Here, we describe the use of stable isotope-labeling experiments for studying metabolism under hypoxia using wild-type roots of the crop legume soybean (Glycine max). [(13)C]Pyruvate labeling was performed to compare metabolism through the tricarboxylic acid cycle, fermentation, alanine metabolism, and the γ-aminobutyric acid shunt, while [(13)C]glutamate and [(15)N]ammonium labeling were performed to address the metabolism via glutamate to succinate. Following these labelings, the time course for the redistribution of the (13)C/(15)N label throughout the metabolic network was evaluated with gas chromatography-time of flight-mass spectrometry. Our combined labeling data suggest the inhibition of the tricarboxylic acid cycle enzyme succinate dehydrogenase, also known as complex II of the mitochondrial electron transport chain, providing support for the bifurcation of the cycle and the down-regulation of the rate of respiration measured during hypoxic stress. Moreover, up-regulation of the γ-aminobutyric acid shunt and alanine metabolism explained the accumulation of succinate and alanine during hypoxia. © 2016 American Society of Plant Biologists. All Rights Reserved.

Distribution of E/N and N/e/ in a cross-flow electric discharge laser. [electric field to neutral gas density and electron number density

NASA Technical Reports Server (NTRS)

Dunning, J. W., Jr.; Lancashire, R. B.; Manista, E. J.

1976-01-01

Measurements have been conducted of the effect of the convection of ions and electrons on the discharge characteristics in a large scale laser. The results are presented for one particular distribution of ballast resistance. Values of electric field, current density, input power density, ratio of electric field to neutral gas density (E/N), and electron number density were calculated on the basis of measurements of the discharge properties. In a number of graphs, the E/N ratio, current density, power density, and electron density are plotted as a function of row number (downstream position) with total discharge current and gas velocity as parameters. From the dependence of the current distribution on the total current, it appears that the electron production in the first two rows significantly affects the current flowing in the succeeding rows.

Radiation source

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the relativistic electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy into a small localized region of the high-density plasma target.

Direct comparison of Viking 2.3-GHz signal phase fluctuation and columnar electron density between 2 and 160 solar radii

NASA Technical Reports Server (NTRS)

Berman, A. L.; Wackley, J. A.; Hietzke, W. H.

1982-01-01

The relationship between solar wind induced signal phase fluctuation and solar wind columnar electron density has been the subject of intensive analysis during the last two decades. In this article, a sizeable volume of 2.3-GHz signal phase fluctuation and columnar electron density measurements separately and concurrently inferred from Viking spacecraft signals are compared as a function of solar geometry. These data demonstrate that signal phase fluctuation and columnar electron density are proportional over a very wide span of solar elongation angle. A radially dependent electron density model which provides a good fit to the columnar electron density measurements and, when appropriately scaled, to the signal phase fluctuation measurements, is given. This model is also in good agreement with K-coronameter observations at 2 solar radii (2r0), with pulsar time delay measurements at 10r0, and with spacecraft in situ electron density measurements at 1 AU.

Electronic properties and bonding in Zr Hx thin films investigated by valence-band x-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Magnuson, Martin; Schmidt, Susann; Hultman, Lars; Högberg, Hans

2017-11-01

The electronic structure and chemical bonding in reactively magnetron sputtered Zr Hx (x =0.15 , 0.30, 1.16) thin films with oxygen content as low as 0.2 at.% are investigated by 4d valence band, shallow 4p core-level, and 3d core-level x-ray photoelectron spectroscopy. With increasing hydrogen content, we observe significant reduction of the 4d valence states close to the Fermi level as a result of redistribution of intensity toward the H 1s-Zr 4d hybridization region at ˜6 eV below the Fermi level. For low hydrogen content (x =0.15 , 0.30), the films consist of a superposition of hexagonal closest-packed metal (α phase) and understoichiometric δ -Zr Hx (Ca F2 -type structure) phases, while for x =1.16 , the films form single-phase Zr Hx that largely resembles that of stoichiometric δ -Zr H2 phase. We show that the cubic δ -Zr Hx phase is metastable as thin film up to x =1.16 , while for higher H contents the structure is predicted to be tetragonally distorted. For the investigated Zr H1.16 film, we find chemical shifts of 0.68 and 0.51 eV toward higher binding energies for the Zr 4 p3 /2 and 3 d5 /2 peak positions, respectively. Compared to the Zr metal binding energies of 27.26 and 178.87 eV, this signifies a charge transfer from Zr to H atoms. The change in the electronic structure, spectral line shapes, and chemical shifts as a function of hydrogen content is discussed in relation to the charge transfer from Zr to H that affects the conductivity by charge redistribution in the valence band.

Laser-Induced Translative Hydrodynamic Mass Snapshots: Noninvasive Characterization and Predictive Modeling via Mapping at Nanoscale

NASA Astrophysics Data System (ADS)

Wang, X. W.; Kuchmizhak, A. A.; Li, X.; Juodkazis, S.; Vitrik, O. B.; Kulchin, Yu. N.; Zhakhovsky, V. V.; Danilov, P. A.; Ionin, A. A.; Kudryashov, S. I.; Rudenko, A. A.; Inogamov, N. A.

2017-10-01

Subwavelength structures (meta-atoms) with artificially engineered permittivity and permeability have shown promising applications for guiding and controlling the flow of electromagnetic energy on the nanoscale. Ultrafast laser nanoprinting emerges as a promising single-step, green and flexible technology in fabricating large-area arrays of meta-atoms through the translative or ablative modification of noble-metal thin films. Ultrafast laser energy deposition in noble-metal films produces irreversible, intricate nanoscale translative mass redistributions after resolidification of the transient thermally assisted hydrodynamic melt perturbations. Such mass redistribution results in the formation of a radially symmetric frozen surface with modified hidden nanofeatures, which strongly affect the optical response harnessed in plasmonic sensing and nonlinear optical applications. Here, we demonstrate that side-view electron microscopy and ion-beam cross sections together with low-energy electron x-ray dispersion microscopy provide exact information about such three-dimensional patterns, enabling an accurate acquisition of their cross-sectional mass distributions. Such nanoscale solidified structures are theoretically modeled, considering the underlying physical processes associated with laser-induced energy absorption, electron-ion energy exchange, acoustic relaxation, and hydrodynamic flows. A theoretical approach, separating slow and fast physical processes and combining hybrid analytical two-temperature calculations, scalable molecular-dynamics simulations, and a semianalytical thin-shell model is synergistically applied. These advanced characterization approaches are required for a detailed modeling of near-field electromagnetic response and pave the way to a fully automated noninvasive in-line control of a high-throughput and large-scale laser fabrication. This theoretical modeling provides an accurate prediction of scales and topographies of the laser-fabricated meta-atoms and metasurfaces.

Toward Rechargeable Persistent Luminescence for the First and Third Biological Windows via Persistent Energy Transfer and Electron Trap Redistribution.

PubMed

Xu, Jian; Murata, Daisuke; Ueda, Jumpei; Viana, Bruno; Tanabe, Setsuhisa

2018-05-07

Persistent luminescence (PersL) imaging without real-time external excitation has been regarded as the next generation of autofluorescence-free optical imaging technology. However, to achieve improved imaging resolution and deep tissue penetration, developing new near-infrared (NIR) persistent phosphors with intense and long duration PersL over 1000 nm is still a challenging but urgent task in this field. Herein, making use of the persistent energy transfer process from Cr 3+ to Er 3+ , we report a novel garnet persistent phosphor of Y 3 Al 2 Ga 3 O 12 codoped with Er 3+ and Cr 3+ (YAG G:Er-Cr), which shows intense Cr 3+ PersL (∼690 nm) in the deep red region matching well with the first biological window (NIR-I, 650-950 nm) and Er 3+ PersL (∼1532 nm) in the NIR region matching well with the third biological window (NIR-III, 1500-1800 nm). The optical imaging through raw-pork tissues (thickness of 1 cm) suggests that the emission band of Er 3+ can achieve higher spatial resolution and more accurate signal location than that of Cr 3+ due to the reduced light scattering at longer wavelengths. Furthermore, by utilizing two independent electron traps with two different trap depths in YAG G:Er-Cr, the Cr 3+ /Er 3+ PersL can even be recharged in situ by photostimulation with 660 nm LED thanks to the redistribution of trapped electrons from the deep trap to the shallow one. Our results serve as a guide in developing promising NIR (>1000 nm) persistent phosphors for long-term optical imaging.

Effect of thermal annealing on the redistribution of alkali metals in Cu(In,Ga)Se2 solar cells on glass substrate

NASA Astrophysics Data System (ADS)

Kamikawa, Yukiko; Nishinaga, Jiro; Ishizuka, Shogo; Tayagaki, Takeshi; Guthrey, Harvey; Shibata, Hajime; Matsubara, Koji; Niki, Shigeru

2018-03-01

The precise control of alkali-metal concentrations in Cu(In,Ga)Se2 (CIGS) solar cells via post deposition treatment (PDT) has recently attracted attention. When PDT is performed at an elevated temperature, an accompanying annealing effect is expected. Here, we investigate how thermal annealing affects the redistribution of alkali metals in CIGS solar cells on glass substrates and the properties of the solar cells. In addition, we investigate the origin of non-homogeneous alkali-metal depth profiles that are typical of CIGS grown using a three-stage process. In particular, we use secondary-ion mass spectrometry measurements of the ion concentration as a function of distance from the CIGS surface to investigate the impact of thermal annealing on the distribution of alkali metals (Na, Ka, and Rb) and constituent elements (Ga and In) in the CIGS absorbers. We find that the depth profiles of the alkali metals strongly reflect the density of sites that tend to accommodate alkali metals, i.e., vacancies. Annealing at elevated temperature caused a redistribution of the alkali metals. The thermal-diffusion kinetics of alkali metals depends strongly on the species involved. We introduced low flux potassium fluoride (KF) to study a side effect of KF-PDT, i.e., Na removal from CIGS, separately from its predominant effects such as surface modification. When sufficient amounts of Na are supplied from the soda lime glass via annealing at an elevated temperature, the negative effect was not apparent. Conversely, when the Na supply was not sufficient, it caused a deterioration of the photovoltaic properties.

Electron (charge) density studies of cellulose models

USDA-ARS?s Scientific Manuscript database

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

Electron densities in the ionosphere of Mars: A comparison of MARSIS and radio occultation measurements

NASA Astrophysics Data System (ADS)

Vogt, Marissa F.; Withers, Paul; Fallows, Kathryn; Flynn, Casey L.; Andrews, David J.; Duru, Firdevs; Morgan, David D.

2016-10-01

Radio occultation electron densities measurements from the Mariner 9 and Viking spacecraft, which orbited Mars in the 1970s, have recently become available in a digital format. These data are highly complementary to the radio occultation electron density profiles from Mars Global Surveyor, which were restricted in solar zenith angle and altitude. We have compiled data from the Mariner 9, Viking, and Mars Global Surveyor radio occultation experiments for comparison to electron density measurements made by Mars Advanced Radar for Subsurface and Ionosphere Sounding (MARSIS), the topside radar sounder on Mars Express, and MARSIS-based empirical density models. We find that the electron densities measured by radio occultation are in generally good agreement with the MARSIS data and model, especially near the altitude of the peak electron density but that the MARSIS data and model display a larger plasma scale height than the radio occultation profiles at altitudes between the peak density and 200 km. Consequently, the MARSIS-measured and model electron densities are consistently larger than radio occultation densities at altitudes 200-300 km. Finally, we have analyzed transitions in the topside ionosphere, at the boundary between the photochemically controlled and transport-controlled regions, and identified the average transition altitude, or altitude at which a change in scale height occurs. The average transition altitude is 200 km in the Mariner 9 and Viking radio occultation profiles and in profiles of the median MARSIS radar sounding electron densities.

In-situ formation of Ni4Ti3 precipitate and its effect on pseudoelasticity in selective laser melting additive manufactured NiTi-based composites

NASA Astrophysics Data System (ADS)

Gu, Dongdong; Ma, Chenglong

2018-05-01

Selective laser melting (SLM) additive manufacturing technology was applied to synthesize NiTi-based composites via using ball-milled Ti, Ni, and TiC mixed powder. By transmission electron microscope (TEM) characterization, it indicated that the B2 (NiTi) matrix was obtained during SLM processing. In spite of more Ti content (the Ti/Ni ratio >1), a mass of Ni-rich intermetallic compounds containing Ni4Ti3 with nanostructure features and eutectic Ni3Ti around in-situ Ti6C3.75 dendrites were precipitated. Influence of the applied laser volume energy density (VED) on the morphology and content of Ni4Ti3 precipitate was investigated. Besides, nanoindentation test of the matrix was performed in order to assess pseudoelastic recovery behavior of SLM processed NiTi-based composites. At a relatively high VED of 533 J/mm3, the maximum pseudoelastic recovery was obtained due to the lowest content of Ni4Ti3 precipitates. Furthermore, the precipitation mechanism of in-situ Ni4Ti3 was present based on the redistribution of titanium element and thermodynamics analysis, and then the relationship of Ni4Ti3 precipitate, VED and pseudoelastic recovery behavior was also revealed.

Atomic and molecular gas phase spectrometry

NASA Astrophysics Data System (ADS)

Winefordner, J. D.

1985-10-01

The major goals of this research have been to develop diagnostical spectroscopic methods for measuring spatial/temporal temperatures and species of combustion flames and plasmas and to develop sensitive, selective, precise, reliable, rapid spectrometric methods of trace analysis of elements present in jet engine lubricating oils, metallurgical samples, and engine exhausts. The diagnostical approaches have been based upon the measurement of metal probes introduced into the flame or plasmas and the measurement of OH in flames. The measurement approaches have involved the use of laser-excited fluorescence, saturated absorption, polarization, and linear absorption. The spatial resolution in most studies is less than 1 cu mm and the temporal resolution is less than 10 ns with the use of pulsed lasers. Single pulse temperature and species measurements have also been carried out. Other diagnostical studies have involved the measurement of collisional redistribution of radiatively excited levels of Na and Tl in acetylene/02/Ar flames and the measurement of lifetimes and quantum efficiencies of atoms and ions in the inductively coupled plasmas, ICP. The latter studies indicate that the high electron number densities in ICPs are not efficient quenchers of excited atoms/ions. Temperatures of microwave atmospheric plasmas produced capacitatively and cool metastable N2 discharge produced by a dielectric discharge have also been measured.

Developmental profile of SK2 channel expression and function in CA1 neurons

PubMed Central

Ballesteros-Merino, Carmen; Lin, Mike; Wu, Wendy W.; Ferrandiz-Huertas, Clotilde; Cabañero, María J.; Watanabe, Masahiko; Fukazawa, Yugo; Shigemoto, Ryuichi; Maylie, James; Adelman, John P.; Luján, Rafael

2012-01-01

We investigated the temporal and spatial expression of SK2 in the developing mouse hippocampus using molecular and biochemical techniques, quantitative immunogold electron microscopy and electrophysiology. The mRNA encoding SK2 was expressed in the developing and adult hippocampus. Western blotting and immunohistochemistry showed that SK2 protein increased with age. This was accompanied by a shift in subcellular localization. Early in development (P5), SK2 was predominantly localized to the endoplasmic reticulum in the pyramidal cell layer. But by P30 SK2 was almost exclusively expressed in the dendrites and spines. The level of SK2 at the postsynaptic density (PSD) also increased during development. In the adult, SK2 expression on the spine plasma membrane showed a proximal-to-distal gradient. Consistent with this redistribution and gradient of SK2, the selective SK channel blocker apamin increased evoked excitatory postsynaptic potentials (EPSPs) only in CA1 pyramidal neurons from mice older than P15. However, the effect of apamin on EPSPs was not different between synapses in proximal or distal stratum radiatum or stratum lacunosum-moleculare in adult. These results show a developmental increase and gradient in SK2-containing channel surface expression that underlie their influence on neurotransmission, and that may contribute to increased memory acquisition during early development. PMID:22072564

Physisorption of three amine terminated molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The Role of van der Waals Interaction

NASA Astrophysics Data System (ADS)

Aminpour, Maral; Le, Duy; Rahman, Talat S.

2012-02-01

Recently, the electronic properties and alignment of tetramethyl-1,4-benzenediamine (TMBDA), 1,4-benzenediamine (BDA) and tetrafluro-1,4-benzenediamine (TFBDA) molecules were studied experimentally. Discrepancies were found for both the binding energy and the molecule tilt angle with respect to the surface, when results were compared with density functional theory calculations [1]. We have included the effect of vdW interactions both between the molecules and the Au(111) surface and find binding energies which are in very good agreement with experiments. We also find that at low coverages each of these molecules would adsorb almost parallel to the surface. N-Au bond lengths and charge redistribution on adsorption of the molecules are also analyzed. Our calculations are based on DFT using vdW-DF exchange correlation functionals. For BDA (since we are aware of experimental data), we show that for higher coverage, inclusion of intermolecular van der Waals interaction leads to tilting of the molecules with respect to the surface and formation of line structures. Our results demonstrate the central role played by intermolecular interaction in pattern formation on this surface.[4pt] [1] M. Dell'Angela et al, Nano Lett. 2010, 10, 2470; M. Kamenetska et al, J. Phys. Chem. C, 2011, 115, 12625

Determination of the Orbital Lineup at Reactive Organic Semiconductor Interfaces Using Photoemission Spectroscopy

DTIC Science & Technology

2001-04-02

The op- tical and electronic properties of Gaq3 are very similar to Alq3 while the photoionization cross section of Ga exceeds Al by a factor of 35.7...interaction layer The investigated interface offers the benefit of the high photoionization cross section of the Ga 2p line allowing well-resolved...corresponding UP HBECs.Downloaded 07 Apr 2004 to 132.250.151.63. Redistribution subject tComparison of our experimental results with theoretical calculations

The electrons and ion characteristics of Saturn's plasma disk inside the Enceladus orbit

NASA Astrophysics Data System (ADS)

Morooka, Michiko; Wahlund, Jan-Erik; Ye, Sheng-Yi; Kurth, William; Persoon, Ann; Holmberg, Mika

2017-04-01

Cassini observations revealed that Saturn's icy moon Enceladus and surrounding E ring are the significant plasma source of the magnetosphere. However, the observations sometimes show the electron density enhancement even inside the Enceladus orbiting distance, 4RS. Further plasma contribution from the inner rings, the G and the F rings and main A ring are the natural candidate as an additional plasma source. The Cassini/RPWS Langmuir Probe (LP) measurement provides the characteristics of the electrons and ions independently in a cold dense plasma. The observations near the center of the E ring showed that the ion density being larger than the electron density, indicating that there is additional particle as a negative charge carrier. Those are the small nm and μm sized dust grains that are negatively charged by the electron attachments. The faint F and G rings, located at R=2RS and 3RS, consist of small grains and similar electron/ion density discrepancies can be expected. We will show different types of the LP observations when Cassini traveled the equator region of the plasma disk down to 3RS. One with the electron density increasing inside 4RS, and another with the electron density decreasing inside 4RS. During the orbit 016 (2005 doy-284/285), the electron density continued to increase toward the planet. On the other hand, the ion currents, the LP measured currents from the negative bias voltage, turn to decreasing inside 4RS, implying the density decrease of the ions. By comparing the observed LP ion current characteristics and the modeled values using the obtained electron density, we found that the characteristic ion mass can be several times larger than the water ions (AMU=18) that we expected in this region. During the orbit 015 (2005 doy-266/267), on the other hand, the LP observed sharp electron density drop near 3RS. The dust signals from the RPWS antenna showed the density enhancement of the μm sized grains coincide the electron density drop and we have estimated that the characteristic ion mass can exceed AMU=100. Throughout the whole Cassini observation near the equator inside 4RS, we didn't find the case with the ion densities larger than the electron densities as were found near the E ring and the Enceladus plume. We suggest that Saturn's plasmadisk inside the Enceladus orbit is dynamic in ion characteristics where the water molecules coagulate and grow into a small icy dust grains. In the presentation we discuss the relationship between the electron/ion density and the density of the nm and μm sized grains.

Electron density profile measurements at a self-focusing ion beam with high current density and low energy extracted through concave electrodes.

PubMed

Fujiwara, Y; Hirano, Y; Kiyama, S; Nakamiya, A; Koguchi, H; Sakakita, H

2014-02-01

The self-focusing phenomenon has been observed in a high current density and low energy ion beam. In order to study the mechanism of this phenomenon, a special designed double probe to measure the electron density and temperature is installed into the chamber where the high current density ion beam is injected. Electron density profile is successfully measured without the influence of the ion beam components. Estimated electron temperature and density are ∼0.9 eV and ∼8 × 10(8) cm(-3) at the center of ion beam cross section, respectively. It was found that a large amount of electrons are spontaneously accumulated in the ion beam line in the case of self-forcing state.

Device and method for relativistic electron beam heating of a high-density plasma to drive fast liners

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy and momentum into a small localized region of the high-density plasma target. Fast liners disposed in the high-density target plasma are explosively or ablatively driven to implosion by a heated annular plasma surrounding the fast liner which is generated by an annular relativistic electron beam. An azimuthal magnetic field produced by axial current flow in the annular plasma, causes the energy in the heated annular plasma to converge on the fast liner.

IV INTERNATIONAL CONFERENCE ON ATOM AND MOLECULAR PULSED LASERS (AMPL'99): Critical electron density in a self-contained copper vapour laser in the restricted pulse repetition rate

NASA Astrophysics Data System (ADS)

Yakovlenko, Sergei I.

2000-06-01

One of the mechanisms of the inversion breaking in copper vapour lasers caused by a high prepulse electron density is considered. Inversion breaking occurs at a critical electron density Ne cr. If the prepulse electron density exceeds Ne cr, the electron temperature Te cr cannot reach, during a plasma heating pulse, the temperature of ~2eV required for lasing. A simple estimate of Ne cr is made.

Can Electron-Rich Oxygen (O2-) Withdraw Electrons from Metal Centers? A DFT Study on Oxoanion-Caged Polyoxometalates.

PubMed

Takazaki, Aki; Eda, Kazuo; Osakai, Toshiyuki; Nakajima, Takahito

2017-10-12

The answer to the question "Can electron-rich oxygen (O 2- ) withdraw electrons from metal centers?" is seemingly simple, but how the electron population on the M atom behaves when the O-M distance changes is a matter of controversy. A case study has been conducted for Keggin-type polyoxometalate (POM) complexes, and the first-principles electronic structure calculations were carried out not only for real POM species but also for "hypothetical" ones whose heteroatom was replaced with a point charge. From the results of natural population analysis, it was proven that even an electron-rich O 2- , owing to its larger electronegativity as a neutral atom, withdraws electrons when electron redistribution occurs by the change of the bond length. In the case where O 2- coexists with a cation having a large positive charge (e.g., P 5+ (O 2- ) 4 = [PO 4 ] 3- ), the gross electron population (GEP) on the M atom seemingly increases as the O atom comes closer, but this increment in GEP is not due to the role of the O atom but due to a Coulombic effect of the positive charge located on the cation. Furthermore, it was suggested that not GEP but net electron population (NEP) should be responsible for the redox properties.

Vertical and Lateral Electron Content in the Martian Ionosphere

NASA Astrophysics Data System (ADS)

Paetzold, M. P.; Peter, K.; Bird, M. K.; Häusler, B.; Tellmann, S.

2016-12-01

The radio-science experiment MaRS (Mars Express Radio Science) on the Mars Express spacecraft sounds the neutral atmosphere and ionosphere of Mars since 2004. Approximately 800 vertical profiles of the ionospheric electron density have been acquired until today. The vertical electron content (TEC) is easily computed from the vertical electron density profile by integrating along the altitude. The TEC is typically a fraction of a TEC unit (1E16 m^-2) and depends on the solar zenith angle. The magnitude of the TEC is however fully dominated by the electron density contained in the main layer M2. The contributions by the M1 layer below M2 or the topside is marginal. MaRS is using two radio frequencies for the sounding of the ionosphere. The directly observed differential Doppler from the two received frequencies is a measure of the lateral electron content that means along the ray path and perpendicular to the vertical electron density profile. Combining both the vertical electron density profile, the vertical TEC and the directly observed lateral TEC describes the lateral electron density distribution in the ionosphere.

Investigation of mid-latitude electron density enhancement using total electron content measurements and FORMOSAT-3/COSMIC electron density profiles

NASA Astrophysics Data System (ADS)

Rajesh, P. K.; Nanan, Balan; Liu, Jann-Yenq; Lin, Charles C. H.; Chang, S. Y.; Chen, Chia-Hung

This study investigates the mid-latitude electron density enhancement (MEDE) using global ionospheric map (GIM) total electron content (TEC) measurements and FORMOSAT-3/COSMIC (F3/C) electron density profiles. Diurnal, seasonal, latitudinal, and solar activity variations in the occurrence and strength of MEDE are examined using global GIM TEC data in the years 2002 and 2009. The results show that MEDE occurrence is pronounced during 2200-0400 LT, the feature also appears during day. The strength of MEDE maximizes around 0400 LT, and is very weak during daytime. The occurrence and strength show significant longitude dependence, and vary with season and solar activity. Concurrent F3/C electron density profiles also reveal enhancement of the peak electron density and total electron content. Further studies are carried out by examining the role of neutral wind in re-organizing the plasma using SAMI2 and HWM93 models. The results indicate that meridional neutral wind could cause the plasma to converge over mid-latitudes, and thus support in maintaining the enhancement.

Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms

NASA Astrophysics Data System (ADS)

Chapagain, N. P.; Rana, B.; Adhikari, B.

2017-12-01

Total Electron content (TEC) and electron density are the key parameters in the mitigation of ionospheric effects on radio communication system. Detail study of the TEC and electron density variations has been carried out during geomagnetic storms, with longitude and latitude, for four different locations: (13˚N -17˚N, 88˚E -98˚E), (30˚N-50˚N, 120˚W -95˚W), (29˚S-26˚S, 167˚W-163˚W,) and (60˚S-45˚S, 120˚W-105˚W) using the Gravity Recovery and Climate Experiment (GRACE) satellite observations. In order to find the geomagnetic activity, the solar wind parameters such as north-south component of inter planetary magnetic field (Bz), plasma drift velocity (Vsw), flow pressure (nPa), AE, Dst and Kp indices were obtained from Operating Mission as Nodes on the Internet (OMNI) web system. The data for geomagnetic indices have been correlated with the TEC and electron density for four different events of geomagnetic storms on 6 April 2008, 27 March 2008, 4 September 2008, and 11 October 2008. The result illustrates that the observed TEC and electron density profile significantly vary with longitudes and latitudes. This study illustrates that the values of TEC and the vertical electron density profile are influenced by the solar wind parameters associated with solar activities. The peak values of electron density and TEC increase as the geomagnetic storms become stronger. Similarly, the electron density profile varies with altitudes, which peaks around the altitude range of about 250- 350 km, depending on the strength of geomagnetic storms. The results clearly show that the peak electron density shifted to higher altitude (from about 250 km to 350 km) as the geomagnetic disturbances becomes stronger.

Profiles of Ionospheric Storm-enhanced Density during the 17 March 2015 Great Storm

NASA Astrophysics Data System (ADS)

Liu, J.; Wang, W.; Burns, A. G.; Yue, X.; Zhang, S.; Zhang, Y.

2015-12-01

Ionospheric F2 region peak densities (NmF2) are expected to show a positive phase correlation with total electron content (TEC), and electron density is expected to have an anti-correlation with electron temperature near the ionospheric F2 peak. However, we show that, during the 17 March 2015 great storm, TEC and F2 region electron density peak height (hmF2) over Millstone Hill increased, but the F2 region electron density peak (NmF2) decreased significantly during the storm-enhanced density (SED) phase of the storm compared with the quiet-time ionosphere. This SED occurred where there was a negative ionospheric storm near the F2 peak and below it. The weak ionosphere below the F2 peak resulted in much reduced downward heat conduction for the electrons, trapping the heat in the topside. This, in turn, increased the topside scale height, so that, even though electron densities at the F2 peak were depleted, TEC increased in the SED. The depletion in NmF2 was probably caused by an increase in the density of the molecular neutrals, resulting in enhanced recombination. In addition, the storm-time topside ionospheric electron density profile was much closer to diffusive equilibrium than non-storm time profile because of less daytime plasma flow from the ionosphere to the plasmasphere.

SU-G-JeP2-02: A Unifying Multi-Atlas Approach to Electron Density Mapping Using Multi-Parametric MRI for Radiation Treatment Planning

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

Ren, S; Tianjin University, Tianjin; Hara, W

Purpose: MRI has a number of advantages over CT as a primary modality for radiation treatment planning (RTP). However, one key bottleneck problem still remains, which is the lack of electron density information in MRI. In the work, a reliable method to map electron density is developed by leveraging the differential contrast of multi-parametric MRI. Methods: We propose a probabilistic Bayesian approach for electron density mapping based on T1 and T2-weighted MRI, using multiple patients as atlases. For each voxel, we compute two conditional probabilities: (1) electron density given its image intensity on T1 and T2-weighted MR images, and (2)more » electron density given its geometric location in a reference anatomy. The two sources of information (image intensity and spatial location) are combined into a unifying posterior probability density function using the Bayesian formalism. The mean value of the posterior probability density function provides the estimated electron density. Results: We evaluated the method on 10 head and neck patients and performed leave-one-out cross validation (9 patients as atlases and remaining 1 as test). The proposed method significantly reduced the errors in electron density estimation, with a mean absolute HU error of 138, compared with 193 for the T1-weighted intensity approach and 261 without density correction. For bone detection (HU>200), the proposed method had an accuracy of 84% and a sensitivity of 73% at specificity of 90% (AUC = 87%). In comparison, the AUC for bone detection is 73% and 50% using the intensity approach and without density correction, respectively. Conclusion: The proposed unifying method provides accurate electron density estimation and bone detection based on multi-parametric MRI of the head with highly heterogeneous anatomy. This could allow for accurate dose calculation and reference image generation for patient setup in MRI-based radiation treatment planning.« less

High-density interconnect substrates and device packaging using conductive composites

NASA Astrophysics Data System (ADS)

Gandhi, Pradeep; Gallagher, Catherine; Matijasevic, Goran

1998-02-01

High-end printed circuit board manufacturing technology is receiving increasing attention due to higher functionality in smaller form factors. This is evident from the industry efforts to produced reliable microvias and related trace features to pack as much circuit density as possible. Cost, density and performance requirements have prodded entry into a market that was mainly reserved for ceramic and molded packages for the last forty years. To successfully meet the demanding specifications of this market segment, a worldwide effort is underway for the development of new materials, processes and equipment. A novel base technology that is applicable to most of the major packaging and redistribution elements in an electronic module is presented.High density multilayer circuits with landless blind and buried vias can be fabricated by filling the conductor paste into photoimaged dielectrics and thermally processing it at a relatively lower temperature. Via layers are prepared directly on the inherently planarized circuit layer in an identical fashion. Because these composite materials are applied in an additive fabrication method, metal substrates can be employed for high thermal dissipation and excellent CTE control over a wide temperature range. The conductor material is based on interpenetrating polymer and metal networks that are formed in situ from metal particles and a thermosetting flux/binder. The metal network is formed when the alloy particles melt and react with adjacent high melting point metal particle. Interaction also occurs between the alloy particles and pad, lead or previous trace metallizations provided they are solderable by alloys of tin. The new alloy composition created by the interdiffusion process within the bulk material has a higher melting point than the original alloy and thus solidifies immediately upon formation. This metallurgical reaction, known as transient liquid phase sintering, is facilitated by the polymer mixture. INtegration of the polymer and metal networks is maintained by utilizing a thermosetting polymer system that cures simultaneously with the metallurgical reaction. Although similar in concept and performance to cermet inks, these compositions differ in that their process temperatures are compatible with conventional printed wiring board materials and that the polymeric binder remains to provide adhesion and fatigue resistance to the metallurgical network.

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

Relationship between the Geotail spacecraft potential and the magnetospheric electron number density including the distant tail regions

NASA Astrophysics Data System (ADS)

Ishisaka, K.; Okada, T.; Tsuruda, K.; Hayakawa, H.; Mukai, T.; Matsumoto, H.

2001-04-01

The spacecraft potential has been used to derive the electron number density surrounding the spacecraft in the magnetosphere and solar wind. We have investigated the correlation between the spacecraft potential of the Geotail spacecraft and the electron number density derived from the plasma waves in the solar wind and almost all the regions of the magnetosphere, except for the high-density plasmasphere, and obtained an empirical formula to show their relation. The new formula is effective in the range of spacecraft potential from a few volts up to 90 V, corresponding to the electron number density from 0.001 to 50 cm-3. We compared the electron number density obtained by the empirical formula with the density obtained by the plasma wave and plasma particle measurements. On occasions the density determined by plasma wave measurements in the lobe region is different from that calculated by the empirical formula. Using the difference in the densities measured by two methods, we discuss whether or not the lower cutoff frequency of the plasma waves, such as continuum radiation, indicates the local electron density near the spacecraft. Then we applied the new relation to the spacecraft potential measured by the Geotail spacecraft during the period from October 1993 to December 1995, and obtained the electron spatial distribution in the solar wind and magnetosphere, including the distant tail region. Higher electron number density is clearly observed on the dawnside than on the duskside of the magnetosphere in the distant tail beyond 100RE.

Collective religiosity and the gender gap in attitudes towards economic redistribution in 86 countries, 1990-2008.

PubMed

Jaime-Castillo, Antonio M; Fernández, Juan J; Valiente, Celia; Mayrl, Damon

2016-05-01

What is the relationship between gender and the demand for redistribution? Because, on average, women face more economic deprivation than men, in many countries women favor redistribution more than men. However, this is not the case in a number of other countries, where women do not support redistribution more than men. To explain this cross-national paradox, we stress the role of collective religiosity. In many religions, theological principles both militate against public policies designed to redistribute income, and also promote traditionally gendered patterns of work and family involvement. Hence, we hypothesize that, in those countries where religion remains influential either through closer church-state ties or an intensely religious population, men and women should differ less in their attitudes towards redistribution. Drawing upon the World Values Survey, we estimate three-level regression models that test our religiosity-based approach and two alternative explanations in 86 countries and 175 country-years. The results are consistent with our hypothesis. Moreover, in further support of our theoretical approach, societal religiosity undermines pro-redistribution preferences more among women than men. Our findings suggest that collective religiosity matters more to the gender gap in redistributive attitudes than traditional political and labor force factors. Copyright © 2016 Elsevier Inc. All rights reserved.

[Effects of rainfall intensity on rainfall infiltration and redistribution in soil on Loess slope land].

PubMed

Li, Yi; Shao, Ming'an

2006-12-01

With simulation test, this paper studied the patterns of rainfall infiltration and redistribution in soil on typical Loess slope land, and analyzed the quantitative relations between the infiltration and redistribution and the movement of soil water and mass, with rainfall intensity as the main affecting factor. The results showed that rainfall intensity had significant effects on the rainfall infiltration and water redistribution in soil, and the microcosmic movement of soil water. The larger the rainfall intensity, the deeper the wetting front of rainfall infiltration and redistribution was, and the wetting front of soil water redistribution had a slower increase velocity than that of rainfall infiltration. The power function of the wetting front with time, and also with rainfall intensity, was fitted well. There was also a quantitative relation between the wetting front of rainfall redistribution and the duration of rainfall. The larger the rainfall intensity, the higher the initial and steady infiltration rates were, and the cumulative infiltration increased faster with time. Moreover, the larger the rainfall intensity, the smaller the wetting front difference was at the top and the end of the slope. With the larger rainfall intensity, both the difference of soil water content and its descending trend between soil layers became more obvious during the redistribution process on slope land.

[Study on the distribution of plasma parameters in electrodeless lamp using emission spectrometry].

PubMed

Wang, Chang-Quan; Zhang, Gui-Xin; Wang, Xin-Xin; Shao, Ming-Song; Dong, Jin-Yang; Wang, Zan-Ji

2011-09-01

Electrodeless lamp in pear shape was ignited using inductively coupled discharge setup and Ar-Hg mixtures as working gas. The changes in electronic temperature and density with axial and radial positions at 5 s of igniting were studied by means of emission spectrometry. The changes in electronic temperature were obtained according to the Ar line intensity ratio of 425.9 nm/ 750.4 nm. And the variations in electronic density were analyzed using 750.4 nm line intensity. It was found that plasma electronic temperature and density is various at different axial or radial positions. The electronic temperatures first increase, then decrease, and then increase quickly, and finally decline. While the electronic density firstly increase quickly, the decrease, and then rise slowly and finally decline again with axial distance increasing. With radial distance increasing, electronic temperature increases to a stable area, then continues to rise, while electronic density decreases.

Proton redistribution and pseudoantiferroelectricity in H+ implanted Pb(Zr,Ti)O3 thin films

NASA Astrophysics Data System (ADS)

Zhang, X.; Jiang, A. Q.; Tang, T. A.

2009-05-01

Hydrogen ions were implanted into 500-nm-thick Pb(Zr,Ti)O3 ferroelectric thin films with different doses and energies. An antiferroelectric behavior was confirmed in the implanted thin films with proper H+ injection energies from independent measurements of polarization-electric hysteresis loops and capacitance-voltage curves. With the increase in the H+ doping concentration and implanting energy up to 25 keV, the characteristic pseudoantiferroelectric behavior becomes more evident in the films along with the concomitant reduction in the remnant polarization. However, the above antiferroelectricity is weakened for the restoration of a preferred ferroelectric state, once the implanting energy is higher than 35 eV. The consequent "Trim94" simulation of the H+ distribution as well as the induced oxygen vacancies (VOṡṡ) indicates the almost linear shift in the depth for the maximum charge density within the film with the enhanced implanting energy until the depth moves out of the film thickness above 40 keV. Beyond the antiferroelectric dependence on the implanting energy in thin films, the previous ferroelectric state can also be rejuvenated under a bipolar-field stressing through the redistribution of the H+ and VOṡṡ concentrations. The rejuvenation process is accelerated upon heating due to the increased charge mobility. The doping charges are immobile during short-time domain switching but movable under a long-time negative/positive field with the estimated activation energy of 0.23/0.29 eV. This study implies the potential application of high-density charge storage of the implanted ferroelectric capacitor with the property comparable to a genuine antiferroelectric capacitor.

On the role of atomic metastability in the production of Balmer line radiation from ‘cold’ atomic hydrogen, deuterium and hydrogenic ion impurities in fusion edge plasmas

NASA Astrophysics Data System (ADS)

Hey, J. D.

2012-03-01

Published arguments, which assign an important role to atomic metastability in the production of ‘narrow’ Zeeman component radiation from the boundary region of fusion plasmas, are examined critically in relation to l-redistribution by proton and electron collisions, and mixing of unperturbed atomic states by the ion microfield and microfield gradient. It is concluded that these important processes indeed severely constrain the contribution from ‘metastable’ states to the generation of the hydrogen Balmer spectra, for electron concentrations above 1012 cm-3, as pointed out before by the present author (Hey et al 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3555). The analysis of collision-induced l-redistribution represents an extension of that used previously (Hey et al 1996 Contrib. Plasma Phys. 36 583), applicable up to higher electron densities. For comparison purposes, we also consider the question of metastability of ionized helium in a low-temperature plasma, and that of some common hydrogenic impurities (C5+ and Ne9+) in a hydrogen (deuterium) fusion plasma. While for low nuclear charge Z the metastability of 2s1/2 levels is quenched by the plasma environment, it is much reduced in high-Z ions owing to the rapid increase with Z of the two-photon electric dipole (2E1) and magnetic dipole (M1) spontaneous transition rates to the ground state, whereas the role of the plasma in these cases is less important. The main new principle elaborated in this work is the sensitivity of atomic line strengths, and hence collision strengths, to perturbation by the plasma environment for transitions between fine-structure sublevels of the same principal quantum number. As the plasma microfield strength grows, ‘allowed’ transitions diminish in strength, while ‘forbidden’ transitions grow. However, owing to violation of the parity selection rule, there is an overall loss of collision strength available to transitions, resulting from the appearance of significant ‘self-strength’ contributions, in accord with the sum rules for the line strengths, which remain valid over the range of fields considered. Thus, the relative effectiveness per perturber of both electron and ion collisions, for inducing population transfer between fine-structure sublevels, diminishes as the sublevels evolve from a fine-structure dominated to a Stark-effect-dominated regime. In the concluding discussion, we mention that this finding may have a bearing on discrepancies claimed between Stark broadening theory developed by Griem (1967 Astrophys. J. 148 547) and by Watson (2006 J. Phys.B: At. Mol. Opt. Phys. 39 1889), and the measurements of Bell and co-workers (2000 Publ. Astron. Soc. Pac. 112 1236; 2011 Astrophys. Space Sci. 335 451) for high-n radio recombination lines from galactic H II regions. In the absence of detailed modelling to test this suggestion, however, it would be premature to attempt to draw any firm conclusions along these lines. This manuscript is dedicated to the memory of my esteemed colleague Dr. rer. nat. Manfred Korten (1940-2010).

Simulations of the Vertical Redistribution of HNO3 by NAT or NAD PSCs: The Sensitivity to the Number of Cloud Particles Formed and the Cloud Lifetime

NASA Technical Reports Server (NTRS)

Jensen, Eric J.; Tabazadeh, Azadeh; Drdla, Katja; Toon, Owen B.; Gore, Warren J. (Technical Monitor)

2000-01-01

Recent satellite and in situ measurements have indicated that limited denitrification can occur in the Arctic stratosphere. In situ measurements from the SOLVE campaign indicate polar stratospheric clouds (PSCs) composed of small numbers (about 3 x 10^ -4 cm^-3) of 10-20 micron particles (probably NAT or NAD). These observations raise the issue of whether low number density NAT PSCs can substantially denitrify the air with reasonable cloud lifetimes. In this study, we use a one dimensional cloud model to investigate the verticle redistribution of HNO3 by NAT/NAD PSCs. The cloud formation is driven by a temperature oscillation which drops the temperature below the NAT/NAD formation threshold (about 195 K) for a few days. We assume that a small fraction of the available aerosols act as NAT nuclei when the saturation ratio of HNO3 over NAT(NAD) exceeds 10(l.5). The result is a cloud between about 16 and 20 km in the model, with NAT/NAD particle effective radii as large as about 10 microns (in agreement with the SOLVE data). We find that for typical cloud lifetimes of 2-3 days or less, the net depletion of HNO3 is no more than 1-2 ppbv, regardless of the NAT or NAD particle number density. Repeated passes of the air column through the cold pool build up the denitrification to 3-4 ppbv, and the cloud altitude steadily decreases due to the downward transport of nitric acid. Increasing the cloud lifetime results in considerably more effective denitrification, even with very low cloud particle number densities. As expected, the degree of denitrification by NAT clouds is much larger than that by NAD Clouds. Significant denitrification by NAD Clouds is only possible if the cloud lifetime is several days or more. The clouds also cause a local maximum HNO3 mixing ratio at cloud base where the cloud particles sublimate.

The effect of supine exercise on the distribution of regional pulmonary blood flow measured using proton MRI

PubMed Central

Hall, E. T.; Sá, R. C.; Holverda, S.; Arai, T. J.; Dubowitz, D. J.; Theilmann, R. J.; Prisk, G. K.

2013-01-01

The Zone model of pulmonary perfusion predicts that exercise reduces perfusion heterogeneity because increased vascular pressure redistributes flow to gravitationally nondependent lung, and causes dilation and recruitment of blood vessels. However, during exercise in animals, perfusion heterogeneity as measured by the relative dispersion (RD, SD/mean) is not significantly decreased. We evaluated the effect of exercise on pulmonary perfusion in six healthy supine humans using magnetic resonance imaging (MRI). Data were acquired at rest, while exercising (∼27% of maximal oxygen consumption) using a MRI-compatible ergometer, and in recovery. Images were acquired in most of the right lung in the sagittal plane at functional residual capacity, using a 1.5-T MR scanner equipped with a torso coil. Perfusion was measured using arterial spin labeling (ASL-FAIRER) and regional proton density using a fast multiecho gradient-echo sequence. Perfusion images were corrected for coil-based signal heterogeneity, large conduit vessels removed and quantified (in ml·min−1·ml−1) (perfusion), and also normalized for density and quantified (in ml·min−1·g−1) (density-normalized perfusion, DNP) accounting for tissue redistribution. DNP increased during exercise (11.1 ± 3.5 rest, 18.8 ± 2.3 exercise, 13.2 ± 2.2 recovery, ml·min−1·g−1, P < 0.0001), and the increase was largest in nondependent lung (110 ± 61% increase in nondependent, 63 ± 35% in mid, 70 ± 33% in dependent, P < 0.005). The RD of perfusion decreased with exercise (0.93 ± 0.21 rest, 0.73 ± 0.13 exercise, 0.94 ± 0.18 recovery, P < 0.005). The RD of DNP showed a similar trend (0.82 ± 0.14 rest, 0.75 ± 0.09 exercise, 0.81 ± 0.10 recovery, P = 0.13). In conclusion, in contrast to animal studies, in supine humans, mild exercise decreased perfusion heterogeneity, consistent with Zone model predictions. PMID:24356515

The Holographic Electron Density Theorem, de-quantization, re-quantization, and nuclear charge space extrapolations of the Universal Molecule Model

NASA Astrophysics Data System (ADS)

Mezey, Paul G.

2017-11-01

Two strongly related theorems on non-degenerate ground state electron densities serve as the basis of "Molecular Informatics". The Hohenberg-Kohn theorem is a statement on global molecular information, ensuring that the complete electron density contains the complete molecular information. However, the Holographic Electron Density Theorem states more: the local information present in each and every positive volume density fragment is already complete: the information in the fragment is equivalent to the complete molecular information. In other words, the complete molecular information provided by the Hohenberg-Kohn Theorem is already provided, in full, by any positive volume, otherwise arbitrarily small electron density fragment. In this contribution some of the consequences of the Holographic Electron Density Theorem are discussed within the framework of the "Nuclear Charge Space" and the Universal Molecule Model. In the Nuclear Charge Space" the nuclear charges are regarded as continuous variables, and in the more general Universal Molecule Model some other quantized parameteres are also allowed to become "de-quantized and then re-quantized, leading to interrelations among real molecules through abstract molecules. Here the specific role of the Holographic Electron Density Theorem is discussed within the above context.

Polaron hopping in olivine phosphates studied by nuclear resonant scattering

NASA Astrophysics Data System (ADS)

Tracy, Sally June

Valence fluctuations of Fe2+ and Fe3+ were studied in a solid solution of LixFePO4 by nuclear resonant forward scattering of synchrotron x rays while the sample was heated in a diamond-anvil pressure cell. The spectra acquired at different temperatures and pressures were analyzed for the frequencies of valence changes using the Blume-Tjon model of a system with a fluctuating Hamiltonian. These frequencies were analyzed to obtain activation energies and an activation volume for polaron hopping. There was a large suppression of hopping frequency with pressure, giving an anomalously large activation volume. This large, positive value is typical of ion diffusion, which indicates correlated motions of polarons, and Li+ ions that alter the dynamics of both. In a parallel study of NaxFePO4, the interplay between sodium ordering and electron mobility was investigated using a combination of synchrotron x-ray diffraction and nuclear resonant scattering. Conventional Mossbauer spectra were collected while the sample was heated in a resistive furnace. An analysis of the temperature evolution of the spectral shapes was used to identify the onset of fast electron hopping and determine the polaron hopping rate. Synchrotron x-ray diffraction measurements were carried out in the same temperature range. Reitveld analysis of the diffraction patterns was used to determine the temperature of sodium redistribution on the lattice. The diffraction analysis also provides new information about the phase stability of the system. The temperature evolution of the iron site occupancies from the Mossbauer measurements, combined with the synchrotron diffraction results give strong evidence for a relationship between the onset of fast electron dynamics and the redistribution of sodium in the lattice. Measurements of activation barriers for polaron hopping gave fundamental insights about the correlation between electronic carriers and mobile ions. This work established that polaron-ion interactions can alter the local dynamics of electron and ion transport. These types of coupled processes may be common in many materials used for battery electrodes, and new details concerning the influence of polaron-ion interactions on the charge dynamics are relevant to optimizing their electrochemical performance.

Analysis of rapid increase in the plasma density during the ramp-up phase in a radio frequency negative ion source by large-scale particle simulation

NASA Astrophysics Data System (ADS)

Yasumoto, M.; Ohta, M.; Kawamura, Y.; Hatayama, A.

2014-02-01

Numerical simulations become useful for the developing RF-ICP (Radio Frequency Inductively Coupled Plasma) negative ion sources. We are developing and parallelizing a two-dimensional three velocity electromagnetic Particle-In-Cell code. The result shows rapid increase in the electron density during the density ramp-up phase. A radial electric field due to the space charge is produced with increase in the electron density and the electron transport in the radial direction is suppressed. As a result, electrons stay for a long period in the region where the inductive electric field is strong, and this leads efficient electron acceleration and a rapid increasing of the electron density.

Effects of income redistribution on the evolution of cooperation in spatial public goods games

NASA Astrophysics Data System (ADS)

Pei, Zhenhua; Wang, Baokui; Du, Jinming

2017-01-01

Income redistribution is the transfer of income from some individuals to others directly or indirectly by means of social mechanisms, such as taxation, public services and so on. Employing a spatial public goods game, we study the influence of income redistribution on the evolution of cooperation. Two kinds of evolutionary models are constructed, which describe local and global redistribution of income respectively. In the local model, players have to pay part of their income after each PGG and the accumulated income is redistributed to the members. While in the global model, all the players pay part of their income after engaging in all the local PGGs, which are centred on himself and his nearest neighbours, and the accumulated income is redistributed to the whole population. We show that the cooperation prospers significantly with increasing income expenditure proportion in the local redistribution of income, while in the global model the situation is opposite. Furthermore, the cooperation drops dramatically from the maximum curvature point of income expenditure proportion. In particular, the intermediate critical points are closely related to the renormalized enhancement factors.

Competition between photodetachment and autodetachment of the 2{sup 1}ππ{sup *} state of the green fluorescent protein chromophore anion

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

Mooney, Ciarán R. S.; Parkes, Michael A.; Zhang, Lijuan

2014-05-28

Using a combination of photoelectron spectroscopy measurements and quantum chemistry calculations, we have identified competing electron emission processes that contribute to the 350–315 nm photoelectron spectra of the deprotonated green fluorescent protein chromophore anion, p-hydroxybenzylidene-2,3-dimethylimidazolinone. As well as direct electron detachment from S{sub 0}, we observe resonant excitation of the 2{sup 1}ππ* state of the anion followed by autodetachment. The experimental photoelectron spectra are found to be significantly broader than photoelectron spectrum calculated using the Franck-Condon method and we attribute this to rapid (∼10 fs) vibrational decoherence, or intramolecular vibrational energy redistribution, within the neutral radical.

PHYSICAL EFFECTS OCCURRING DURING GENERATION AND AMPLIFICATION OF LASER RADIATION: Discharge energy balance in the nitrogen-containing active medium of an electron-beam-controlled CO laser

NASA Astrophysics Data System (ADS)

Dolinina, V. I.; Koterov, V. N.; Pyatakhin, Mikhail V.; Urin, B. M.

1989-02-01

Numerical methods were used to investigate theoretically the dynamics of the energy balance of a discharge in a CO-N2 mixture, taking into account the mutual influence of the distributions of the electron energy and of the populations of the molecules over the vibrational levels. It was shown that this influence plays a decisive part in substantially redistributing the pump energy between the vibrational levels of the CO and N2 molecules in favor of the N2 molecules. A stabilizing action of the nitrogen on the thermal regime of the CO laser-active medium was discovered and the range of optimal CO:N2 ratios was determined.

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.

Direct measurement of the electric-field distribution in a light-emitting electrochemical cell

NASA Astrophysics Data System (ADS)

Slinker, Jason D.; Defranco, John A.; Jaquith, Michael J.; Silveira, William R.; Zhong, Yu-Wu; Moran-Mirabal, Jose M.; Craighead, Harold G.; Abruña, Héctor D.; Marohn, John A.; Malliaras, George G.

2007-11-01

The interplay between ionic and electronic charge carriers in mixed conductors offers rich physics and unique device potential. In light-emitting electrochemical cells (LEECs), for example, the redistribution of ions assists the injection of electronic carriers and leads to efficient light emission. The mechanism of operation of LEECs has been controversial, as there is no consensus regarding the distribution of electric field in these devices. Here, we probe the operation of LEECs using electric force microscopy on planar devices. We show that obtaining the appropriate boundary conditions is essential for capturing the underlying device physics. A patterning scheme that avoids overlap between the mixed-conductor layer and the metal electrodes enabled the accurate in situ measurement of the electric-field distribution. The results show that accumulation and depletion of mobile ions near the electrodes create high interfacial electric fields that enhance the injection of electronic carriers.

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

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

Odlyzko, Michael L.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu; Himmetoglu, Burak

2016-07-15

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen inmore » crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.« less

Model improvements to simulate charging in SEM

NASA Astrophysics Data System (ADS)

Arat, K. T.; Klimpel, T.; Hagen, C. W.

2018-03-01

Charging of insulators is a complex phenomenon to simulate since the accuracy of the simulations is very sensitive to the interaction of electrons with matter and electric fields. In this study, we report model improvements for a previously developed Monte-Carlo simulator to more accurately simulate samples that charge. The improvements include both modelling of low energy electron scattering and charging of insulators. The new first-principle scattering models provide a more realistic charge distribution cloud in the material, and a better match between non-charging simulations and experimental results. Improvements on charging models mainly focus on redistribution of the charge carriers in the material with an induced conductivity (EBIC) and a breakdown model, leading to a smoother distribution of the charges. Combined with a more accurate tracing of low energy electrons in the electric field, we managed to reproduce the dynamically changing charging contrast due to an induced positive surface potential.

Studies of Oxidation of the Cu(100) Surface Using Low Energy Positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Nadesalingam, M.; Rajeshwar, K.; Weiss, A. H.

2009-03-01

Changes in the surface of an oxidized Cu(100) single crystal resulting from vacuum annealing have been investigated using positron annihilation induced Auger electron spectroscopy (PAES). PAES measurements show a large increase in the intensity of the positron annihilation induced Cu M2,3VV Auger peak as the sample is subjected to a series of isochronal anneals in vacuum up to annealing temperature 300° C. The intensity then decreases monotonically as the annealing temperature is increased to ˜600° C. Experimental PAES results are analyzed by performing calculations of positron surface states and annihilation probabilities of surface-trapped positrons with relevant core electrons taking into account the charge redistribution at the surface, surface reconstructions, and electron-positron correlations effects. Possible explanation for the observed behavior of the intensity of positron annihilation induced Cu M2,3VV Auger peak with changes of the annealing temperature is proposed.

Studies of oxidation of the Cu(100) surface using low energy positrons.

NASA Astrophysics Data System (ADS)

Maddox, W. B.; Fazleev, N. G.; Weiss, A. H.

2009-03-01

Changes in the surface of an oxidized Cu(100) single crystal resulting from vacuum annealing have been investigated using positron annihilation induced Auger electron spectroscopy (PAES). PAES measurements show a large increase in the intensity of the positron annihilation induced Cu M2,3VV Auger peak as the sample is subjected to a series of isochronal anneals in vacuum up to annealing temperature 300^o C. The intensity then decreases monotonically as the annealing temperature is increased to ˜600^o C. Experimental PAES results are analyzed by performing calculations of positron surface states and annihilation probabilities of surface-trapped positrons with relevant core electrons taking into account the charge redistribution at the surface, surface reconstructions, and electron-positron correlations effects. Possible explanation for the observed behavior of the intensity of positron annihilation induced Cu M2,3VV Auger peak with changes of the annealing temperature is proposed.

Quantitative electron density characterization of soft tissue substitute plastic materials using grating-based x-ray phase-contrast imaging

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

Sarapata, A.; Chabior, M.; Zanette, I.

2014-10-15

Many scientific research areas rely on accurate electron density characterization of various materials. For instance in X-ray optics and radiation therapy, there is a need for a fast and reliable technique to quantitatively characterize samples for electron density. We present how a precise measurement of electron density can be performed using an X-ray phase-contrast grating interferometer in a radiographic mode of a homogenous sample in a controlled geometry. A batch of various plastic materials was characterized quantitatively and compared with calculated results. We found that the measured electron densities closely match theoretical values. The technique yields comparable results between amore » monochromatic and a polychromatic X-ray source. Measured electron densities can be further used to design dedicated X-ray phase contrast phantoms and the additional information on small angle scattering should be taken into account in order to exclude unsuitable materials.« less

Ion Densities in the Nightside Ionosphere of Mars: Effects of Electron Impact Ionization

NASA Astrophysics Data System (ADS)

Girazian, Z.; Mahaffy, P.; Lillis, R. J.; Benna, M.; Elrod, M.; Fowler, C. M.; Mitchell, D. L.

2017-11-01

We use observations from the Mars Atmosphere and Volatile EvolutioN (MAVEN) mission to show how superthermal electron fluxes and crustal magnetic fields affect ion densities in the nightside ionosphere of Mars. We find that due to electron impact ionization, high electron fluxes significantly increase the CO2+, O+, and O2+ densities below 200 km but only modestly increase the NO+ density. High electron fluxes also produce distinct peaks in the CO2+, O+, and O2+ altitude profiles. We also find that superthermal electron fluxes are smaller near strong crustal magnetic fields. Consequently, nightside ion densities are also smaller near strong crustal fields because they decay without being replenished by electron impact ionization. Furthermore, the NO+/O2+ ratio is enhanced near strong crustal fields because, in the absence of electron impact ionization, O2+ is converted into NO+ and not replenished. Our results show that electron impact ionization is a significant source of CO2+, O+, and O2+ in the nightside ionosphere of Mars.

Temporal-spatial measurement of electron relaxation time in femtosecond laser induced plasma using two-color pump-probe imaging technique

NASA Astrophysics Data System (ADS)

Pan, Changji; Jiang, Lan; Wang, Qingsong; Sun, Jingya; Wang, Guoyan; Lu, Yongfeng

2018-05-01

The femtosecond (fs) laser is a powerful tool to study ultrafast plasma dynamics, especially electron relaxation in strong ionization of dielectrics. Herein, temporal-spatial evolution of femtosecond laser induced plasma in fused silica was investigated using a two-color pump-probe technique (i.e., 400 nm and 800 nm, respectively). We demonstrated that when ionized electron density is lower than the critical density, free electron relaxation time is inversely proportional to electron density, which can be explained by the electron-ion scattering regime. In addition, electron density evolution within plasma was analyzed in an early stage (first 800 fs) of the laser-material interaction.

Positive segregation as a function of buoyancy force during steel ingot solidification.

PubMed

Radovic, Zarko; Jaukovic, Nada; Lalovic, Milisav; Tadic, Nebojsa

2008-12-01

We analyze theoretically and experimentally solute redistribution in the dendritic solidification process and positive segregation during solidification of steel ingots. Positive segregation is mainly caused by liquid flow in the mushy zone. Changes in the liquid steel velocity are caused by the temperature gradient and by the increase in the solid fraction during solidification. The effects of buoyancy and of the change in the solid fraction on segregation intensity are analyzed. The relationships between the density change, liquid fraction and the steel composition are considered. Such elements as W, Ni, Mo and Cr decrease the effect of the density variations, i.e. they show smaller tendency to segregate. Based on the modeling and experimental results, coefficients are provided controlling the effects of chemical composition, secondary dendrite arm spacing and the solid fraction.

NASCAP user's manual

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Harvey, J. M.; Katz, I.

1977-01-01

The NASCAP (NASA Charging Analyzer Program) code simulates the charging process for a complex object in either tenuous plasma or ground test environment. Detailed specifications needed to run the code are presented. The object definition section, OBJDEF, allows the test object to be easily defined in the cubic mesh. The test object is composed of conducting sections which may be wholly or partially covered with thin dielectric coatings. The potential section, POTENT, obtains the electrostatic potential in the space surrounding the object. It uses the conjugate gradient method to solve the finite element formulation of Poisson's equation. The CHARGE section of NASCAP treats charge redistribution among the surface cells of the object as well as charging through radiation bombardment. NASCAP has facilities for extensive graphical output, including several types of object display plots, potential contour plots, space charge density contour plots, current density plots, and particle trajectory plots.

Ionospheric E-region electron density and neutral atmosphere variations

NASA Technical Reports Server (NTRS)

Stick, T. L.

1976-01-01

Electron density deviations from a basic variation with the solar zenith angle were investigated. A model study was conducted in which the effects of changes in neutral and relative densities of atomic and molecular oxygen on calculated electron densities were compared with incoherent scatter measurements in the height range 100-117 km at Arecibo, Puerto Rico. The feasibility of determining tides in the neutral atmosphere from electron density profiles was studied. It was determined that variations in phase between the density and temperature variation and the comparable magnitudes of their components make it appear improbable that the useful information on tidal modes can be obtained in this way.

Self-focusing and defocusing of Gaussian laser beams in collisional inhomogeneous plasmas with linear density and temperature ramps

NASA Astrophysics Data System (ADS)

Hashemzadeh, M.

2018-01-01

Self-focusing and defocusing of Gaussian laser beams in collisional inhomogeneous plasmas are investigated in the presence of various laser intensities and linear density and temperature ramps. Considering the ponderomotive force and using the momentum transfer and energy equations, the nonlinear electron density is derived. Taking into account the paraxial approximation and nonlinear electron density, a nonlinear differential equation, governing the focusing and defocusing of the laser beam, is obtained. Results show that in the absence of ramps the laser beam is focused between a minimum and a maximum value of laser intensity. For a certain value of laser intensity and initial electron density, the self-focusing process occurs in a temperature range which reaches its maximum at turning point temperature. However, the laser beam is converged in a narrow range for various amounts of initial electron density. It is indicated that the σ2 parameter and its sign can affect the self-focusing process for different values of laser intensity, initial temperature, and initial density. Finally, it is found that although the electron density ramp-down diverges the laser beam, electron density ramp-up improves the self-focusing process.

Photoinduced diffusion molecular transport

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

Rozenbaum, Viktor M., E-mail: vik-roz@mail.ru, E-mail: litrakh@gmail.com; Dekhtyar, Marina L.; Lin, Sheng Hsien

2016-08-14

We consider a Brownian photomotor, namely, the directed motion of a nanoparticle in an asymmetric periodic potential under the action of periodic rectangular resonant laser pulses which cause charge redistribution in the particle. Based on the kinetics for the photoinduced electron redistribution between two or three energy levels of the particle, the time dependence of its potential energy is derived and the average directed velocity is calculated in the high-temperature approximation (when the spatial amplitude of potential energy fluctuations is small relative to the thermal energy). The thus developed theory of photoinduced molecular transport appears applicable not only to conventionalmore » dichotomous Brownian motors (with only two possible potential profiles) but also to a much wider variety of molecular nanomachines. The distinction between the realistic time dependence of the potential energy and that for a dichotomous process (a step function) is represented in terms of relaxation times (they can differ on the time intervals of the dichotomous process). As shown, a Brownian photomotor has the maximum average directed velocity at (i) large laser pulse intensities (resulting in short relaxation times on laser-on intervals) and (ii) excited state lifetimes long enough to permit efficient photoexcitation but still much shorter than laser-off intervals. A Brownian photomotor with optimized parameters is exemplified by a cylindrically shaped semiconductor nanocluster which moves directly along a polar substrate due to periodically photoinduced dipole moment (caused by the repetitive excited electron transitions to a non-resonant level of the nanocylinder surface impurity).« less

Laser applications in advanced chip packaging

NASA Astrophysics Data System (ADS)

Müller, Dirk; Held, Andrew; Pätzel, Rainer; Clark, Dave; van Nunen, Joris

2016-03-01

While applications such as drilling μ-vias and laser direct imaging have been well established in the electronics industry, the mobile device industry's push for miniaturization is generating new demands for packaging technologies that allow for further reduction in feature size while reducing manufacturing cost. CO lasers have recently become available and their shorter wavelength allows for a smaller focus and drilling hole diameters down to 25μm whilst keeping the cost similar to CO2 lasers. Similarly, nanosecond UV lasers have gained significantly in power, become more reliable and lower in cost. On a separate front, the cost of ownership reduction for Excimer lasers has made this class of lasers attractive for structuring redistribution layers of IC substrates with feature sizes down to 2μm. Improvements in reliability and lower up-front cost for picosecond lasers is enabling applications that previously were only cost effective with mechanical means or long-pulsed lasers. We can now span the gamut from 100μm to 2μm for via drilling and can cost effectively structure redistribution layers with lasers instead of UV lamps or singulate packages with picosecond lasers.

Postmortem redistribution of tramadol and O-desmethyltramadol.

PubMed

Costa, Isabel; Oliveira, Ana; Guedes de Pinho, Paula; Teixeira, Helena Maria; Moreira, Roxana; Carvalho, Félix; Dinis-Oliveira, Ricardo Jorge

2013-01-01

Tramadol is a widely used analgesic opioid for moderate-to-severe pain due to its efficacy and safety. Although tramadol induces less adverse effects compared with other opioids, an increased number of documented cases of dependence, abuse, intentional overdose or intoxication have been described. In fatal intoxication, the interpretation of the probable cause of death often relies on the measurement of the tramadol concentration in blood. However, postmortem redistribution (PMR) may affect the results and therefore bias the autopsy report. In the present study, the postmortem cardiac and femoral blood samples from 15 cases of fatal tramadol intoxication were obtained to assess the PMR of tramadol and its main active metabolite, O-desmethyltramadol (M1). Toxicological analysis was performed by the gas chromatography-electron impact-mass spectrometry (GC-EI-MS) method, previously developed and validated for the quantification of both analytes. The cardiac-to-femoral blood ratios of 1.40 and 1.28 were obtained for tramadol and M1, respectively. Results were compared with those in the literature and it was possible to conclude that femoral blood should be considered for quantitative interpretations in fatal cases of tramadol intoxication.

Negative differential photoconductance in gold nanoparticle arrays in the Coulomb blockade regime.

PubMed

Mangold, Markus A; Calame, Michel; Mayor, Marcel; Holleitner, Alexander W

2012-05-22

We investigate the photoconductance of gold nanoparticle arrays in the Coulomb blockade regime. Two-dimensional, hexagonal crystals of nanoparticles are produced by self-assembly. The nanoparticles are weakly coupled to their neighbors by a tunneling conductance. At low temperatures, the single electron charging energy of the nanoparticles dominates the conductance properties of the array. The Coulomb blockade of the nanoparticles can be lifted by optical excitation with a laser beam. The optical excitation leads to a localized heating of the arrays, which in turn gives rise to a local change in conductance and a redistribution of the overall electrical potential in the arrays. We introduce a dual-beam optical excitation technique to probe the distribution of the electrical potential in the nanoparticle array. A negative differential photoconductance is the direct consequence of the redistribution of the electrical potential upon lifting of the Coulomb blockade. On the basis of our model, we calculate the optically induced current from the dark current-voltage characteristics of the nanoparticle array. The calculations closely reproduce the experimental observations.

Involvement of the UL24 protein in herpes simplex virus 1-induced dispersal of B23 and in nuclear egress

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

Lymberopoulos, Maria H.; Bourget, Amelie; Abdeljelil, Nawel Ben

2011-04-10

UL24 of herpes simplex virus 1 (HSV-1) is widely conserved within the Herpesviridae family. Herein, we tested the hypothesis that UL24, which we have previously shown to induce the redistribution of nucleolin, also affects the localization of the nucleolar protein B23. We found that HSV-1-induced dispersal of B23 was dependent on UL24. The conserved N-terminal portion of UL24 was sufficient to induce the redistribution of B23 in transient transfection assays. Mutational analysis revealed that the endonuclease motif of UL24 was important for B23 dispersal in both transfected and infected cells. Nucleolar protein relocalization during HSV-1 infection was also observed inmore » non-immortalized cells. Analysis of infected cells by electron microscopy revealed a decrease in the ratio of cytoplasmic versus nuclear viral particles in cells infected with a UL24-deficient strain compared to KOS-infected cells. Our results suggest that UL24 promotes nuclear egress of nucleocapsids during HSV-1 infection, possibly though effects on nucleoli.« less

Xylem- and phloem-based transport of CuO nanoparticles in maize (Zea mays L.).

PubMed

Wang, Zhenyu; Xie, Xiaoyan; Zhao, Jian; Liu, Xiaoyun; Feng, Wenqiang; White, Jason C; Xing, Baoshan

2012-04-17

This work reports on the toxicity of CuO nanoparticles (NPs) to maize (Zea mays L.) and their transport and redistribution in the plant. CuO NPs (100 mg L(-1)) had no effect on germination, but inhibited the growth of maize seedlings; in comparison the dissolved Cu(2+) ions and CuO bulk particles had no obvious effect on maize growth. CuO NPs were present in xylem sap as examined by transmission electron microscopy (TEM) and energy dispersive spectroscopy (EDS), showing that CuO NPs were transported from roots to shoots via xylem. Split-root experiments and high-resolution TEM observation further showed that CuO NPs could translocate from shoots back to roots via phloem. During this translocation, CuO NPs could be reduced from Cu (II) to Cu (I). To our knowledge, this is the first report of root-shoot-root redistribution of CuO NPs within maize. The current study provides direct evidence for the bioaccumulation and biotransformation of CuO NPs (20-40 nm) in maize, which has significant implications on the potential risk of NPs and food safety.

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

PubMed

Domingo, Luis R

2016-09-30

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

Managing consequences of climate-driven species redistribution requires integration of ecology, conservation and social science.

PubMed

Bonebrake, Timothy C; Brown, Christopher J; Bell, Johann D; Blanchard, Julia L; Chauvenet, Alienor; Champion, Curtis; Chen, I-Ching; Clark, Timothy D; Colwell, Robert K; Danielsen, Finn; Dell, Anthony I; Donelson, Jennifer M; Evengård, Birgitta; Ferrier, Simon; Frusher, Stewart; Garcia, Raquel A; Griffis, Roger B; Hobday, Alistair J; Jarzyna, Marta A; Lee, Emma; Lenoir, Jonathan; Linnetved, Hlif; Martin, Victoria Y; McCormack, Phillipa C; McDonald, Jan; McDonald-Madden, Eve; Mitchell, Nicola; Mustonen, Tero; Pandolfi, John M; Pettorelli, Nathalie; Possingham, Hugh; Pulsifer, Peter; Reynolds, Mark; Scheffers, Brett R; Sorte, Cascade J B; Strugnell, Jan M; Tuanmu, Mao-Ning; Twiname, Samantha; Vergés, Adriana; Villanueva, Cecilia; Wapstra, Erik; Wernberg, Thomas; Pecl, Gretta T

2018-02-01

Climate change is driving a pervasive global redistribution of the planet's species. Species redistribution poses new questions for the study of ecosystems, conservation science and human societies that require a coordinated and integrated approach. Here we review recent progress, key gaps and strategic directions in this nascent research area, emphasising emerging themes in species redistribution biology, the importance of understanding underlying drivers and the need to anticipate novel outcomes of changes in species ranges. We highlight that species redistribution has manifest implications across multiple temporal and spatial scales and from genes to ecosystems. Understanding range shifts from ecological, physiological, genetic and biogeographical perspectives is essential for informing changing paradigms in conservation science and for designing conservation strategies that incorporate changing population connectivity and advance adaptation to climate change. Species redistributions present challenges for human well-being, environmental management and sustainable development. By synthesising recent approaches, theories and tools, our review establishes an interdisciplinary foundation for the development of future research on species redistribution. Specifically, we demonstrate how ecological, conservation and social research on species redistribution can best be achieved by working across disciplinary boundaries to develop and implement solutions to climate change challenges. Future studies should therefore integrate existing and complementary scientific frameworks while incorporating social science and human-centred approaches. Finally, we emphasise that the best science will not be useful unless more scientists engage with managers, policy makers and the public to develop responsible and socially acceptable options for the global challenges arising from species redistributions. © 2017 Cambridge Philosophical Society.

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes

DOE PAGES

Wang, Bo; Li, Shaohong L.; Truhlar, Donald G.

2014-10-30

Partial atomic charges are widely used for the description of charge distributions of molecules and solids. These charges are useful to indicate the extent of charge transfer and charge flow during chemical reactions in batteries, fuel cells, and catalysts and to characterize charge distributions in capacitors, liquid-phase electrolytes, and solids and at electrochemical interfaces. However, partial atomic charges given by various charge models differ significantly, especially for systems containing metal atoms. In the present study, we have compared various charge models on both molecular systems and extended systems, including Hirshfeld, CM5, MK, ChElPG, Mulliken, MBS, NPA, DDEC, LoProp, and Badermore » charges. Their merits and drawbacks are compared. The CM5 charge model is found to perform well on the molecular systems, with a mean unsigned percentage deviation of only 9% for the dipole moments. We therefore formulated it for extended systems and applied it to study charge flow during the delithiation process in lithium-containing oxides used as cathodes. Our calculations show that the charges given by the CM5 charge model are reasonable and that during the delithiation process, the charge flow can occur not only on the transition metal but also on the anions. The oxygen atoms can lose a significant density of electrons, especially for deeply delithiated materials. We also discuss other methods in current use to analyze the charge transfer and charge flow in batteries, in particular the use of formal charge, spin density, and orbital occupancy. Here, we conclude that CM5 charges provide useful information in describing charge distributions in various materials and are very promising for the study of charge transfer and charge flows in both molecules and solids.« less

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes.

PubMed

Wang, Bo; Li, Shaohong L; Truhlar, Donald G

2014-12-09

Partial atomic charges are widely used for the description of charge distributions of molecules and solids. These charges are useful to indicate the extent of charge transfer and charge flow during chemical reactions in batteries, fuel cells, and catalysts and to characterize charge distributions in capacitors, liquid-phase electrolytes, and solids and at electrochemical interfaces. However, partial atomic charges given by various charge models differ significantly, especially for systems containing metal atoms. In the present study, we have compared various charge models on both molecular systems and extended systems, including Hirshfeld, CM5, MK, ChElPG, Mulliken, MBS, NPA, DDEC, LoProp, and Bader charges. Their merits and drawbacks are compared. The CM5 charge model is found to perform well on the molecular systems, with a mean unsigned percentage deviation of only 9% for the dipole moments. We therefore formulated it for extended systems and applied it to study charge flow during the delithiation process in lithium-containing oxides used as cathodes. Our calculations show that the charges given by the CM5 charge model are reasonable and that during the delithiation process, the charge flow can occur not only on the transition metal but also on the anions. The oxygen atoms can lose a significant density of electrons, especially for deeply delithiated materials. We also discuss other methods in current use to analyze the charge transfer and charge flow in batteries, in particular the use of formal charge, spin density, and orbital occupancy. We conclude that CM5 charges provide useful information in describing charge distributions in various materials and are very promising for the study of charge transfer and charge flows in both molecules and solids.

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.

Two-dimensional electron density characterisation of arc interruption phenomenon in current-zero phase

NASA Astrophysics Data System (ADS)

Inada, Yuki; Kamiya, Tomoki; Matsuoka, Shigeyasu; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko

2018-01-01

Two-dimensional electron density imaging over free burning SF6 arcs and SF6 gas-blast arcs was conducted at current zero using highly sensitive Shack-Hartmann type laser wavefront sensors in order to experimentally characterise electron density distributions for the success and failure of arc interruption in the thermal reignition phase. The experimental results under an interruption probability of 50% showed that free burning SF6 arcs with axially asymmetric electron density profiles were interrupted with a success rate of 88%. On the other hand, the current interruption of SF6 gas-blast arcs was reproducibly achieved under locally reduced electron densities and the interruption success rate was 100%.

Intermittent electron density and temperature fluctuations and associated fluxes in the Alcator C-Mod scrape-off layer

NASA Astrophysics Data System (ADS)

Kube, R.; Garcia, O. E.; Theodorsen, A.; Brunner, D.; Kuang, A. Q.; LaBombard, B.; Terry, J. L.

2018-06-01

The Alcator C-Mod mirror Langmuir probe system has been used to sample data time series of fluctuating plasma parameters in the outboard mid-plane far scrape-off layer. We present a statistical analysis of one second long time series of electron density, temperature, radial electric drift velocity and the corresponding particle and electron heat fluxes. These are sampled during stationary plasma conditions in an ohmically heated, lower single null diverted discharge. The electron density and temperature are strongly correlated and feature fluctuation statistics similar to the ion saturation current. Both electron density and temperature time series are dominated by intermittent, large-amplitude burst with an exponential distribution of both burst amplitudes and waiting times between them. The characteristic time scale of the large-amplitude bursts is approximately 15 μ {{s}}. Large-amplitude velocity fluctuations feature a slightly faster characteristic time scale and appear at a faster rate than electron density and temperature fluctuations. Describing these time series as a superposition of uncorrelated exponential pulses, we find that probability distribution functions, power spectral densities as well as auto-correlation functions of the data time series agree well with predictions from the stochastic model. The electron particle and heat fluxes present large-amplitude fluctuations. For this low-density plasma, the radial electron heat flux is dominated by convection, that is, correlations of fluctuations in the electron density and radial velocity. Hot and dense blobs contribute only a minute fraction of the total fluctuation driven heat flux.

The effect of lung deformation on the spatial distribution of pulmonary blood flow.

PubMed

Arai, Tatsuya J; Theilmann, Rebecca J; Sá, Rui Carlos; Villongco, Michael T; Hopkins, Susan R

2016-11-01

Pulmonary perfusion measurement using magnetic resonance imaging combined with deformable image registration enabled us to quantify the change in the spatial distribution of pulmonary perfusion at different lung volumes. The current study elucidated the effects of tidal volume lung inflation [functional residual capacity (FRC) + 500 ml and FRC + 1 litre] on the change in pulmonary perfusion distribution. Changes in hydrostatic pressure distribution as well as transmural pressure distribution due to the change in lung height with tidal volume inflation are probably bigger contributors to the redistribution of pulmonary perfusion than the changes in pulmonary vasculature resistance caused by lung tissue stretch. Tidal volume lung inflation results in structural changes in the pulmonary circulation, potentially affecting pulmonary perfusion. We hypothesized that perfusion is recruited to regions receiving the greatest deformation from a tidal breath, thus ensuring ventilation-perfusion matching. Density-normalized perfusion (DNP) magnetic resonance imaging data were obtained in healthy subjects (n = 7) in the right lung at functional residual capacity (FRC), FRC+500 ml, and FRC+1.0 l. Using deformable image registration, the displacement of a sagittal lung slice acquired at FRC to the larger volumes was calculated. Registered DNP images were normalized by the mean to estimate perfusion redistribution (nDNP). Data were evaluated across gravitational regions (dependent, middle, non-dependent) and by lobes (upper, RUL; middle, RML; lower, RLL). Lung inflation did not alter mean DNP within the slice (P = 0.10). The greatest expansion was seen in the dependent region (P < 0.0001: dependent vs non-dependent, P < 0.0001: dependent vs middle) and RLL (P = 0.0015: RLL vs RUL, P < 0.0001: RLL vs RML). Neither nDNP recruitment to RLL [+500 ml = -0.047(0.145), +1 litre = 0.018(0.096)] nor to dependent lung [+500 ml = -0.058(0.126), +1 litre = -0.023(0.106)] were found. Instead, redistribution was seen in decreased nDNP in the non-dependent [+500 ml = -0.075(0.152), +1 litre = -0.137(0.167)) and increased nDNP in the gravitational middle lung [+500 ml = 0.098(0.058), +1 litre = 0.093(0.081)] (P = 0.01). However, there was no significant lobar redistribution (P < 0.89). Contrary to our hypothesis, based on the comparison between gravitational and lobar perfusion data, perfusion was not redistributed to the regions of the most inflation. This suggests that either changes in hydrostatic pressure or transmural pressure distribution in the gravitational direction are implicated in the redistribution of perfusion away from the non-dependent lung. © 2016 The Authors. The Journal of Physiology © 2016 The Physiological Society.

Physical origins of weak H 2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons

DOE PAGES

Ulman, Kanchan; Bhaumik, Debarati; Wood, Brandon C.; ...

2014-05-05

Here, we have performed ab initio density functional theory calculations, incorporating London dispersion corrections, to study the absorption of molecular hydrogen on zigzag graphene nanoribbons whose edges have been functionalized by OH, NH 2, COOH, NO 2, or H 2PO 3. We find that hydrogen molecules always preferentially bind at or near the functionalized edge, and display induced dipole moments. Binding is generally enhanced by the presence of polar functional groups. Furthermore, the largest gains are observed for groups with oxygen lone pairs that can facilitate local charge reorganization, with the biggest single enhancement in adsorption energy found for “strongmore » functionalization” by H 2PO 3 (115 meV/H 2 versus 52 meV/H 2 on bare graphene). We show that for binding on the “outer edge” near the functional group, the presence of the group can introduce appreciable contributions from Debye interactions and higher-order multipole electrostatic terms, in addition to the dominant London dispersion interactions. For those functional groups that contain the OH moiety, the adsorption energy is linearly proportional to the number of lone pairs on oxygen atoms. Mixed functionalization with two different functional groups on a graphene edge can also have a synergistic effect, particularly when electron-donating and electron-withdrawing groups are combined. For binding on the “inner edge” somewhat farther from the functional group, most of the binding again arises from London interactions; however, there is also significant charge redistribution in the π manifold, which directly reflects the electron donating or withdrawing capacity of the functional group. These results offer insight into the specific origins of weak binding of gas molecules on graphene, and suggest that edge functionalization could perhaps be used in combination with other strategies to increase the uptake of hydrogen in graphene. They also have relevance for the storage of hydrogen in porous carbon materials, such as activated carbons.« less

MAVEN Observations of Dayside Peak Electron Densities in the Ionosphere of Mars

NASA Astrophysics Data System (ADS)

Vogt, M. F.; Withers, P.; Andersson, L.; Mahaffy, P. R.; Benna, M.; Elrod, M. K.; Connerney, J. E. P.; Espley, J. R.; Eparvier, F. G.; Jakosky, B. M.

2016-12-01

The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The MAVEN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis is lowered to 120 km, provided our first opportunity since Viking to sample in situ a complete dayside electron density profiles including the main peak, and the first observations with contemporaneous comprehensive measurements of the local plasma and magnetic field properties. We have analyzed the peak electron density measurements from the MAVEN deep dip orbits and will discuss their variability with various ionospheric properties, including the proximity to regions of large crustal magnetic fields, and external drivers. We will also present observations of the electron temperature and atmospheric neutral and ion composition at the altitude of the peak electron density.

Use of Total Electron Content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coisson, P.

In presence of electron density gradients the thin shell approximation for the ionosphere used together with a simple mapping function to convert slant Total Electron Content TEC to vertical TEC could lead to TEC conversion errors Therefore these mapping function errors can be used to identify the effects of the electron density gradients in the ionosphere In the present work high precision GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions In particular the data corresponding to the geographic area of the American sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the coinciding pierce point technique The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere

Disentangling specific versus generic doping mechanisms in oxide heterointerfaces

NASA Astrophysics Data System (ADS)

Gabel, J.; Zapf, M.; Scheiderer, P.; Schütz, P.; Dudy, L.; Stübinger, M.; Schlueter, C.; Lee, T.-L.; Sing, M.; Claessen, R.

2017-05-01

More than a decade after the discovery of the two-dimensional electron system (2DES) at the interface between the band insulators LaAlO3 (LAO) and SrTiO3 (STO) its microscopic origin is still under debate. Several explanations have been proposed, the main contenders being electron doping by oxygen vacancies and electronic reconstruction, i.e., the redistribution of electrons to the interface to minimize the electrostatic energy in the polar LAO film. However, no experiment thus far could provide unambiguous information on the microscopic origin of the interfacial charge carriers. Here we utilize a novel experimental approach combining photoelectron spectroscopy (PES) with highly brilliant synchrotron radiation and apply it to a set of samples with varying key parameters that are thought to be crucial for the emergence of interfacial conductivity. Based on microscopic insight into the electronic structure, we obtain results tipping the scales in favor of polar discontinuity as a generic, robust driving force for the 2DES formation. Likewise, other functionalities such as magnetism or superconductivity might be switched in all-oxide devices by polarity-driven charge transfer.

[Study of the effect of heat source separation distance on plasma physical properties in laser-pulsed GMAW hybrid welding based on spectral diagnosis technique].

PubMed

Liao, Wei; Hua, Xue-Ming; Zhang, Wang; Li, Fang

2014-05-01

In the present paper, the authors calculated the plasma's peak electron temperatures under different heat source separation distance in laser- pulse GMAW hybrid welding based on Boltzmann spectrometry. Plasma's peak electron densities under the corresponding conditions were also calculated by using the Stark width of the plasma spectrum. Combined with high-speed photography, the effect of heat source separation distance on electron temperature and electron density was studied. The results show that with the increase in heat source separation distance, the electron temperatures and electron densities of laser plasma did not changed significantly. However, the electron temperatures of are plasma decreased, and the electron densities of are plasma first increased and then decreased.

Non-opioid analgesic drug flupirtine: Spectral analysis, DFT computations, in vitro bioactivity and molecular docking study

NASA Astrophysics Data System (ADS)

Leenaraj, D. R.; Hubert Joe, I.

2017-06-01

Spectral features of non-opioid analgesic drug flupirtine have been explored by the Fourier transform infrared, Raman and Nuclear magnetic resonance spectroscopic techniques combined with density functional theory computations. The bioactive conformer of flupirtine is stabilized by an intramolecular Csbnd H⋯N hydrogen bonding resulting by the steric strain of hydrogen atoms. Natural bond orbital and natural population analysis support this result. The charge redistribution also has been analyzed. Antimicrobial activities of flupirtine have been screened by agar well disc diffusion and molecular docking methods, which exposes the importance of triaminopyridine in flupirtine.

Comparison of magnetosonic wave and water group ion energy densities at Comet Giacobini-Zinner

NASA Technical Reports Server (NTRS)

Staines, K.; Balogh, A.; Cowley, S. W. H.; Forster, P. M. De F.; Hynds, R. J.; Yates, T. S.; Sanderson, T. R.; Wenzel, K.-P.; Tsurutani, B. T.

1991-01-01

Measurements of the Comet Giacobini-Zinner (GZ) are presented to determine to what extent wave-particle scattering redistributed the initial pick-up energy of the ion population. Also examined is the difference between the ion thermal energy and the energy in the magnetic fields of the waves. In spite of uncertainty of about a factor of 2 noted in the pick-up and mass-loaded regions, it is shown that less than approximately 50 percent of the pick-up energy is converted into wave magnetic energy in the inbound pick-up region.

Support for redistribution is shaped by compassion, envy, and self-interest, but not a taste for fairness.

PubMed

Sznycer, Daniel; Lopez Seal, Maria Florencia; Sell, Aaron; Lim, Julian; Porat, Roni; Shalvi, Shaul; Halperin, Eran; Cosmides, Leda; Tooby, John

2017-08-01

Why do people support economic redistribution? Hypotheses include inequity aversion, a moral sense that inequality is intrinsically unfair, and cultural explanations such as exposure to and assimilation of culturally transmitted ideologies. However, humans have been interacting with worse-off and better-off individuals over evolutionary time, and our motivational systems may have been naturally selected to navigate the opportunities and challenges posed by such recurrent interactions. We hypothesize that modern redistribution is perceived as an ancestral scene involving three notional players: the needy other, the better-off other, and the actor herself. We explore how three motivational systems-compassion, self-interest, and envy-guide responses to the needy other and the better-off other, and how they pattern responses to redistribution. Data from the United States, the United Kingdom, India, and Israel support this model. Endorsement of redistribution is independently predicted by dispositional compassion, dispositional envy, and the expectation of personal gain from redistribution. By contrast, a taste for fairness, in the sense of ( i ) universality in the application of laws and standards, or ( ii ) low variance in group-level payoffs, fails to predict attitudes about redistribution.

Support for redistribution is shaped by compassion, envy, and self-interest, but not a taste for fairness

PubMed Central

Lopez Seal, Maria Florencia; Sell, Aaron; Lim, Julian; Porat, Roni; Halperin, Eran; Cosmides, Leda; Tooby, John

2017-01-01

Why do people support economic redistribution? Hypotheses include inequity aversion, a moral sense that inequality is intrinsically unfair, and cultural explanations such as exposure to and assimilation of culturally transmitted ideologies. However, humans have been interacting with worse-off and better-off individuals over evolutionary time, and our motivational systems may have been naturally selected to navigate the opportunities and challenges posed by such recurrent interactions. We hypothesize that modern redistribution is perceived as an ancestral scene involving three notional players: the needy other, the better-off other, and the actor herself. We explore how three motivational systems—compassion, self-interest, and envy—guide responses to the needy other and the better-off other, and how they pattern responses to redistribution. Data from the United States, the United Kingdom, India, and Israel support this model. Endorsement of redistribution is independently predicted by dispositional compassion, dispositional envy, and the expectation of personal gain from redistribution. By contrast, a taste for fairness, in the sense of (i) universality in the application of laws and standards, or (ii) low variance in group-level payoffs, fails to predict attitudes about redistribution. PMID:28716928

Hemifusion and fusion of giant vesicles induced by reduction of inter-membrane distance

NASA Astrophysics Data System (ADS)

Heuvingh, J.; Pincet, F.; Cribier, S.

2004-07-01

Proteins involved in membrane fusion, such as SNARE or influenza virus hemagglutinin, share the common function of pulling together opposing membranes in closer contact. The reduction of inter-membrane distance can be sufficient to induce a lipid transition phase and thus fusion. We have used functionalized lipids bearing DNA bases as head groups incorporated into giant unilamellar vesicles in order to reproduce the reduction of distance between membranes and to trigger fusion in a model system. In our experiments, two vesicles were isolated and brought into adhesion by the mean of micromanipulation; their evolution was monitored by fluorescence microscopy. Actual fusion only occurred in about 5% of the experiments. In most cases, a state of “hemifusion” is observed and quantified. In this state, the outer leaflets of both vesicles' bilayers merged whereas the inner leaflets and the aqueous inner contents remained independent. The kinetics of the lipid probes redistribution is in good agreement with a diffusion model in which lipids freely diffuse at the circumference of the contact zone between the two vesicles. The minimal density of bridging structures, such as stalks, necessary to explain this redistribution kinetics can be estimated.

Observations of the electron density perturbation in the cusp irregularities during the ICI-2 campaign

NASA Astrophysics Data System (ADS)

Abe, Takumi; Moen, J. I.

The ICI-2 (Investigation of Cusp Irregularities-2) sounding rocket campaign was conducted in Svalbard, Norway on December 2008. The scientific objective of ICI-2 is to investigate genera-tion mechanism(s) of coherent HF radar backscatter targets. Strong coherent HF backscatter echoes are well-known phenomena in the polar ionospheric cusp, and are thought to result from field-aligned plasma irregularities with decameter scale length. However, the generation mech-anism of backscatter targets has not yet been understood, and even the altitude profile of HF cusp backscatter is unknown. The ICI-2 rocket was launched at 10:35:10 UT at Ny-˚lesund, A and reached an apogee of 330 km at about 5 minutes after the launch. All onboard systems functioned flawlessly. A comprehensive measurement of the electron density, low energy elec-tron flux, medium energy particle flux, AC and DC electric fields was conducted to exploit the potential role of the gradient drift instability versus the other suggested mechanisms. We present a result obtained from a Fixed-Biased Probe (FBP) which was aimed at measuring fine-scale (< 1 m) electron density perturbation. Our analysis of the FBP data during the rocket's flight indicates that the rocket traversed HF backscatter regions where the electron density perturbation is relatively large. The power spectrum analysis of the electron density shows that the amplitude increases not only in the decameter wavelength but also in the broad range of frequency. Characteristic features of the electron density perturbation are summarized as follows: 1) A strong perturbation of the electron density was observed by the FBP when the ICI-2 rocket passed through a front side of the poleward moving 630 nm emission region which was identified by the all-sky imager. This means that the electron density perturbation and the 630 nm emission are observed to coexist in the same region. 2) The absolute value of the electron density becomes larger in the disturbed region than in the surrounding region. The electron density gradient in the boundary with the outer region is larger in the equatorward side than in the poleward side. 3) The amplitude of the electron density perturbation is remarkably large in the equatorward edge rather than the poleward boundaries. 4) The FBP identified the electron density perturbation at three different altitudes during the rocket flight. This indicates that the perturbation likely exists not only within the narrow limits but in a larger extent in the vertical direction.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE PAGES

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

2017-11-20

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

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

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Using recent hurricanes and associated event layers to evaluate regional storm impacts on estuarine-wetland systems

NASA Astrophysics Data System (ADS)

Smith, C. G.; Marot, M. E.; Osterman, L. E.; Adams, C. S.; Haller, C.; Jones, M.

2016-12-01

Tropical cyclones are a major driver of change in coastal and estuarine environments. Heightened waves and sea level associated with tropical cyclones act to erode sediment from one environment and redistribute it to adjacent environments. The fate and transport of this redistributed material is of great importance to the long-term sediment budget, which in turns affects the vulnerability of these coastal systems. The spatial variance in both storm impacts and sediment redistribution is large. At the regional-scale, difference in storm impacts can often be attributed to natural variability in geologic parameters (sediment availability/erodibility), coastal geomorphology (including fetch, shoreline tortuosity, back-barrier versus estuarine shoreline, etc.), storm characteristics (intensity, duration, track/approach), and ecology (vegetation type, gradient, density). To assess storm characteristics and coastal geomorphology on a regional-scale, cores were collected from seven Juncus marshes located in coastal regions of Alabama and Mississippi (i.e., Mobile Bay, Bon Secour Bay, Mississippi Sound, and Grand Bay) expected to have been impacted by Hurricane Frederic (1979). All cores were sectioned and processed for water content, organic matter (loss-on-ignition), and select cores analyzed for foraminiferal assemblages, stable isotopes and bulk metals to aid in the identification of storm events. Excess lead-210 and cesium-137 were used to develop chronologies for the cores and evaluate mass accumulation rates and sedimentation rates. Temporal variations in accumulation rates of inorganic and organic sediments were compared with shoreline and areal change rates derived from historic aerial imagery to evaluate potential changes in sediment exchange prior to, during, and following the storm. A combined geospatial and geologic approach will improve our understanding of coastal change in estuarine marsh environments, as well help refine the influence of storms on regional sediment budgets.

Effect of thermal annealing on the redistribution of alkali metals in Cu(In,Ga)Se 2 solar cells on glass substrate

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

Kamikawa, Yukiko; Nishinaga, Jiro; Ishizuka, Shogo

The precise control of alkali-metal concentrations in Cu(In,Ga)Se 2 (CIGS) solar cells via post deposition treatment (PDT) has recently attracted attention. When PDT is performed at an elevated temperature, an accompanying annealing effect is expected. Here, we investigate how thermal annealing affects the redistribution of alkali metals in CIGS solar cells on glass substrates and the properties of the solar cells. In addition, we investigate the origin of non-homogeneous alkali-metal depth profiles that are typical of CIGS grown using a three-stage process. In particular, we use secondary-ion mass spectrometry measurements of the ion concentration as a function of distance frommore » the CIGS surface to investigate the impact of thermal annealing on the distribution of alkali metals (Na, Ka, and Rb) and constituent elements (Ga and In) in the CIGS absorbers. We find that the depth profiles of the alkali metals strongly reflect the density of sites that tend to accommodate alkali metals, i.e., vacancies. Annealing at elevated temperature caused a redistribution of the alkali metals. The thermal-diffusion kinetics of alkali metals depends strongly on the species involved. We introduced low flux potassium fluoride (KF) to study a side effect of KF-PDT, i.e., Na removal from CIGS, separately from its predominant effects such as surface modification. When sufficient amounts of Na are supplied from the soda lime glass via annealing at an elevated temperature, the negative effect was not apparent. Conversely, when the Na supply was not sufficient, it caused a deterioration of the photovoltaic properties.« less

Tree proximity, soil pathways and common mycorrhizal networks: their influence on the utilization of redistributed water by understory seedlings.

PubMed

Schoonmaker, Amanda L; Teste, François P; Simard, Suzanne W; Guy, Robert D

2007-12-01

Hydraulic redistribution (HR) is a process by which water moves through plant roots from moist to dry soils. An experiment was conducted to quantify the influence of common mycorrhizal networks (CMNs) and proximity to mature HR-source trees on the water relations of surrounding seedlings. Douglas-fir (Pseudotsuga menziesii var glauca (Mirb.) Franco) seedlings were planted at four distances (0.5, 1, 2.5, and 5 m) from six mature Douglas-fir trees, either directly into soil (soil plus CMN pathway) or inside 0.5 microm mesh bags (soil-only pathway). Deuterated water was used to irrigate soil beside mature trees in order to identify different HR water pathways to surrounding seedlings. This was followed by measurements of seedling deuterium enrichment, seedling water potential, soil water potential, gravimetric soil water content, and tree root density surrounding the seedlings. There was no significantly detectable difference in the quantity of HR water transferred to seedlings having access to soil and CMN pathways or soil-only pathways of water movement. Water from the irrigation plot contributed up to 1.4% of the water of Douglas-fir seedlings. Based on the assumption that the only pathway through which seedlings could access irrigation water was through the mature trees, we estimate that as much as 21.6% of the seedling water was supplied by the nearby tree. Seedling water potential was not significantly affected either by proximity to mature trees or pathway, suggesting HR may have compensated for increasing tree competitive effects with proximity. It is also possible that the lack of difference was due to a relatively moist summer. Our results suggest that residual mature trees are potentially important for hydraulic redistribution to regenerating seedlings in harvested dry interior Douglas-fir forests.

Effect of thermal annealing on the redistribution of alkali metals in Cu(In,Ga)Se 2 solar cells on glass substrate

DOE PAGES

Kamikawa, Yukiko; Nishinaga, Jiro; Ishizuka, Shogo; ...

2018-03-07

The precise control of alkali-metal concentrations in Cu(In,Ga)Se 2 (CIGS) solar cells via post deposition treatment (PDT) has recently attracted attention. When PDT is performed at an elevated temperature, an accompanying annealing effect is expected. Here, we investigate how thermal annealing affects the redistribution of alkali metals in CIGS solar cells on glass substrates and the properties of the solar cells. In addition, we investigate the origin of non-homogeneous alkali-metal depth profiles that are typical of CIGS grown using a three-stage process. In particular, we use secondary-ion mass spectrometry measurements of the ion concentration as a function of distance frommore » the CIGS surface to investigate the impact of thermal annealing on the distribution of alkali metals (Na, Ka, and Rb) and constituent elements (Ga and In) in the CIGS absorbers. We find that the depth profiles of the alkali metals strongly reflect the density of sites that tend to accommodate alkali metals, i.e., vacancies. Annealing at elevated temperature caused a redistribution of the alkali metals. The thermal-diffusion kinetics of alkali metals depends strongly on the species involved. We introduced low flux potassium fluoride (KF) to study a side effect of KF-PDT, i.e., Na removal from CIGS, separately from its predominant effects such as surface modification. When sufficient amounts of Na are supplied from the soda lime glass via annealing at an elevated temperature, the negative effect was not apparent. Conversely, when the Na supply was not sufficient, it caused a deterioration of the photovoltaic properties.« less

Comparative analysis of characteristic electron energy loss spectra and inelastic scattering cross-section spectra of Fe

NASA Astrophysics Data System (ADS)

Parshin, A. S.; Igumenov, A. Yu.; Mikhlin, Yu. L.; Pchelyakov, O. P.; Zhigalov, V. S.

2016-05-01

The inelastic electron scattering cross section spectra of Fe have been calculated based on experimental spectra of characteristic reflection electron energy loss as dependences of the product of the inelastic mean free path by the differential inelastic electron scattering cross section on the electron energy loss. It has been shown that the inelastic electron scattering cross-section spectra have certain advantages over the electron energy loss spectra in the analysis of the interaction of electrons with substance. The peaks of energy loss in the spectra of characteristic electron energy loss and inelastic electron scattering cross sections have been determined from the integral and differential spectra. It has been shown that the energy of the bulk plasmon is practically independent of the energy of primary electrons in the characteristic electron energy loss spectra and monotonically increases with increasing energy of primary electrons in the inelastic electron scattering cross-section spectra. The variation in the maximum energy of the inelastic electron scattering cross-section spectra is caused by the redistribution of intensities over the peaks of losses due to various excitations. The inelastic electron scattering cross-section spectra have been analyzed using the decomposition of the spectra into peaks of the energy loss. This method has been used for the quantitative estimation of the contributions from different energy loss processes to the inelastic electron scattering cross-section spectra of Fe and for the determination of the nature of the energy loss peaks.

Electron energy distribution function in the divertor region of the COMPASS tokamak during neutral beam injection heating

NASA Astrophysics Data System (ADS)

Hasan, E.; Dimitrova, M.; Havlicek, J.; Mitošinková, K.; Stöckel, J.; Varju, J.; Popov, Tsv K.; Komm, M.; Dejarnac, R.; Hacek, P.; Panek, R.; the COMPASS Team

2018-02-01

This paper presents the results from swept probe measurements in the divertor region of the COMPASS tokamak in D-shaped, L-mode discharges, with toroidal magnetic field BT = 1.15 T, plasma current Ip = 180 kA and line-average electron densities varying from 2 to 8×1019 m-3. Using neutral beam injection heating, the electron energy distribution function is studied before and during the application of the beam. The current-voltage characteristics data are processed using the first-derivative probe technique. This technique allows one to evaluate the plasma potential and the real electron energy distribution function (respectively, the electron temperatures and densities). At the low average electron density of 2×1019 m-3, the electron energy distribution function is bi-Maxwellian with a low-energy electron population with temperatures 4-6 eV and a high-energy electron group 12-25 eV. As the line-average electron density is increased, the electron temperatures decrease. At line-average electron densities above 7×1019 m-3, the electron energy distribution function is found to be Maxwellian with a temperature of 6-8.5 eV. The effect of the neutral beam injection heating power in the divertor region is also studied.

Cost-effective sampling of ¹³⁷Cs-derived net soil redistribution: part 1--estimating the spatial mean across scales of variation.

PubMed

Li, Y; Chappell, A; Nyamdavaa, B; Yu, H; Davaasuren, D; Zoljargal, K

2015-03-01

The (137)Cs technique for estimating net time-integrated soil redistribution is valuable for understanding the factors controlling soil redistribution by all processes. The literature on this technique is dominated by studies of individual fields and describes its typically time-consuming nature. We contend that the community making these studies has inappropriately assumed that many (137)Cs measurements are required and hence estimates of net soil redistribution can only be made at the field scale. Here, we support future studies of (137)Cs-derived net soil redistribution to apply their often limited resources across scales of variation (field, catchment, region etc.) without compromising the quality of the estimates at any scale. We describe a hybrid, design-based and model-based, stratified random sampling design with composites to estimate the sampling variance and a cost model for fieldwork and laboratory measurements. Geostatistical mapping of net (1954-2012) soil redistribution as a case study on the Chinese Loess Plateau is compared with estimates for several other sampling designs popular in the literature. We demonstrate the cost-effectiveness of the hybrid design for spatial estimation of net soil redistribution. To demonstrate the limitations of current sampling approaches to cut across scales of variation, we extrapolate our estimate of net soil redistribution across the region, show that for the same resources, estimates from many fields could have been provided and would elucidate the cause of differences within and between regional estimates. We recommend that future studies evaluate carefully the sampling design to consider the opportunity to investigate (137)Cs-derived net soil redistribution across scales of variation. Copyright © 2014 Elsevier Ltd. All rights reserved.

Device and method for imploding a microsphere with a fast liner

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy and momentum into a small localized region of the high-density plasma target. Fast liners disposed in the high-density target plasma are explosively or ablatively driven to implosion by a heated annular plasma surrounding the fast liner generated by an annular relativistic electron beam. An azimuthal magnetic field produced by axial current flow in the annular plasma, causes the energy in the heated annular plasma to converge on the fast liner to drive the fast liner to implode a microsphere.

Quantitative contribution of molecular orbitals to hydrogen bonding in a water dimer: Electron density projected integral (EDPI) analysis

NASA Astrophysics Data System (ADS)

Zhang, Zhiyuan; Jiang, Wanrun; Wang, Bo; Wang, Zhigang

2017-06-01

We introduce the orbital-resolved electron density projected integral (EDPI) along the H-bond in the real space to quantitatively investigate the specific contribution from the molecular orbitals (MOs) aspect in (H2O)2. Calculation results show that, the electronic occupied orbital (HOMO-4) of (H2O)2 accounts for about surprisingly 40% of the electron density at the bond critical point. Moreover, the electronic density difference analysis visualizes the electron accumulating effect of the orbital interaction within the H-bond between water molecules, supporting its covalent-like character. Our work expands the understanding of H-bond with specific contributions from certain MOs.

2D microwave imaging reflectometer electronics.

PubMed

Spear, A G; Domier, C W; Hu, X; Muscatello, C M; Ren, X; Tobias, B J; Luhmann, N C

2014-11-01

A 2D microwave imaging reflectometer system has been developed to visualize electron density fluctuations on the DIII-D tokamak. Simultaneously illuminated at four probe frequencies, large aperture optics image reflections from four density-dependent cutoff surfaces in the plasma over an extended region of the DIII-D plasma. Localized density fluctuations in the vicinity of the plasma cutoff surfaces modulate the plasma reflections, yielding a 2D image of electron density fluctuations. Details are presented of the receiver down conversion electronics that generate the in-phase (I) and quadrature (Q) reflectometer signals from which 2D density fluctuation data are obtained. Also presented are details on the control system and backplane used to manage the electronics as well as an introduction to the computer based control program.

A tunable electron beam source using trapping of electrons in a density down-ramp in laser wakefield acceleration.

PubMed

Ekerfelt, Henrik; Hansson, Martin; Gallardo González, Isabel; Davoine, Xavier; Lundh, Olle

2017-09-25

One challenge in the development of laser wakefield accelerators is to demonstrate sufficient control and reproducibility of the parameters of the generated bunches of accelerated electrons. Here we report on a numerical study, where we demonstrate that trapping using density down-ramps allows for tuning of several electron bunch parameters by varying the properties of the density down-ramp. We show that the electron bunch length is determined by the difference in density before and after the ramp. Furthermore, the transverse emittance of the bunch is controlled by the steepness of the ramp. Finally, the amount of trapped charge depends both on the density difference and on the steepness of the ramp. We emphasize that both parameters of the density ramp are feasible to vary experimentally. We therefore conclude that this tunable electron accelerator makes it suitable for a wide range of applications, from those requiring short pulse length and low emittance, such as the free-electron lasers, to those requiring high-charge, large-emittance bunches to maximize betatron X-ray generation.

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...

The evolution of rotating stars. III - Predicted surface rotation velocities for stars which conserve total angular momentum

NASA Technical Reports Server (NTRS)

Endal, A. S.; Sofia, S.

1979-01-01

Predicted surface rotation velocities for Population I stars at 10, 7, 5, 3, and 1.5 solar masses are presented. The surface velocities were computed for angular momentum with no radial redistribution, complete redistribution, and partial redistribution as predicted by consideration of circulation currents in rotating stars. Near the main sequence, rotational effects can reduce the moment of inertia of a star, so nonrotating models underestimate the expected velocities for evolving stars. On the red giant branch, angular momentum redistribution reduces the surface velocity by a factor of 2 or more, relative to the velocity expected for no radial redistribution. This removes the discrepancy between predicted and observed rotation rates for the K giants and makes it unlikely that these stars lose significant amounts of angular momentum by stellar winds. Calculations indicate that improved observations of the red giants in the Hyades cluster can be used to determine how angular momentum is redistributed by convection

Thermal imaging diagnostics of high-current electron beams.

PubMed

Pushkarev, A; Kholodnaya, G; Sazonov, R; Ponomarev, D

2012-10-01

The thermal imaging diagnostics of measuring pulsed electron beam energy density is presented. It provides control of the electron energy spectrum and a measure of the density distribution of the electron beam cross section, the spatial distribution of electrons with energies in the selected range, and the total energy of the electron beam. The diagnostics is based on the thermal imager registration of the imaging electron beam thermal print in a material with low bulk density and low thermal conductivity. Testing of the thermal imaging diagnostics has been conducted on a pulsed electron accelerator TEU-500. The energy of the electrons was 300-500 keV, the density of the electron current was 0.1-0.4 kA/cm(2), the duration of the pulse (at half-height) was 60 ns, and the energy in the pulse was up to 100 J. To register the thermal print, a thermal imager Fluke-Ti10 was used. Testing showed that the sensitivity of a typical thermal imager provides the registration of a pulsed electron beam heat pattern within one pulse with energy density over 0.1 J/cm(2) (or with current density over 10 A/cm(2), pulse duration of 60 ns and electron energy of 400 keV) with the spatial resolution of 0.9-1 mm. In contrast to the method of using radiosensitive (dosimetric) materials, thermal imaging diagnostics does not require either expensive consumables, or plenty of processing time.

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

Raymund, T.D.

Recently, several tomographic techniques for ionospheric electron density imaging have been proposed. These techniques reconstruct a vertical slice image of electron density using total electron content data. The data are measured between a low orbit beacon satellite and fixed receivers located along the projected orbital path of the satellite. By using such tomographic techniques, it may be possible to inexpensively (relative to incoherent scatter techniques) image the ionospheric electron density in a vertical plane several times per day. The satellite and receiver geometry used to measure the total electron content data causes the data to be incomplete; that is, themore » measured data do not contain enough information to completely specify the ionospheric electron density distribution in the region between the satellite and the receivers. A new algorithm is proposed which allows the incorporation of other complementary measurements, such as those from ionosondes, and also includes ways to include a priori information about the unknown electron density distribution in the reconstruction process. The algorithm makes use of two-dimensional basis functions. Illustrative application of this algorithm is made to simulated cases with good results. The technique is also applied to real total electron content (TEC) records collected in Scandinavia in conjunction with the EISCAT incoherent scatter radar. The tomographic reconstructions are compared with the incoherent scatter electron density images of the same region of the ionosphere.« less

Optical pulse generation in a transistor laser via intra-cavity photon-assisted tunneling and excess base carrier redistribution

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

Feng, M.; Iverson, E. W.; Wang, C. Y.

2015-11-02

For a direct-gap semiconductor (e.g., a p-n junction), photon-assisted tunneling is known to exhibit a high nonlinear absorption. In a transistor laser, as discussed here, the coherent photons generated at the quantum well interact with the collector junction field and “assist” electron tunneling from base to collector, thus resulting in the nonlinear modulation of the laser and the realization of optical pulse generation. 1 and 2 GHz optical pulses are demonstrated in the transistor laser using collector voltage control.

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

Demin, V. A., E-mail: victordemin88@gmail.com; Blank, V. D.; Karaeva, A. R.

A new fully carbon nanocomposite material is synthesized by the immersion of carbon nanotubes in a fullerene solution in carbon disulfide. The presence of a dense layer of fullerene molecules on the outer nanotube surface is demonstrated by TEM and XPS. Fullerenes are redistributed on the nanotube surface during a long-term action of an electron beam, which points to the existence of a molecular bond between a nanotube and fullerenes. Theoretical calculations show that the formation of a fullerene shell begins with the attachment of one C{sub 60} molecule to a defect on the nanotube surface.

Pt L3,2-edge whiteline anomaly and its implications for the chemical behaviour of Pt 5d5/2 and 5d3/2 electronic states - a study of Pt-Au nanowires and nanoparticles

NASA Astrophysics Data System (ADS)

Sham, T. K.; Ward, M. J.; Murphy, M. W.; Liu, L. J.; Han, W. Q.

2013-04-01

We report the L3,2-edge whiteline anomaly observed in PtAu nanowire, PtAu and Pt nanoparticles deposited on Si nanowire, and their comparison with that of Pt metal. It is found that charge redistribution upon the formation of these materials can indeed be tracked with the L3,2 whiteline intensity. The implications of these findings are discussed.

Modulation of intersubband light absorption and interband photoluminescence in double GaAs/AlGaAs quantum wells under strong lateral electric fields

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

Balagula, R. M., E-mail: rmbal@spbstu.ru; Vinnichenko, M. Ya., E-mail: mvin@spbstu.ru; Makhov, I. S.

The effect of a lateral electric field on the mid-infrared absorption and interband photoluminescence spectra in double tunnel-coupled GaAs/AlGaAs quantum wells is studied. The results obtained are explained by the redistribution of hot electrons between quantum wells and changes in the space charge in the structure. The hot carrier temperature is determined by analyzing the intersubband light absorption and interband photoluminescence modulation spectra under strong lateral electric fields.

Formation of intermediate products during the resonance stepwise polarization of dibenzyl ketone and benzil molecules

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

Polevoi, A.V.; Matyuk, V.M.; Grigor'eva, G.A.

1987-07-01

The processes resulting in the intramolecular redistribution of energy in electronically excited S/sub ..pi pi..*/ states of dibenzyl ketone and benzil molecules have been investigated by laser mass spectrometry. The decisive role of dissociation under the conditions of the resonance stepwise photoionization of these molecules upon excitation by radiation with lambda = 266 nm has been demonstrated. The ionization potentials of the molecules and the appearance potentials of fragment ions from dibenzyl ketone and benzil have been determined on the basis of an analysis of photoionization efficiency curves.

Macro-carriers of plastic deformation of steel surface layers detected by digital image correlation

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

Kopanitsa, D. G., E-mail: kopanitsa@mail.ru; Ustinov, A. M., E-mail: artemustinov@mail.ru; Potekaev, A. I., E-mail: potekaev@spti.tsu.ru

2016-01-15

This paper presents a study of characteristics of an evolution of deformation fields in surface layers of medium-carbon low-alloy specimens under compression. The experiments were performed on the “Universal Testing Machine 4500” using a digital stereoscopic image processing system Vic-3D. A transition between stages is reflected as deformation redistribution on the near-surface layers. Electronic microscopy shows that the structure of the steel is a mixture of pearlite and ferrite grains. A proportion of pearlite is 40% and ferrite is 60%.

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

Sugiyama, Linda E.

The m/n = 1/1 helical ion density 'snake' located near the q = 1 magnetic surface in a toroidal, magnetically confined plasma arises naturally in resistive MHD, when the plasma density evolves separately from pressure. Nonlinear numerical simulations show that a helical density perturbation applied around q = 1 can form a quasi-steady state over q Greater-Than-Or-Equivalent-To 1 with T(tilde sign) of opposite average sign to n. Two principal outcomes depend on the magnitude of n/n and the underlying stability of the 1/1 internal kink mode. For a small q<1 central region, a moderate helical density drives a new, slowlymore » growing type of nonlinear 1/1 internal kink inside q<1, with small n and {nabla}p(tilde sign) Asymptotically-Equal-To {nabla}(nT(tilde sign)). The hot kink core moves away from, or perpendicular to, the high density region near q Asymptotically-Equal-To 1, preserving the snake density during a sawtooth crash. The mode resembles the early stage of heavy-impurity-ion snakes in ohmic discharges, including recent observations in Alcator C-Mod. For a larger, more unstable q<1 region, the helical density perturbation drives a conventional 1/1 kink where n aligns with T(tilde sign), leading to a rapid sawtooth crash. The crash redistributes the density to a localized helical concentration inside q Less-Than-Or-Equivalent-To 1, similar to experimentally observed snakes that are initiated by a sawtooth crash.« less

Solar powered biohydrogen production requires specific localization of the hydrogenase

DOE PAGES

Burroughs, Nigel J.; Boehm, Marko; Eckert, Carrie; ...

2014-09-04

Cyanobacteria contain a bidirectional [NiFe] hydrogenase which transiently produces hydrogen upon exposure of anoxic cells to light, potentially acting as a “valve” releasing excess electrons from the electron transport chain. However, its interaction with the photosynthetic electron transport chain remains unclear. By GFP-tagging the HoxF diaphorase subunit we show that the hydrogenase is thylakoid associated, comprising a population dispersed uniformly through the thylakoids and a subpopulation localized to discrete puncta in the distal thylakoid. Thylakoid localisation of both the HoxH and HoxY hydrogenase subunits is confirmed by immunogold electron microscopy. The diaphorase HoxE subunit is essential for recruitment to themore » dispersed thylakoid population, potentially anchoring the hydrogenase to the membrane, but aggregation to puncta occurs through a distinct HoxE-independent mechanism. Membrane association does not require NDH-1. Localization is dynamic on a scale of minutes, with anoxia and high light inducing a significant redistribution between these populations in favour of puncta. Lastly, since HoxE is essential for access to its electron donor, electron supply to the hydrogenase depends on a physiologically controlled localization, potentially offering a new avenue to enhance photosynthetic hydrogen production by exploiting localization/aggregation signals.« less

47 CFR 76.1909 - Redistribution control of unencrypted digital terrestrial broadcast content.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 4 2010-10-01 2010-10-01 false Redistribution control of unencrypted digital... Redistribution control of unencrypted digital terrestrial broadcast content. (a) For the purposes of this section, the terms unencrypted digital terrestrial broadcast content, EIT, PMT, broadcast flag, covered...

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

Verheest, Frank, E-mail: frank.verheest@ugent.be; School of Chemistry and Physics, University of KwaZulu-Natal, Durban 4000; Hellberg, Manfred A., E-mail: hellberg@ukzn.ac.za

The propagation of arbitrary amplitude electron-acoustic solitons and double layers is investigated in a plasma containing cold positive ions, cool adiabatic and hot isothermal electrons, with the retention of full inertial effects for all species. For analytical tractability, the resulting Sagdeev pseudopotential is expressed in terms of the hot electron density, rather than the electrostatic potential. The existence domains for Mach numbers and hot electron densities clearly show that both rarefactive and compressive solitons can exist. Soliton limitations come from the cool electron sonic point, followed by the hot electron sonic point, until a range of rarefactive double layers occurs.more » Increasing the relative cool electron density further yields a switch to compressive double layers, which ends when the model assumptions break down. These qualitative results are but little influenced by variations in compositional parameters. A comparison with a Boltzmann distribution for the hot electrons shows that only the cool electron sonic point limit remains, giving higher maximum Mach numbers but similar densities, and a restricted range in relative hot electron density before the model assumptions are exceeded. The Boltzmann distribution can reproduce neither the double layer solutions nor the switch in rarefactive/compressive character or negative/positive polarity.« less

Talbot-Lau x-ray deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments (invited).

PubMed

Valdivia, M P; Stutman, D; Stoeckl, C; Mileham, C; Begishev, I A; Theobald, W; Bromage, J; Regan, S P; Klein, S R; Muñoz-Cordovez, G; Vescovi, M; Valenzuela-Villaseca, V; Veloso, F

2016-11-01

Talbot-Lau X-ray deflectometry (TXD) has been developed as an electron density diagnostic for High Energy Density (HED) plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping were demonstrated for 25-29 J, 8-30 ps laser pulses using copper foil targets. Moiré pattern formation and grating survival were also observed using a copper x-pinch driven at 400 kA, ∼1 kA/ns. These results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

Talbot-Lau X-ray Deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments

DOE PAGES

Valdivia, M. P.; Stutman, D.; Stoeckl, C.; ...

2016-04-21

Talbot-Lau X-ray Deflectometry has been developed as an electron density diagnostic for High Energy Density plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping was demonstrated for 25-29 J, 8-30 ps laser pulses using copper foil targets. Moire pattern formation and grating survival was also observed using a copper x-pinch driven at 400 kA, ~1 kA/ns. Lastly, these results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.

PubMed

Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

2016-10-18

The equivalence of the molecular graphs emerging from the comparative analysis of the optimized and the promolecule electron densities in two hundred and twenty five unsubstituted hydrocarbons was recently demonstrated [Keyvani et al. Chem. Eur. J. 2016, 22, 5003]. Thus, the molecular graph of an optimized molecular electron density is not shaped by the formation of the C-H and C-C bonds. In the present study, to trace the fingerprint of the C-H and C-C bonds in the electron densities of the same set of hydrocarbons, the amount of electron density and its Laplacian at the (3, -1) critical points associated with these bonds are derived from both optimized and promolecule densities, and compared in a newly proposed comparative analysis. The analysis not only conforms to the qualitative picture of the electron density build up between two atoms upon formation of a bond in between, but also quantifies the resulting accumulation of the electron density at the (3, -1) critical points. The comparative analysis also reveals a unified mode of density accumulation in the case of 2318 studied C-H bonds, but various modes of density accumulation are observed in the case of 1509 studied C-C bonds and they are classified into four groups. The four emerging groups do not always conform to the traditional classification based on the bond orders. Furthermore, four C-C bonds described as exotic bonds in previous studies, for example the inverted C-C bond in 1,1,1-propellane, are naturally distinguished from the analysis. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Plasma density evolution in plasma opening switch obtained by a time-resolved sensitive He-Ne interferometer

NASA Astrophysics Data System (ADS)

Chen, Lin; Ren, Jing; Guo, Fan; Zhou, LiangJi; Li, Ye; He, An; Jiang, Wei

2014-03-01

To understand the formation process of vacuum gap in coaxial microsecond conduction time plasma opening switch (POS), we have made measurements of the line-integrated plasma density during switch operation using a time-resolved sensitive He-Ne interferometer. The conduction current and conduction time in experiments are about 120 kA and 1 μs, respectively. As a result, more than 85% of conduction current has been transferred to an inductive load with rise time of 130 ns. The radial dependence of the density is measured by changing the radial location of the line-of-sight for shots with the same nominal POS parameters. During the conduction phase, the line-integrated plasma density in POS increases at all radial locations over the gun-only case by further ionization of material injected from the guns. The current conduction is observed to cause a radial redistribution of the switch plasma. A vacuum gap forms rapidly in the plasma at 5.5 mm from the center conductor, which is consistent with the location where magnetic pressure is the largest, allowing current to be transferred from the POS to the load.

Work Hardening, Dislocation Structure, and Load Partitioning in Lath Martensite Determined by In Situ Neutron Diffraction Line Profile Analysis

NASA Astrophysics Data System (ADS)

Harjo, Stefanus; Kawasaki, Takuro; Tomota, Yo; Gong, Wu; Aizawa, Kazuya; Tichy, Geza; Shi, Zengmin; Ungár, Tamas

2017-09-01

A lath martensite steel containing 0.22 mass pct carbon was analyzed in situ during tensile deformation by high-resolution time-of-flight neutron diffraction to clarify the large work-hardening behavior at the beginning of plastic deformation. The diffraction peaks in plastically deformed states exhibit asymmetries as the reflection of redistributions of the stress and dislocation densities/arrangements in two lath packets: soft packet, where the dislocation glides are favorable, and hard packet, where they are unfavorable. The dislocation density was as high as 1015 m-2 in the as-heat-treated state. During tensile straining, the load and dislocation density became different between the two lath packets. The dislocation character and arrangement varied in the hard packet but hardly changed in the soft packet. In the hard packet, dislocations that were mainly screw-type in the as-heat-treated state became primarily edge-type and rearranged towards a dipole character related to constructing cell walls. The hard packet played an important role in the work hardening in martensite, which could be understood by considering the increase in dislocation density along with the change in dislocation arrangement.

Cytoskeletal Components Define Protein Location to Membrane Microdomains*

PubMed Central

Szymanski, Witold G.; Zauber, Henrik; Erban, Alexander; Gorka, Michal; Wu, Xu Na; Schulze, Waltraud X.

2015-01-01

The plasma membrane is an important compartment that undergoes dynamic changes in composition upon external or internal stimuli. The dynamic subcompartmentation of proteins in ordered low-density (DRM) and disordered high-density (DSM) membrane phases is hypothesized to require interactions with cytoskeletal components. Here, we systematically analyzed the effects of actin or tubulin disruption on the distribution of proteins between membrane density phases. We used a proteomic screen to identify candidate proteins with altered submembrane location, followed by biochemical or cell biological characterization in Arabidopsis thaliana. We found that several proteins, such as plasma membrane ATPases, receptor kinases, or remorins resulted in a differential distribution between membrane density phases upon cytoskeletal disruption. Moreover, in most cases, contrasting effects were observed: Disruption of actin filaments largely led to a redistribution of proteins from DRM to DSM membrane fractions while disruption of tubulins resulted in general depletion of proteins from the membranes. We conclude that actin filaments are necessary for dynamic movement of proteins between different membrane phases and that microtubules are not necessarily important for formation of microdomains as such, but rather they may control the protein amount present in the membrane phases. PMID:26091700

On the Inversion for Mass (Re)Distribution from Global (Time-Variable) Gravity Field

NASA Technical Reports Server (NTRS)

Chao, Benjamin F.

2004-01-01

The well-known non-uniqueness of the gravitational inverse problem states the following: The external gravity field, even if completely and exactly known, cannot Uniquely determine the density distribution of the body that produces the gravity field. This is an intrinsic property of a field that obeys the Laplace equation, as already treated in mathematical as well as geophysical literature. In this paper we provide conceptual insight by examining the problem in terms of spherical harmonic expansion of the global gravity field. By comparing the multipoles and the moments of the density function, we show that in 3-S the degree of knowledge deficiency in trying to inversely recover the density distribution from external gravity field is (n+l)(n+2)/2 - (2n+l) = n(n-1)/2 for each harmonic degree n. On the other hand, on a 2-D spherical shell we show via a simple relationship that the inverse solution of the surface density distribution is unique. The latter applies quite readily in the inversion of time-variable gravity signals (such as those observed by the GRACE space mission) where the sources over a wide range of the scales largely come from the Earth's Surface.

Modern Possibilities for Calculating Some Properties of Molecules and Crystals from the Experimental Electron Density

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

Stash, A.I.; Tsirelson, V.G.

2005-03-01

Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes itmore » possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.« less

Topology of the electron density of d0 transition metal compounds at subatomic resolution.

PubMed

Batke, Kilian; Eickerling, Georg

2013-11-14

Accurate X-ray diffraction experiments allow for a reconstruction of the electron density distribution of solids and molecules in a crystal. The basis for the reconstruction of the electron density is in many cases a multipolar expansion of the X-ray scattering factors in terms of spherical harmonics, a so-called multipolar model. This commonly used ansatz splits the total electron density of each pseudoatom in the crystal into (i) a spherical core, (ii) a spherical valence, and (iii) a nonspherical valence contribution. Previous studies, for example, on diamond and α-silicon have already shown that this approximation is no longer valid when ultrahigh-resolution diffraction data is taken into account. We report here the results of an analysis of the calculated electron density distribution in the d(0) transition metal compounds [TMCH3](2+) (TM = Sc, Y, and La) at subatomic resolution. By a detailed molecular orbital analysis, it is demonstrated that due to the radial nodal structure of the 3d, 4d, and 5d orbitals involved in the TM-C bond formation a significant polarization of the electron density in the inner electronic shells of the TM atoms is observed. We further show that these polarizations have to be taken into account by an extended multipolar model in order to recover accurate electron density distributions from high-resolution structure factors calculated for the title compounds.

Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules

NASA Astrophysics Data System (ADS)

Spinlove, K. E.; Vacher, M.; Bearpark, M.; Robb, M. A.; Worth, G. A.

2017-01-01

Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an electronic wavepacket. In a real molecule, this charge migration competes with charge transfer, whereby the nuclear motion also results in the re-distribution of charge. To study this competition, quantum dynamics simulations need to be performed. To break the exponential scaling of standard grid-based algorithms, approximate methods need to be developed that are efficient yet able to follow the coupled electronic-nuclear motion of these systems. Using a simple model Hamiltonian based on the ionisation of the allene molecule, the performance of different methods based on Gaussian Wavepackets is demonstrated.

Use of total electron content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coïsson, P.

In the presence of electron density gradients the thin shell approximation for the ionosphere, used together with a simple mapping function to convert slant total electron content (TEC) to vertical TEC, could lead to TEC conversion errors. These "mapping function errors" can therefore be used to detect the electron density gradients in the ionosphere. In the present work GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions. In particular the data corresponding to the geographic area of the American Sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the "coinciding pierce point technique". The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere. In addition, the possibility to assess an ionospheric shell height able to minimize the mapping function errors has been verified.

Experimental investigation of mode transitions in asymmetric capacitively coupled radio-frequency Ne and CF4 plasmas

NASA Astrophysics Data System (ADS)

Liu, Gang-Hu; Liu, Yong-Xin; Bai, Li-Shui; Zhao, Kai; Wang, You-Nian

2018-02-01

The dependence of the electron density and the emission intensity on external parameters during the transitions of the electron power absorption mode is experimentally studied in asymmetric electropositive (neon) and electronegative (CF4) capacitively coupled radio-frequency plasmas. The spatio-temporal distribution of the emission intensity is measured with phase resolved optical emission spectroscopy and the electron density at the discharge center is measured by utilizing a floating hairpin probe. In neon discharge, the emission intensity increases almost linearly with the rf voltage at all driving frequencies covered here, while the variation of the electron density with the rf voltage behaves differently at different driving frequencies. In particular, the electron density increases linearly with the rf voltage at high driving frequencies, while at low driving frequencies the electron density increases slowly at the low-voltage side and, however, grows rapidly, when the rf voltage is higher than a certain value, indicating a transition from α to γ mode. The rf voltage, at which the mode transition occurs, increases with the decrease of the driving frequency/the working pressure. By contrast, in CF4 discharge, three different electron power absorption modes can be observed and the electron density and emission intensity do not exhibit a simple dependence on the rf voltage. In particular, the electron density exhibits a minimum at a certain rf voltage when the electron power absorption mode is switching from drift-ambipolar to the α/γ mode. A minimum can also be found in the emission intensity at a higher rf voltage when a discharge is switching into the γ mode.

Marshall N. Rosenbluth Outstanding Doctoral Thesis Award Talk: Simultaneous Measurement of Electron Temperature and Density Fluctuations in the Core of DIII-D Plasmas

NASA Astrophysics Data System (ADS)

White, A. E.

2009-11-01

Multi-field fluctuation measurements provide opportunities for rigorous comparison between experiment and nonlinear gyrokinetic turbulence simulations. A unique set of diagnostics on DIII-D allows for simultaneous study of local, long-wavelength (0 < kθρs< 0.5) electron temperature and density fluctuations in the core plasma (0.4 < ρ< 0.8). Previous experiments in L-mode indicate that normalized electron temperature fluctuation levels (40 < f < 400,kHz) increase with radius from ˜0.4% at ρ= 0.5 to ˜2% at ρ=0.8, similar to simultaneously measured density fluctuations. Electron cyclotron heating (ECH) is used to increase Te, which increases electron temperature fluctuation levels and electron heat transport in the experiments. In contrast, long wavelength density fluctuation levels change very little. The different responses are consistent with increased TEM drive relative to ITG-mode drive. A new capability at DIII-D is the measurement of phase angle between electron temperature and density fluctuations using coupled correlation electron cyclotron emission radiometer and reflectometer diagnostics. Linear and nonlinear GYRO runs have been used to design validation experiments that focus on measurements of the phase angle. GYRO shows that if Te and ∇Te increase 50% in a beam-heated L-mode plasma (ρ=0.5), then the phase angle between electron temperature and density fluctuations decreases 30%-50% and electron temperature fluctuation levels increase a factor of two more than density fluctuations. Comparisons between these predictions and experimental results will be presented.

Phosphorus and carrier density of heavily n-type doped germanium

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

Takinai, K.; Wada, K.

2016-05-14

The threshold current density of n-type, tensile-strained Ge lasers strongly depends on the electron density. Although optical net gain analyses indicate that the optimum electron density should be on the order of 1 × 10{sup 20} cm{sup −3} to get the lowest threshold, it is not a simple task to increase the electron density beyond the mid range of 10{sup 19} cm{sup −3}. The present paper analyzes the phenomenon where electron density is not proportional to phosphorus donor density, i.e., “saturation” phenomenon, by applying the so-called amphoteric defect model. The analyses indicate that the saturation phenomenon can be well explained by the charge compensationmore » between the phosphorus donors (P{sup +}) and doubly negative charged Ge vacancies (V{sup 2−}).« less

Viking Doppler noise used to determine the radial dependence of electron density in the extended corona

NASA Technical Reports Server (NTRS)

Berman, A. L.; Wackley, J. A.; Rockwell, S. T.; Kwan, M.

1977-01-01

The common form for radial dependence of electron density in the extended corona is given. By assuming proportionality between Doppler noise and integrated signal path electron density, Viking Doppler noise can be used to solve for a numerical value of X.

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

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

Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

2015-06-14

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

Brain Tissue Compartment Density Estimated Using Diffusion-Weighted MRI Yields Tissue Parameters Consistent With Histology

PubMed Central

Sepehrband, Farshid; Clark, Kristi A.; Ullmann, Jeremy F.P.; Kurniawan, Nyoman D.; Leanage, Gayeshika; Reutens, David C.; Yang, Zhengyi

2015-01-01

We examined whether quantitative density measures of cerebral tissue consistent with histology can be obtained from diffusion magnetic resonance imaging (MRI). By incorporating prior knowledge of myelin and cell membrane densities, absolute tissue density values were estimated from relative intra-cellular and intra-neurite density values obtained from diffusion MRI. The NODDI (neurite orientation distribution and density imaging) technique, which can be applied clinically, was used. Myelin density estimates were compared with the results of electron and light microscopy in ex vivo mouse brain and with published density estimates in a healthy human brain. In ex vivo mouse brain, estimated myelin densities in different sub-regions of the mouse corpus callosum were almost identical to values obtained from electron microscopy (Diffusion MRI: 42±6%, 36±4% and 43±5%; electron microscopy: 41±10%, 36±8% and 44±12% in genu, body and splenium, respectively). In the human brain, good agreement was observed between estimated fiber density measurements and previously reported values based on electron microscopy. Estimated density values were unaffected by crossing fibers. PMID:26096639

Self-injection of electrons in a laser-wakefield accelerator by using longitudinal density ripple

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

Dahiya, Deepak; Sharma, A. K.; Sajal, Vivek

By introducing a longitudinal density ripple (periodic modulation in background plasma density), we demonstrate self-injection of electrons in a laser-wakefield accelerator. The wakefield driven plasma wave, in presence of density ripple excites two side band waves of same frequency but different wave numbers. One of these side bands, having smaller phase velocity compared to wakefield driven plasma wave, preaccelerates the background plasma electrons. Significant number of these preaccelerated electrons get trapped in the laser-wakefield and further accelerated to higher energies.

Density functional theory and an experimentally-designed energy functional of electron density.

PubMed

Miranda, David A; Bueno, Paulo R

2016-09-21

We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.

7 CFR 247.24 - Recovery and redistribution of caseload and administrative funds.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 4 2010-01-01 2010-01-01 false Recovery and redistribution of caseload and...) FOOD AND NUTRITION SERVICE, DEPARTMENT OF AGRICULTURE CHILD NUTRITION PROGRAMS COMMODITY SUPPLEMENTAL FOOD PROGRAM § 247.24 Recovery and redistribution of caseload and administrative funds. (a) May FNS...

Redistribution on the thallium scan in myocardial sarcoidosis: concise communication

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

Makler, P.T.; Lavine, S.J.; Denenberg, B.S.

1981-05-01

Resting and redistribution thallium studies were performed in four young patients with sarcoidosis to evaluate the possibility of myocardial involvement. In each case the resting scan showed marked defects that resolved on the redistribution studies. In a different patient population, these results would have implied significant coronary artery disease.

45 CFR 98.64 - Reallotment and redistribution of funds.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 45 Public Welfare 1 2012-10-01 2012-10-01 false Reallotment and redistribution of funds. 98.64 Section 98.64 Public Welfare DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL ADMINISTRATION CHILD CARE AND DEVELOPMENT FUND Financial Management § 98.64 Reallotment and redistribution of funds. (a) According to the...

45 CFR 98.64 - Reallotment and redistribution of funds.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 45 Public Welfare 1 2010-10-01 2010-10-01 false Reallotment and redistribution of funds. 98.64 Section 98.64 Public Welfare DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL ADMINISTRATION CHILD CARE AND DEVELOPMENT FUND Financial Management § 98.64 Reallotment and redistribution of funds. (a) According to the...

45 CFR 98.64 - Reallotment and redistribution of funds.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 45 Public Welfare 1 2013-10-01 2013-10-01 false Reallotment and redistribution of funds. 98.64 Section 98.64 Public Welfare DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL ADMINISTRATION CHILD CARE AND DEVELOPMENT FUND Financial Management § 98.64 Reallotment and redistribution of funds. (a) According to the...

Evolution of Field-Aligned Electron and Ion Densities From Whistler Mode Radio Soundings During Quiet to Moderately Active Period and Comparisons With SAMI2 Simulations

NASA Astrophysics Data System (ADS)

Reddy, A.; Sonwalkar, V. S.; Huba, J. D.

2018-02-01

Knowledge of field-aligned electron and ion distributions is necessary for understanding the physical processes causing variations in field-aligned electron and ion densities. Using whistler mode sounding by Radio Plasma Imager/Imager for Magnetopause-to-Aurora Global Exploration (RPI/IMAGE), we determined the evolution of dayside electron and ion densities along L ˜ 2 and L ˜ 3 (90-4,000 km) during a 7 day (21-27 November 2005) geomagnetically quiet to moderately active period. Over this period the O+/H+ transition height was ˜880 ± 60 km and ˜1000 ± 100 km, respectively, at L ˜ 2 and L ˜ 3. The electron density varied in a complex manner; it was different at L ˜ 2 and L ˜ 3 and below and above the O+/H+ transition height. The measured electron and ion densities are consistent with those from Challenging Minisatellite Payload (CHAMP) and Defense Meteorological Satellite Program (DMSP) and other past measurements, but they deviated from bottomside sounding and International Reference Ionosphere (IRI) 2012 empirical model results. Using SAMI2 (Naval Research Laboratory (NRL) ionosphere model) with reasonably adjusted values of inputs (neutral densities, winds, electric fields, and photoelectron heating), we simulated the evolution of O+/H+ transition height and field-aligned electron and ion densities so that a fair agreement was obtained between the simulation results and observations. Simulation studies indicated that reduced neutral densities (H and/or O) with time limited O+-H charge exchange process. This reduction in neutral densities combined with changes in neutral winds and plasma temperature led to the observed variations in the electron and ion densities. The observation/simulation method presented here can be extended to investigate the role of neutral densities and composition, disturbed winds, and prompt penetration electric fields in the storm time ionosphere/plasmasphere dynamics.

Excitation of propagating magnetization waves by microstrip antennas

NASA Astrophysics Data System (ADS)

Dmitriev, V. F.; Kalinikos, B. A.

1988-11-01

We discuss the self-consistent theory of excitation of dipole-exchange magnetization waves by microstrip antennas in a metal-dielectric-ferrite-dielectric-metal stratified structure, magnetized under an arbitrary angle to the surface. Spin-wave Green's functions are derived, describing the response of the spin-system to a spatially inhomogeneous varying magnetic field. The radiative resistance of microstrip antenna is calculated. In this case the distribution of surface current density in the antenna is found on the basis of the analytic solution of a singular integral equation. The nature of the effect of metallic screens and redistributed surface current densities in the antenna on the frequency dependence of the resistive radiation is investigated. Approximate relations are obtained, convenient for practical calculations of radiative resistance of microstrip antennas both in a free and in a screened ferromagnetic film. The theoretical calculations are verified by data of experiments carried out on monocrystalline films of iron-yttrium garnet.

First-Principles and Thermodynamic Simulation of Elastic Stress Effect on Energy of Hydrogen Dissolution in Alpha Iron

NASA Astrophysics Data System (ADS)

Rakitin, M. S.; Mirzoev, A. A.; Mirzaev, D. A.

2018-04-01

Mobile hydrogen, when dissolving in metals, redistributes due to the density gradients and elastic stresses, and enables destruction processes or phase transformations in local volumes of a solvent metal. It is rather important in solid state physics to investigate these interactions. The first-principle calculations performed in terms of the density functional theory, are used for thermodynamic simulation of the elastic stress effect on the energy of hydrogen dissolution in α-Fe crystal lattice. The paper presents investigations of the total energy of Fe-H system depending on the lattice parameter. As a result, the relation is obtained between the hydrogen dissolution energy and stress. A good agreement is shown between the existing data and simulation results. The extended equation is suggested for the chemical potential of hydrogen atom in iron within the local stress field. Two parameters affecting the hydrogen distribution are compared, namely local stress and phase transformations.

Characterization of an F-center in an alkali halide cluster

NASA Astrophysics Data System (ADS)

Bader, R. F. W.; Platts, J. A.

1997-11-01

The removal of a fluorine atom from its central position in a cubiclike Li14F13+ cluster creates an F-center vacancy that may or may not be occupied by the remaining odd electron. The topology exhibited by the electron density in Li14F12+, the F-center cluster, enables one to make a clear distinction between the two possible forms that the odd electron can assume. If it possesses a separate identity, then a local maximum in the electron density will be found within the vacancy and the F-center will behave quantum mechanically as an open system, bounded by a surface of local zero flux in the gradient vector field of the electron density. If, however, the density of the odd electron is primarily delocalized onto the neighboring ions, then a cage critical point, a local minimum in the density, will be found at the center of the vacancy. Without an associated local maximum, the vacancy has no boundary and is undefined. Self-consistent field (SCF) calculations with geometry optimization of the Li14F13+ cluster and of the doublet state of Li14F12+ show that the creation of the central vacancy has only a minor effect upon the geometry of the cluster, the result of a local maximum in the electron density being formed within the vacancy. Thus the F-center is the physical manifestation of a non-nuclear attractor in the electron density. It is consequently a proper open system with a definable set of properties, the most characteristic being its low kinetic energy per electron. In addition to determining the properties of the F-center, the effect of its formation on the energies, volumes, populations, both electron and spin, and electron localizations of the ions in the cluster are determined.

Cyclic evolution of the electron temperature and density in dusty low-pressure radio frequency plasmas with pulsed injection of hexamethyldisiloxane

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

Garofano, V.; Stafford, L., E-mail: luc.stafford@umontreal.ca, E-mail: kremena.makasheva@laplace.univ-tlse.fr; Despax, B.

2015-11-02

Optical emission spectroscopy was used to analyze the very-low-frequency cyclic evolution of the electron energy and density caused by repetitive formation and loss of dust nanoparticles in argon plasmas with pulsed injection of hexamethyldisiloxane (HMDSO, [CH{sub 3}]{sub 6}Si{sub 2}O). After elaborating a Boltzmann diagram for Ar high-lying levels and a collisional-radiative model for Ar 2p (Paschen notation) states, temperatures characterizing the low- and high-energy parts of the electron population were calculated. Relative electron densities were also estimated from relative line emission intensities. Both temperatures increase when the dust occupation increases, and then decrease when dust is lost. The opposite trendmore » was observed for the electron density. Such cyclic behaviors of the electron energy and electron density in the HMDSO-containing plasmas are in good agreement with the evolution processes in dusty plasmas, in which the formation of negative ions followed by an electron attachment on the surfaces of the nanoparticles is a critical phenomenon driving dust growth.« less

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

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Robust Estimation of Electron Density From Anatomic Magnetic Resonance Imaging of the Brain Using a Unifying Multi-Atlas Approach

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

Ren, Shangjie; Department of Radiation Oncology, Stanford University School of Medicine, Palo Alto, California; Hara, Wendy

Purpose: To develop a reliable method to estimate electron density based on anatomic magnetic resonance imaging (MRI) of the brain. Methods and Materials: We proposed a unifying multi-atlas approach for electron density estimation based on standard T1- and T2-weighted MRI. First, a composite atlas was constructed through a voxelwise matching process using multiple atlases, with the goal of mitigating effects of inherent anatomic variations between patients. Next we computed for each voxel 2 kinds of conditional probabilities: (1) electron density given its image intensity on T1- and T2-weighted MR images; and (2) electron density given its spatial location in a referencemore » anatomy, obtained by deformable image registration. These were combined into a unifying posterior probability density function using the Bayesian formalism, which provided the optimal estimates for electron density. We evaluated the method on 10 patients using leave-one-patient-out cross-validation. Receiver operating characteristic analyses for detecting different tissue types were performed. Results: The proposed method significantly reduced the errors in electron density estimation, with a mean absolute Hounsfield unit error of 119, compared with 140 and 144 (P<.0001) using conventional T1-weighted intensity and geometry-based approaches, respectively. For detection of bony anatomy, the proposed method achieved an 89% area under the curve, 86% sensitivity, 88% specificity, and 90% accuracy, which improved upon intensity and geometry-based approaches (area under the curve: 79% and 80%, respectively). Conclusion: The proposed multi-atlas approach provides robust electron density estimation and bone detection based on anatomic MRI. If validated on a larger population, our work could enable the use of MRI as a primary modality for radiation treatment planning.« less

Experimental charge density analysis of a gallium(I) N-heterocyclic carbene analogue.

PubMed

Overgaard, Jacob; Jones, Cameron; Dange, Deepak; Platts, James A

2011-09-05

The experimental electron density of the only known example of a four-membered Ga(I) N-heterocyclic carbene analogue has been determined by multipole modeling of 90 K X-ray diffraction data and compared to theoretical data. In order to obtain a satisfactory model, it is necessary to modify the radial dependency of the core electrons of Ga using two separate scaling parameters for s,p- and d-electrons. Evidence for significant lone-pair density on Ga is found in the electron density and derived properties despite the partial positive charge of this atom. Static deformation density and molecular electrostatic potential clearly show a directional lone pair on Ga, whereas the Laplacian of the total electron density does not; this feature is, however, present in the Laplacian of the valence-only density. The Ga center also acts as an acceptor in four intramolecular C-H···Ga contacts, whose nature is probed by density properties. Substantial covalent character is apparent in the Ga-N bonds, but no sign of donation from filled N p-orbitals to empty Ga p-orbitals is found, whereas π-delocalization over the organic ligand is evident. This study highlights the utility of experimental charge density analysis as a technique to investigate the unusual bonding and electronic characteristics of low oxidation state/low coordinate p-block complexes.

Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.

PubMed

Sirjoosingh, Andrew; Hammes-Schiffer, Sharon

2011-03-24

The distinction between proton-coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms is important for the characterization of many chemical and biological processes. PCET and HAT mechanisms can be differentiated in terms of electronically nonadiabatic and adiabatic proton transfer, respectively. In this paper, quantitative diagnostics to evaluate the degree of electron-proton nonadiabaticity are presented. Moreover, the connection between the degree of electron-proton nonadiabaticity and the physical characteristics distinguishing PCET from HAT, namely, the extent of electronic charge redistribution, is clarified. In addition, a rigorous diabatization scheme for transforming the adiabatic electronic states into charge-localized diabatic states for PCET reactions is presented. These diabatic states are constructed to ensure that the first-order nonadiabatic couplings with respect to the one-dimensional transferring hydrogen coordinate vanish exactly. Application of these approaches to the phenoxyl-phenol and benzyl-toluene systems characterizes the former as PCET and the latter as HAT. The diabatic states generated for the phenoxyl-phenol system possess physically meaningful, localized electronic charge distributions that are relatively invariant along the hydrogen coordinate. These diabatic electronic states can be combined with the associated proton vibrational states to generate the reactant and product electron-proton vibronic states that form the basis of nonadiabatic PCET theories. Furthermore, these vibronic states and the corresponding vibronic couplings may be used to calculate rate constants and kinetic isotope effects of PCET reactions.

Teaching Chemistry with Electron Density Models.

ERIC Educational Resources Information Center

Shusterman, Gwendolyn P.; Shusterman, Alan J.

1997-01-01

Describes a method for teaching electronic structure and its relevance to chemical phenomena that relies on computer-generated three-dimensional models of electron density distributions. Discusses the quantum mechanical background needed and presents ways of using models of electronic ground states to teach electronic structure, bonding concepts,…

Peculiarities of electron density distribution in bismuth chalcogenides, iron pnictides, cuprates and related unconventional superconductors

NASA Astrophysics Data System (ADS)

Orlov, V. G.; Sergeev, G. S.

2018-05-01

With the aim to reveal the origin of instabilities in the electron subsystem of unconventional superconductors, such as stripes or nematic symmetry breaking, electron band structure calculations were performed for a number of bismuth chalcogenides, bismuth oxide, iron pnictides, as well as for Bi2Sr2CaCu2O8, YBa2Cu3O7 and La2CuO4. It was found that bond critical points in the electron density distribution ρ(r) of all the studied compounds were characterized by positive sign of electron density Laplacian evidencing on depletion of electron charge from the area of bond critical points. A correlation was found between the Tc and the value of electron density Laplacian in the strongest bond critical points of superconductors and related substances.

Uncovering the nonadiabatic response of geosynchronous electrons to geomagnetic disturbance

USGS Publications Warehouse

Gannon, Jennifer; Elkington, Scot R.; Onsager, Terrance G.

2012-01-01

We describe an energy spectrum method for scaling electron integral flux, which is measured at a constant energy, to phase space density at a constant value of the first adiabatic invariant which removes much of the variation due to reversible adiabatic effects. Applying this method to nearly a solar cycle (1995 - 2006) of geosynchronous electron integral flux (E>2.0MeV) from the GOES satellites, we see that much of the diurnal variation in electron phase space density at constant energy can be removed by the transformation to phase space density at constant μ (4000 MeV/G). This allows us a clearer picture of underlying non-adiabatic electron population changes due to geomagnetic activity. Using scaled phase space density, we calculate the percentage of geomagnetic storms resulting in an increase, decrease or no change in geosynchronous electrons as 38%, 7%, and 55%, respectively. We also show examples of changes in the electron population that may be different than the unscaled fluxes alone suggest. These examples include sudden electron enhancements during storms which appear during the peak of negative Dst for μ-scaled phase space density, contrary to the slow increase seen during the recovery phase for unscaled phase space density for the same event.

Experimental investigations of driving frequency effect in low-pressure capacitively coupled oxygen discharges

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

Liu, Jia; Liu, Yong-Xin; Liu, Gang-Hu

2015-04-14

The effect of driving frequency on the electron density is investigated in low-pressure capacitively coupled oxygen plasmas by utilizing a floating hairpin probe. The power absorbed by the plasma is investigated and it is found that the power lost in the matching network can reach 50% or higher under certain conditions. The effect of driving frequency on the electron density is studied from two aspects, i.e., constant absorbed power and electrode voltage. In the former case, the electron density increases with the driving frequency increasing from 13.56 to 40.68 MHz and slightly changes depending on the gas pressures with the frequencymore » further increasing to 100 MHz. In the latter case, the electron density rapidly increases when the driving frequency increases from 13.56 to 40.68 MHz, and then decreases with the frequency further increasing to 100 MHz. The electron series resonance is observed at 40.68 MHz and can be attributed to the higher electron density. And the standing wave effect also plays an important role in increasing electron density at 100 MHz and 2.6 Pa.« less

The impact of spherical symmetry assumption on radio occultation data inversion in the ionosphere: An assessment study

NASA Astrophysics Data System (ADS)

Shaikh, M. M.; Notarpietro, R.; Nava, B.

2014-02-01

'Onion-peeling' is a very common technique used to invert Radio Occultation (RO) data in the ionosphere. Because of the implicit assumption of spherical symmetry for the electron density (N(e)) distribution in the ionosphere, the standard Onion-peeling algorithm could give erroneous concentration values in the retrieved electron density profile. In particular, this happens when strong horizontal ionospheric electron density gradients are present, like for example in the Equatorial Ionization Anomaly (EIA) region during high solar activity periods. In this work, using simulated RO Total Electron Content (TEC) data computed by means of the NeQuick2 ionospheric electron density model and ideal RO geometries, we tried to formulate and evaluate an asymmetry level index for quasi-horizontal TEC observations. The asymmetry index is based on the electron density variation that a signal may experience along its path (satellite to satellite link) in a RO event and is strictly dependent on the occultation geometry (e.g. azimuth of the occultation plane). A very good correlation has been found between the asymmetry index and errors related to the inversion products, in particular those concerning the peak electron density NmF2 estimate and the Vertical TEC (VTEC) evaluation.

Orbital order and effective mass enhancement in t2 g two-dimensional electron gases

NASA Astrophysics Data System (ADS)

Tolsma, John; Principi, Alessandro; Polini, Marco; MacDonald, Allan

2015-03-01

It is now possible to prepare d-electron two-dimensional electron gas systems that are confined near oxide heterojunctions and contain t2 g electrons with a density much smaller than one electron per metal atom. I will discuss a generic model that captures all qualitative features of electron-electron interaction physics in t2 g two-dimensional electron gas systems, and the use of a GW approximation to explore t2 g quasiparticle properties in this new context. t2 g electron gases contain a high density isotropic light mass xy component and low-density xz and yz anisotropic components with light and heavy masses in orthogonal directions. The high density light mass band screens interactions within the heavy bands. As a result the wave vector dependence of the self-energy is reduced and the effective mass is increased. When the density in the heavy bands is low, the difference in anisotropy between the two heavy bands favors orbital order. When orbital order does not occur, interactions still reshape the heavy-band Fermi surfaces. I will discuss these results in the context of recently reported magnetotransport experiments.

Effects of meteoric smoke particles on the D region ion chemistry

NASA Astrophysics Data System (ADS)

Baumann, Carsten; Rapp, Markus; Anttila, Milla; Kero, Antti; Verronen, Pekka T.

2015-12-01

This study focuses on meteor smoke particle (MSP) induced effects on the D region ion chemistry. Hereby, MSPs, represented with an 11 bin size distribution, have been included as an active component into the Sodankyä Ion and Neutral Chemistry model. By doing that, we model the diurnal variation of the negatively and positively charged MSPs as well as ions and the electron density under quiet ionospheric conditions. Two distinct points in time are studied in more detail, i.e., one for sunlit conditions (Solar zenith angle is 72°) and one for dark conditions (Solar zenith angle is 103°). We find nightly decrease of free electrons and negative ions, the positive ion density is enhanced at altitudes above 80 km and reduced below. During sunlit conditions the electron density is enhanced between 60 and 70 km altitude, while there is a reduction in negative and positive ions densities. In general, the MSP influence on the ion chemistry is caused by changes in the electron density. On the one hand, these changes occur due to nightly electron scavenging by MSPs resulting in a reduced electron-ion recombination. As a consequence positive ion density increase, especially water cluster ions are highly affected. On the other hand, the electron density is slightly increased during daytime by a MSP-related production due to solar radiation. Thus, more electrons attach to neutrals and short-lived negative ions increase in number density. The direct attachment of ions to MSPs is a minor process, but important for long living ions.

Variations of plasmaspheric field-aligned electron and ion densities (90-4000 km) during quiet to moderately active (Kp < 4) geomagnetic conditions

NASA Astrophysics Data System (ADS)

Sonwalkar, V. S.; Reddy, A.

2017-12-01

Variation in field-aligned electron and ion densities as a function of geomagnetic activity are important parameters in the physics of the thermosphere-ionosphere-magnetosphere coupling. Using whistler mode sounding from IMAGE, we report variations in field-aligned electron density and O+/H+ transition height (HT) during two periods (16-23 Aug 2005; 24 Sep-06 Oct 2005) when geomagnetic conditions were quiet (maximum Kp in the past 24 hours, Kpmax,24 ≤ 2) to moderately active (2 < Kpmax,24 <4). The measurements were obtained in the L=1.7 to 3.3 range (90- 4000 km, 13 or 15 MLT). Our results show that, under similar geomagnetic activity, at similar L-shells but with different geographic longitudes and MLTs, the O+/H+ transition height varied within ±12% of 1100 km at L 2 and within ±8% of 1350 km at L 3. The electron densities along flux tubes varied within 30% and 20%, respectively, below (including F2 peak) and above HT. With increasing L shell: (a) O+/H+ transition height increased; (b) electron density variations below HT including F2 peak showed no trend; (c) electron density above HT decreased. For flux tubes at similar longitudes, L-shells, and MLT's, relative to quiet time, during moderate geomagnetic activity: (1) O+/H+ transition height was roughly same; (2) electron density variations below HT showed no trend; (3) electron density above HT increased ( 10-40 %). The measured electron density is in agreement with in situ measurements from CHAMP (350 km) and DMSP (850 km) and past space borne (e. g., ISIS) measurements but the F2 peak density is a factor of 2 lower relative to that measured by ground ionosondes and that predicted by IRI-2012 empirical model. The measured transition height is consistent with OGO 4, Explorer 31, and C/NOFS measurements but is lower than that from IRI-2012. The observed variations in electron density at F2 peak are consistent with past work and are attributed to solar, geomagnetic, and meteorological causes [e. g. Risibeth and Mendillo, 2001; Forbes et al., 2000]. To the best of our knowledge, variations in field-aligned electron density above transition height at mid-latitudes during quiet to moderately active periods have not been reported in the past. Further investigation using physics based models (e. g., SAMI3) is required to explain the observed variations.

Talbot-Lau x-ray deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments (invited)

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

Valdivia, M. P., E-mail: mpvaldivia@pha.jhu.edu; Stutman, D.; Stoeckl, C.

2016-11-15

Talbot-Lau X-ray deflectometry (TXD) has been developed as an electron density diagnostic for High Energy Density (HED) plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping were demonstrated for 25–29 J, 8–30 ps laser pulses using copper foil targets. Moiré pattern formation and grating survival were also observed using a copper x-pinch driven at 400 kA, ∼1 kA/ns. These results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

Electron density measurements in STPX plasmas

NASA Astrophysics Data System (ADS)

Clark, Jerry; Williams, R.; Titus, J. B.; Mezonlin, E. D.; Akpovo, C.; Thomas, E.

2017-10-01

Diagnostics have been installed to measure the electron density of Spheromak Turbulent Physics Experiment (STPX) plasmas at Florida A. & M. University. An insertable probe, provided by Auburn University, consisting of a combination of a triple-tipped Langmuir probe and a radial array consisting of three ion saturation current / floating potential rings has been installed to measure instantaneous plasma density, temperature and plasma potential. As the ramp-up of the experimental program commences, initial electron density measurements from the triple-probe show that the electron density is on the order of 1019 particles/m3. For a passive measurement, a CO2 interferometer system has been designed and installed for measuring line-averaged densities and to corroborate the Langmuir measurements. We describe the design, calibration, and performance of these diagnostic systems on large volume STPX plasmas.

Using Satellite Radio-Sounding Data to Investigate Variations in the Earth's Topside Ionosphere Electron Density Profiles in the Polar Regions

NASA Astrophysics Data System (ADS)

Detweiler, L. G.; Glocer, A.; Benson, R. F.; Fung, S. F.

2016-12-01

In order to investigate and understand the role that different drivers play on the electron density altitude profile in the topside ionosphere of the polar regions, we used satellite radio-sounding data collected during the 1960s, 1970s, and 1980s to construct a series of graphs of electron density as a function of altitude and solar zenith angle. These data were gathered by the swept-frequency topside sounders from four of the satellites from the International Satellites for Ionospheric Studies (ISIS) program: Alouette 1 and 2, and ISIS 1 and 2, and were obtained from the NASA Space Physics Data Facility. In order to control for phenomenon known to effect electron density, we restricted our data set to data collected during a specific DST range (between -10 and 40 nT), and roughly constant solar radio flux values (between 40 and 90 W*m-2*Hz-1). To look at the effect of electron precipitation, we examine two separate cases, one above an invariant latitude of 60°, which includes precipitation, and one above 75°, which excludes precipitation. Under these restrictions we gathered a total of 407,500 altitude, solar zenith angle, and electron density data pairs. We then sorted these data pairs into bins of altitude and solar zenith angle, and present graphs of the medians of these binned data. We then fit our binned data to an exponential function representing hydrostatic equilibrium in the ionosphere presented in Kitamura et. al [2011]. We present graphs which show how well this best fit equation fits our data. Our results clearly show the strong dependence of electron density with respect to solar zenith angle, and demonstrates that electron precipitation can also influence the electron density profile, particularly on the nightside. We also examine how seasonal effects, via differences in the neutral thermosphere, can affect the electron density profiles. This study provides a climatological picture of what drives the topside electron density profile in the polar regions, and could be useful in future studies for model validation.

First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments.

PubMed

Deutsch, Maxime; Gillon, Béatrice; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Souhassou, Mohamed

2014-05-01

Since the 1980s it has been possible to probe crystallized matter, thanks to X-ray or neutron scattering techniques, to obtain an accurate charge density or spin distribution at the atomic scale. Despite the description of the same physical quantity (electron density) and tremendous development of sources, detectors, data treatment software etc., these different techniques evolved separately with one model per experiment. However, a breakthrough was recently made by the development of a common model in order to combine information coming from all these different experiments. Here we report the first experimental determination of spin-resolved electron density obtained by a combined treatment of X-ray, neutron and polarized neutron diffraction data. These experimental spin up and spin down densities compare very well with density functional theory (DFT) calculations and also confirm a theoretical prediction made in 1985 which claims that majority spin electrons should have a more contracted distribution around the nucleus than minority spin electrons. Topological analysis of the resulting experimental spin-resolved electron density is also briefly discussed.

Soil quality and water redistribution influences on plant production over low hillslopes on reclaimed mined land

USDA-ARS?s Scientific Manuscript database

A basic part of soils’ delivery of ecosystem services is the interaction between plant growth response to soil quality (SQ) factors at point scale and water redistribution effects at hillslope scale. To study the influence of SQ-indicator properties and water redistribution, we examined hillslope pr...

7 CFR 247.24 - Recovery and redistribution of caseload and administrative funds.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 7 Agriculture 4 2013-01-01 2013-01-01 false Recovery and redistribution of caseload and... FOOD PROGRAM § 247.24 Recovery and redistribution of caseload and administrative funds. (a) May FNS... agency must use 95 percent of its original caseload allocation to be eligible for additional caseload...

7 CFR 247.24 - Recovery and redistribution of caseload and administrative funds.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 7 Agriculture 4 2014-01-01 2014-01-01 false Recovery and redistribution of caseload and... FOOD PROGRAM § 247.24 Recovery and redistribution of caseload and administrative funds. (a) May FNS... agency must use 95 percent of its original caseload allocation to be eligible for additional caseload...

7 CFR 247.24 - Recovery and redistribution of caseload and administrative funds.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 7 Agriculture 4 2012-01-01 2012-01-01 false Recovery and redistribution of caseload and... FOOD PROGRAM § 247.24 Recovery and redistribution of caseload and administrative funds. (a) May FNS... agency must use 95 percent of its original caseload allocation to be eligible for additional caseload...

Development Planning and Population Growth and Redistribution in the Republic of Iraq.

ERIC Educational Resources Information Center

El Attar, M. E.; Salman, A. D.

Utilizing the 1947, 1957, and l965 census data and the 1970 preliminary population count, the relationship between population growth and redistribution and development planning in Iraq was examined. Trends in rural-urban population growth, migration, and population redistribution were examined as they pertained to the socioeconomic development…

A scale-invariant cellular-automata model for distributed seismicity

NASA Technical Reports Server (NTRS)

Barriere, Benoit; Turcotte, Donald L.

1991-01-01

In the standard cellular-automata model for a fault an element of stress is randomly added to a grid of boxes until a box has four elements, these are then redistributed to the adjacent boxes on the grid. The redistribution can result in one or more of these boxes having four or more elements in which case further redistributions are required. On the average added elements are lost from the edges of the grid. The model is modified so that the boxes have a scale-invariant distribution of sizes. The objective is to model a scale-invariant distribution of fault sizes. When a redistribution from a box occurs it is equivalent to a characteristic earthquake on the fault. A redistribution from a small box (a foreshock) can trigger an instability in a large box (the main shock). A redistribution from a large box always triggers many instabilities in the smaller boxes (aftershocks). The frequency-size statistics for both main shocks and aftershocks satisfy the Gutenberg-Richter relation with b = 0.835 for main shocks and b = 0.635 for aftershocks. Model foreshocks occur 28 percent of the time.

Overload cascading failure on complex networks with heterogeneous load redistribution

NASA Astrophysics Data System (ADS)

Hou, Yueyi; Xing, Xiaoyun; Li, Menghui; Zeng, An; Wang, Yougui

2017-09-01

Many real systems including the Internet, power-grid and financial networks experience rare but large overload cascading failures triggered by small initial shocks. Many models on complex networks have been developed to investigate this phenomenon. Most of these models are based on the load redistribution process and assume that the load on a failed node shifts to nearby nodes in the networks either evenly or according to the load distribution rule before the cascade. Inspired by the fact that real power-grid tends to place the excess load on the nodes with high remaining capacities, we study a heterogeneous load redistribution mechanism in a simplified sandpile model in this paper. We find that weak heterogeneity in load redistribution can effectively mitigate the cascade while strong heterogeneity in load redistribution may even enlarge the size of the final failure. With a parameter θ to control the degree of the redistribution heterogeneity, we identify a rather robust optimal θ∗ = 1. Finally, we find that θ∗ tends to shift to a larger value if the initial sand distribution is homogeneous.

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

PubMed

Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

2017-06-14

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

Reduction of the Dimensionality of the EEG Channels during Scoliosis Correction Surgeries Using a Wavelet Decomposition Technique

PubMed Central

Al-Kadi, Mahmoud I.; Reaz, Mamun Bin Ibne; Ali, Mohd Alauddin Mohd; Liu, Chian Yong

2014-01-01

This paper presents a comparison between the electroencephalogram (EEG) channels during scoliosis correction surgeries. Surgeons use many hand tools and electronic devices that directly affect the EEG channels. These noises do not affect the EEG channels uniformly. This research provides a complete system to find the least affected channel by the noise. The presented system consists of five stages: filtering, wavelet decomposing (Level 4), processing the signal bands using four different criteria (mean, energy, entropy and standard deviation), finding the useful channel according to the criteria's value and, finally, generating a combinational signal from Channels 1 and 2. Experimentally, two channels of EEG data were recorded from six patients who underwent scoliosis correction surgeries in the Pusat Perubatan Universiti Kebangsaan Malaysia (PPUKM) (the Medical center of National University of Malaysia). The combinational signal was tested by power spectral density, cross-correlation function and wavelet coherence. The experimental results show that the system-outputted EEG signals are neatly switched without any substantial changes in the consistency of EEG components. This paper provides an efficient procedure for analyzing EEG signals in order to avoid averaging the channels that lead to redistribution of the noise on both channels, reducing the dimensionality of the EEG features and preparing the best EEG stream for the classification and monitoring stage. PMID:25051031

DENSITY FLUCTUATIONS UPSTREAM AND DOWNSTREAM OF INTERPLANETARY SHOCKS

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

Pitňa, A.; Šafránková, J.; Němeček, Z.

2016-03-01

Interplanetary (IP) shocks as typical large-scale disturbances arising from processes such as stream–stream interactions or Interplanetary Coronal Mass Ejection (ICME) launching play a significant role in the energy redistribution, dissipation, particle heating, acceleration, etc. They can change the properties of the turbulent cascade on shorter scales. We focus on changes of the level and spectral properties of ion flux fluctuations upstream and downstream of fast forward oblique shocks. Although the fluctuation level increases by an order of magnitude across the shock, the spectral slope in the magnetohydrodynamic range is conserved. The frequency spectra upstream of IP shocks are the same as those inmore » the solar wind (if not spoiled by foreshock waves). The spectral slopes downstream are roughly proportional to the corresponding slopes upstream, suggesting that the properties of the turbulent cascade are conserved across the shock; thus, the shock does not destroy the shape of the spectrum as turbulence passes through it. Frequency spectra downstream of IP shocks often exhibit “an exponential decay” in the ion kinetic range that was earlier reported at electron scales in the solar wind or at ion scales in the interstellar medium. We suggest that the exponential shape of ion flux spectra in this range is caused by stronger damping of the fluctuations in the downstream region.« less

The influence of the Ar/O2 ratio on the electron density and electron temperature in microwave discharges

NASA Astrophysics Data System (ADS)

Espinho, S.; Hofmann, S.; Palomares, J. M.; Nijdam, S.

2017-10-01

The aim of this work is to study the properties of Ar-O2 microwave driven surfatron plasmas as a function of the Ar/O2 ratio in the gas mixture. The key parameters are the plasma electron density and electron temperature, which are estimated with Thomson scattering (TS) for O2 contents up to 50% of the total gas flow. A sharp drop in the electron density from {10}20 {{{m}}}-3 to approximately {10}18 {{{m}}}-3 is estimated as the O2 content in the gas mixture is increased up to 15%. For percentages of O2 lower than 10%, the electron temperature is estimated to be about 2-3 times higher than in the case of a pure argon discharge in the same conditions ({T}{{e}}≈ 1 eV) and gradually decreases as the O2 percentage is raised to 50%. However, for O2 percentages above 30%, the scattering spectra become Raman dominated, resulting in large uncertainties in the estimated electron densities and temperatures. The influence of photo-detached electrons from negative ions caused by the typical TS laser fluences is also likely to contribute to the uncertainty in the measured electron densities for high O2 percentages. Moreover, the detection limit of the system is reached for percentages of O2 higher than 25%. Additionally, both the electron density and temperature of microwave discharges with large Ar/O2 ratios are more sensitive to gas pressure variations.

Shape information from a critical point analysis of calculated electron density maps: application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, L.; Allen, F. H.; Vercauteren, D. P.

1995-04-01

A computational method is described for mapping the volume within the DNA double helix accessible to a groove-binding antibiotic, netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to be a good representation of the electron density function at various resolutions; while at the atomic level the ellipsoid method gives results which are in close agreement with those from the conventional, spherical, van der Waals approach.

Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, Laurence; Allen, Frank H.

1994-06-01

A computational method is described for mapping the volume within the DNA double helix accessible to the groove-binding antibiotic netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to give a good representation of the electron density function at various resolutions. At the atomic level, the ellipsoid method gives results which are in close agreement with those from the conventional spherical van der Waals approach.

Carbon nanorings with inserted acenes: Breaking symmetry in excited state dynamics

DOE PAGES

Franklin-Mergarejo, R.; Alvarez, D. Ondarse; Tretiak, S.; ...

2016-08-10

Conjugated cycloparaphenylene rings have unique electronic properties being the smallest segments of carbon nanotubes. Their conjugated backbones support delocalized electronic excitations, which dynamics is strongly influenced by cyclic geometry. Here we present a comparative theoretical study of the electronic and vibrational energy relaxation and redistribution in photoexcited cycloparaphenylene carbon nanorings with inserted naphthalene, anthracene, and tetracene units using non-adiabatic excited-state molecular dynamics simulations. Calculated excited state structures reflect modifications of optical selection rules and appearance of low-energy electronic states localized on the acenes due to gradual departure from a perfect circular symmetry. After photoexcitation, an ultrafast electronic energy relaxation tomore » the lowest excited state is observed on the time scale of hundreds of femtoseconds in all molecules studied. Concomitantly, the efficiency of the exciton trapping in the acene raises when moving from naphthalene to anthracene and to tetracene, being negligible in naphthalene, and ~60% and 70% in anthracene and tetracene within the first 500 fs after photoexcitation. Observed photoinduced dynamics is further analyzed in details using induced molecular distortions, delocatization properties of participating electronic states and non-adiabatic coupling strengths. Lastly, our results provide a number of insights into design of cyclic molecular systems for electronic and light-harvesting applications.« less