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Sample records for nonequilibrium electron transport

  1. Nonequilibrium electronic transport in a one-dimensional Mott insulator

    SciTech Connect

    Heidrich-Meisner, F.; Gonzalez, Ivan; Al-Hassanieh, K. A.; Feiguin, A. E.; Rozenberg, M. J.; Dagotto, Elbio R

    2010-01-01

    We calculate the nonequilibrium electronic transport properties of a one-dimensional interacting chain at half filling, coupled to noninteracting leads. The interacting chain is initially in a Mott insulator state that is driven out of equilibrium by applying a strong bias voltage between the leads. For bias voltages above a certain threshold we observe the breakdown of the Mott insulator state and the establishment of a steady-state elec- tronic current through the system. Based on extensive time-dependent density-matrix renormalization-group simulations, we show that this steady-state current always has the same functional dependence on voltage, independent of the microscopic details of the model and we relate the value of the threshold to the Lieb-Wu gap. We frame our results in terms of the Landau-Zener dielectric breakdown picture. Finally, we also discuss the real-time evolution of the current, and characterize the current-carrying state resulting from the breakdown of the Mott insulator by computing the double occupancy, the spin structure factor, and the entanglement entropy.

  2. Transport coefficients and heat fluxes in non-equilibrium high-temperature flows with electronic excitation

    NASA Astrophysics Data System (ADS)

    Istomin, V. A.; Kustova, E. V.

    2017-02-01

    The influence of electronic excitation on transport processes in non-equilibrium high-temperature ionized mixture flows is studied. Two five-component mixtures, N 2 / N2 + / N / N + / e - and O 2 / O2 + / O / O + / e - , are considered taking into account the electronic degrees of freedom for atomic species as well as the rotational-vibrational-electronic degrees of freedom for molecular species, both neutral and ionized. Using the modified Chapman-Enskog method, the transport coefficients (thermal conductivity, shear viscosity and bulk viscosity, diffusion and thermal diffusion) are calculated in the temperature range 500-50 000 K. Thermal conductivity and bulk viscosity coefficients are strongly affected by electronic states, especially for neutral atomic species. Shear viscosity, diffusion, and thermal diffusion coefficients are not sensible to electronic excitation if the size of excited states is assumed to be constant. The limits of applicability for the Stokes relation are discussed; at high temperatures, this relation is violated not only for molecular species but also for electronically excited atomic gases. Two test cases of strongly non-equilibrium flows behind plane shock waves corresponding to the spacecraft re-entry (Hermes and Fire II) are simulated numerically. Fluid-dynamic variables and heat fluxes are evaluated in gases with electronic excitation. In inviscid flows without chemical-radiative coupling, the flow-field is weakly affected by electronic states; however, in viscous flows, their influence can be more important, in particular, on the convective heat flux. The contribution of different dissipative processes to the heat transfer is evaluated as well as the effect of reaction rate coefficients. The competition of diffusion and heat conduction processes reduces the overall effect of electronic excitation on the convective heating, especially for the Fire II test case. It is shown that reliable models of chemical reaction rates are of great

  3. Nonequilibrium mesoscopic transport: a genealogy.

    PubMed

    Das, Mukunda P; Green, Frederick

    2012-05-09

    Models of nonequilibrium quantum transport underpin all modern electronic devices, from the largest scales to the smallest. Past simplifications such as coarse graining and bulk self-averaging served well to understand electronic materials. Such particular notions become inapplicable at mesoscopic dimensions, edging towards the truly quantum regime. Nevertheless a unifying thread continues to run through transport physics, animating the design of small-scale electronic technology: microscopic conservation and nonequilibrium dissipation. These fundamentals are inherent in quantum transport and gain even greater and more explicit experimental meaning in the passage to atomic-sized devices. We review their genesis, their theoretical context, and their governing role in the electronic response of meso- and nanoscopic systems.

  4. Nonequilibrium perturbation theory in Liouville-Fock space for inelastic electron transport.

    PubMed

    Dzhioev, Alan A; Kosov, D S

    2012-06-06

    We use a superoperator representation of the quantum kinetic equation to develop nonequilibrium perturbation theory for an inelastic electron current through a quantum dot. We derive a Lindblad-type kinetic equation for an embedded quantum dot (i.e. a quantum dot connected to Lindblad dissipators through a buffer zone). The kinetic equation is converted to non-Hermitian field theory in Liouville-Fock space. The general nonequilibrium many-body perturbation theory is developed and applied to the quantum dot with electron-vibronic and electron-electron interactions. Our perturbation theory becomes equivalent to a Keldysh nonequilibrium Green's function perturbative treatment provided that the buffer zone is large enough to alleviate the problems associated with approximations of the Lindblad kinetic equation.

  5. Nonequilibrium transport and electron-glass effects in thin GexTe films

    NASA Astrophysics Data System (ADS)

    Ovadyahu, Z.

    2016-10-01

    We report on results of nonequilibrium transport measurements made on thin films of germanium-telluride (GexTe ) at cryogenic temperatures. Owing to a rather large deviation from stoichiometry (≈10 % of Ge vacancies), these films exhibit p -type conductivity with carrier concentration N ≥1020cm-3 and can be made either in the diffusive or strongly localized regime by a judicious choice of preparation and post-treatment conditions. In both regimes, the system shows persistent photoconductivity following excitation by a brief exposure to infrared radiation. Persistent photoconductivity is also observed in GexTe samples alloyed with Mn. However, in both GexTe and GeMnxTey , the effect is much weaker than that observable in GeSbxTey alloys, suggesting that antimony plays an important role in the phenomenon. Structural studies of these films reveal an unusual degree of texture that is rarely realized in strongly disordered systems with high carrier concentrations. Anderson-localized samples of GexTe exhibit nonergodic transport which is characteristic of intrinsic electron glasses, including a well-developed memory dip and slow relaxation of the excess conductance created in the excited state. These results support the conjecture that electron-glass effects with inherently long relaxation times is a generic property of all Anderson-localized systems with large carrier concentration.

  6. Nonequilibrium electron transport in a hybrid superconductor-normal metal entangler in a dissipative environment

    NASA Astrophysics Data System (ADS)

    Bubanja, Vladimir; Yamamoto, Mayumi; Iwabuchi, Shuichi

    2016-11-01

    We consider a three-terminal Cooper-pair splitting device with a superconducting electrode tunnel coupled to two normal metal electrodes. We employ the Nambu-Gor'kov and Schwinger-Keldysh formalisms to describe the nonequilibrium transport properties of the device for arbitrary transmissions of the barriers and for a general electromagnetic environment. We derive the analytic expressions for the current and the nonlocal differential conductance, and analyze the limits of clean and dirty superconductivity.

  7. Non-equilibrium normal and critical transport of electrons in strontium-doped bismuthate cuprates

    NASA Astrophysics Data System (ADS)

    Kwang-Hua, Chu Rainer

    2014-05-01

    Critical dynamical transitional phases of electronic liquids driven by an initial electric field in a microscopic confined environment at low temperature regime could occur after we investigated by adopting the verified theory of absolute reactions. The critical temperatures related to the nearly frictionless transport of many condensed electrons might be directly relevant to the dynamical transition at low-temperature regime in amorphous materials, say (Bi2-xSrx)2CuO6, after selecting specific activation energies and activation volumes. We also address the normal-state high-temperature transport issue.

  8. Non-equilibrium quantum transport of spin-polarized electrons and back action on molecular magnet tunnel-junction

    NASA Astrophysics Data System (ADS)

    Zhang, Chao; Yao, Hui; Nie, Yi-Hang; Liang, J.-Q.

    2016-11-01

    We investigate the non-equilibrium quantum transport through a single-molecule magnet embedded in a tunnel junction with ferromagnetic electrodes, which generate spin-polarized electrons. The lead magnetization direction is non-collinear with the uniaxial anisotropy easy-axis of molecule-magnet. Based on the Pauli rate-equation approach we demonstrate the magnetization reversion of molecule-magnet induced by the back action of spin-polarized current in the sequential tunnel regime. The asymptotic magnetization of molecular magnet and spin-polarization of transport current are obtained as functions of time by means of time-dependent solution of the rate equation. It is found that the antiparallel configuration of the ferromagnetic electrodes and molecular anisotropy easy-axis is an effective structure to reverse both the magnetization of molecule-magnet and spin-polarization of the transport current. Particularly the non-collinear angle dependence provides useful knowledge for the quantum manipulation of molecule-magnet and spin polarized electron-transport.

  9. Emittance growth of an nonequilibrium intense electron beam in a transport channel with discrete focusing

    SciTech Connect

    Carlsten, B.E.

    1997-02-01

    The author analyzes the emittance growth mechanisms for a continuous, intense electron beam in a focusing transport channel, over distances short enough that the beam does not reach equilibrium. The emittance grows from the effect of nonlinear forces arising from (1) current density nonuniformities, (2) energy variations leading to nonlinearities in the space-charge force even if the current density is uniform, (3) axial variations in the radial vector potential, (4) an axial velocity shear along the beam, and (5) an energy redistribution of the beam as the beam compresses or expands. The emittance growth is studied analytically and numerically for the cases of balanced flow, tight focusing, and slight beam scalloping, and is additionally studied numerically for an existing 6-MeV induction linear accelerator. Rules for minimizing the emittance along a beamline are established. Some emittance growth will always occur, both from current density nonuniformities that arise along the transport and from beam radius changes along the transport.

  10. Magnetic-field-influenced nonequilibrium transport through a quantum ring with correlated electrons in a photon cavity

    NASA Astrophysics Data System (ADS)

    Arnold, Thorsten; Tang, Chi-Shung; Manolescu, Andrei; Gudmundsson, Vidar

    2013-01-01

    We investigate magnetic-field-influenced time-dependent transport of Coulomb interacting electrons through a two-dimensional quantum ring in an electromagnetic cavity under nonequilibrium conditions described by a time-convolutionless non-Markovian master equation formalism. We take into account the full electromagnetic interaction of electrons and cavity photons. A bias voltage is applied to semi-infinite leads along the x axis, which are connected to the quantum ring. The magnetic field is tunable to manipulate the time-dependent electron transport coupled to a photon field with either x or y polarization. We find that the lead-system-lead current is strongly suppressed by the y-polarized photon field at magnetic field with two flux quanta due to a degeneracy of the many-body energy spectrum of the mostly occupied states. On the other hand, the lead-system-lead current can be significantly enhanced by the y-polarized field at magnetic field with half-integer flux quanta. Furthermore, the y-polarized photon field perturbs the periodicity of the persistent current with the magnetic field and suppresses the magnitude of the persistent current. The spatial and temporal density distributions reflect the characteristics of the many-body spectrum. The vortex formation in the contact areas to the leads influences the charge circulation in the ring.

  11. Nonequilibrium transport through a disordered molecular nanowire

    NASA Astrophysics Data System (ADS)

    Thiessen, P.; Díaz, E.; Römer, R. A.; Domínguez-Adame, F.

    2017-05-01

    We investigate the nonequilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are assigned to each molecule while the intermolecular coupling does not fluctuate. Consequently, electronic states are expected to be spatially localized. We consider the regime of strong localization, namely, the localization length is smaller than the length of the molecular wire. Electron-vibron interaction, taking place at each single molecule, is also considered. We investigate the interplay between static disorder and electron-vibron interaction in response to either an applied electric bias or a temperature gradient. To this end, we calculate the electric and heat currents when the nanowire is connected to leads, using the Keldysh nonequilibrium Green's function formalism. At intermediate temperature, scattering by disorder dominates both charge and heat transport. We find that the electron-vibron interaction enhances the effect of the disorder on the transport properties due to the decrease of the coherent electron tunneling among molecules.

  12. Application of a semiclassical model for the second-quantized many-electron Hamiltonian to nonequilibrium quantum transport: the resonant level model.

    PubMed

    Swenson, David W H; Levy, Tal; Cohen, Guy; Rabani, Eran; Miller, William H

    2011-04-28

    A semiclassical approach is developed for nonequilibrium quantum transport in molecular junctions. Following the early work of Miller and White [J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in second quantization is mapped onto a classical model that preserves the fermionic character of electrons. The resulting classical electronic Hamiltonian allows for real-time molecular dynamics simulations of the many-body problem from an uncorrelated initial state to the steady state. Comparisons with exact results generated for the resonant level model reveal that a semiclassical treatment of transport provides a quantitative description of the dynamics at all relevant timescales for a wide range of bias and gate potentials, and for different temperatures. The approach opens a door to treating nontrivial quantum transport problems that remain far from the reach of fully quantum methodologies.

  13. An efficient nonequilibrium Green's function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes.

    PubMed

    Qian, Zekan; Li, Rui; Hou, Shimin; Xue, Zengquan; Sanvito, Stefano

    2007-11-21

    An efficient self-consistent approach combining the nonequilibrium Green's function formalism with density functional theory is developed to calculate electron transport properties of molecular devices with quasi-one-dimensional (1D) electrodes. Two problems associated with the low dimensionality of the 1D electrodes, i.e., the nonequilibrium state and the uncertain boundary conditions for the electrostatic potential, are circumvented by introducing the reflectionless boundary conditions at the electrode-contact interfaces and the zero electric field boundary conditions at the electrode-molecule interfaces. Three prototypical systems, respectively, an ideal ballistic conductor, a high resistance tunnel junction, and a molecular device, are investigated to illustrate the accuracy and efficiency of our approach.

  14. Electron Systems Out of Equilibrium: Nonequilibrium Green's Function Approach

    NASA Astrophysics Data System (ADS)

    Špička, Václav Velický, Bedřich Kalvová, Anděla

    2015-10-01

    This review deals with the state of the art and perspectives of description of non-equilibrium many body systems using the non-equilibrium Green's function (NGF) method. The basic aim is to describe time evolution of the many-body system from its initial state over its transient dynamics to its long time asymptotic evolution. First, we discuss basic aims of transport theories to motivate the introduction of the NGF techniques. Second, this article summarizes the present view on construction of the electron transport equations formulated within the NGF approach to non-equilibrium. We discuss incorporation of complex initial conditions to the NGF formalism, and the NGF reconstruction theorem, which serves as a tool to derive simplified kinetic equations. Three stages of evolution of the non-equilibrium, the first described by the full NGF description, the second by a Non-Markovian Generalized Master Equation and the third by a Markovian Master Equation will be related to each other.

  15. Nonequilibrium charge susceptibility and dynamical conductance: identification of scattering processes in quantum transport.

    PubMed

    Ness, H; Dash, L K

    2012-03-23

    We calculate the nonequilibrium charge transport properties of nanoscale junctions in the steady state and extend the concept of charge susceptibility to the nonequilibrium conditions. We show that the nonequilibrium charge susceptibility is related to the nonlinear dynamical conductance. In spectroscopic terms, both contain the same features versus applied bias when charge fluctuation occurs in the corresponding electronic resonances. However, we show that, while the conductance exhibits features at biases corresponding to inelastic scattering with no charge fluctuations, the nonequilibrium charge susceptibility does not. We suggest that measuring both the nonequilibrium conductance and charge susceptibility in the same experiment will permit us to differentiate between different scattering processes in quantum transport.

  16. Nonequilibrium Interlayer Transport in Pulsed Laser Deposition

    SciTech Connect

    Tischler, Jonathan Zachary; Eres, Gyula; Larson, Ben C; Rouleau, Christopher M; Zschack, P.; Lowndes, Douglas H

    2006-01-01

    We use time-resolved surface x-ray diffraction measurements with microsecond range resolution to study the growth kinetics of pulsed laser deposited SrTiO3. Time-dependent surface coverages corresponding to single laser shots were determined directly from crystal truncation rod intensity transients. Analysis of surface coverage evolution shows that extremely fast nonequilibrium interlayer transport, which occurs concurrently with the arrival of the laser plume, dominates the deposition process. A much smaller fraction of material, which is governed by the dwell time between successive laser shots, is transferred by slow, thermally driven interlayer transport processes.

  17. Nonequilibrium electron dynamics in noble metals

    NASA Astrophysics Data System (ADS)

    del Fatti, N.; Voisin, C.; Achermann, M.; Tzortzakis, S.; Christofilos, D.; Vallée, F.

    2000-06-01

    Electron-electron and electron-lattice interactions in noble metals are discussed in the light of two-color femtosecond pump-probe measurements in silver films. The internal thermalization of a nonequilibrium electron distribution created by intraband absorption of a pump pulse is followed by probing the induced optical property changes in the vicinity of the frequency threshold for the d band to Fermi surface transitions. This is shown to take place with a characteristic time constant of 350 fs, significantly shorter than previously reported in gold. This difference is ascribed to a weaker screening of the electron-electron interaction by the d-band electrons in silver than in gold. These results are in quantitative agreement with numerical simulations of the electron relaxation dynamics using a reduced static screening of the electron-electron Coulomb interaction, and including bound electron screening. Electron-lattice thermalization has been studied using a probe frequency out of resonance with the interband transitions. In both materials, the transient nonthermal nature of the electron distribution leads to the observation of a short-time delay reduction of the energy-loss rate of the electron gas to the lattice, in very good agreement with our theoretical model.

  18. Nanoscale hotspots due to nonequilibrium thermal transport.

    SciTech Connect

    Sinha, Sanjiv; Goodson, Kenneth E.

    2004-01-01

    Recent experimental and modeling efforts have been directed towards the issue of temperature localization and hotspot formation in the vicinity of nanoscale heat generating devices. The nonequilibrium transport conditions which develop around these nanoscale devices results in elevated temperatures near the heat source which can not be predicted by continuum diffusion theory. Efforts to determine the severity of this temperature localization phenomena in silicon devices near and above room temperature are of technological importance to the development of microelectronics and other nanotechnologies. In this work, we have developed a new modeling tool in order to explore the magnitude of the additional thermal resistance which forms around nanoscale hotspots from temperatures of 100-1000K. The models are based on a two fluid approximation in which thermal energy is transferred between ''stationary'' optical phonons and fast propagating acoustic phonon modes. The results of the model have shown excellent agreement with experimental results of localized hotspots in silicon at lower temperatures. The model predicts that the effect of added thermal resistance due to the nonequilibrium phonon distribution is greatest at lower temperatures, but is maintained out to temperatures of 1000K. The resistance predicted by the numerical code can be easily integrated with continuum models in order to predict the temperature distribution around nanoscale heat sources with improved accuracy. Additional research efforts also focused on the measurements of the thermal resistance of silicon thin films at higher temperatures, with a focus on polycrystalline silicon. This work was intended to provide much needed experimental data on the thermal transport properties for micro and nanoscale devices built with this material. Initial experiments have shown that the exposure of polycrystalline silicon to high temperatures may induce recrystallization and radically increase the thermal

  19. Nonequilibrium density matrix for quantum transport: Hershfield approach as a McLennan-Zubarev form of the statistical operator.

    PubMed

    Ness, H

    2013-08-01

    In this paper, we formally demonstrate that the nonequilibrium density matrix developed by Hershfield for the steady state has the form of a McLennan-Zubarev nonequilibrium ensemble. The correction term in this pseudoequilibrium Gibbs-like ensemble is directly related to the entropy production in the quantum open system. The fact that both methods state that a nonequilibrium steady state can be mapped onto a pseudoequilibrium, permits us to develop nonequilibrium quantities from formal expressions equivalent to the equilibrium case. We provide an example: the derivation of a nonequilibrium distribution function for the electron population in a scattering region in the context of quantum transport.

  20. Electrolytes: transport properties and non-equilibrium thermodynamics

    SciTech Connect

    Miller, D.G.

    1980-12-01

    This paper presents a review on the application of non-equilibrium thermodynamics to transport in electrolyte solutions, and some recent experimental work and results for mutual diffusion in electrolyte solutions.

  1. Study of non-equilibrium transport phenomena

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra P.

    1987-01-01

    Nonequilibrium phenomena due to real gas effects are very important features of low density hypersonic flows. The shock shape and emitted nonequilibrium radiation are identified as the bulk flow behavior parameters which are very sensitive to the nonequilibrium phenomena. These parameters can be measured in shock tubes, shock tunnels, and ballistic ranges and used to test the accuracy of computational fluid dynamic (CFD) codes. Since the CDF codes, by necessity, are based on multi-temperature models, it is also desirable to measure various temperatures, most importantly, the vibrational temperature. The CFD codes would require high temperature rate constants, which are not available at present. Experiments conducted at the NASA Electric Arc-driven Shock Tube (EAST) facility reveal that radiation from steel contaminants overwhelm the radiation from the test gas. For the measurement of radiation and the chemical parameters, further investigation and then appropriate modifications of the EAST facility are required.

  2. Combined physical and chemical nonequilibrium transport model for solution conduits.

    PubMed

    Field, Malcolm S; Leij, Feike J

    2014-02-01

    Solute transport in karst aquifers is primarily constrained to relatively complex and inaccessible solution conduits where transport is often rapid, turbulent, and at times constrictive. Breakthrough curves generated from tracer tests in solution conduits are typically positively-skewed with long tails evident. Physical nonequilibrium models to fit breakthrough curves for tracer tests in solution conduits are now routinely employed. Chemical nonequilibrium processes are likely important interactions, however. In addition to partitioning between different flow domains, there may also be equilibrium and nonequilibrium partitioning between the aqueous and solid phases. A combined physical and chemical nonequilibrium (PCNE) model was developed for an instantaneous release similar to that developed by Leij and Bradford (2009) for a pulse release. The PCNE model allows for partitioning open space in solution conduits into mobile and immobile flow regions with first-order mass transfer between the two regions to represent physical nonequilibrium in the conduit. Partitioning between the aqueous and solid phases proceeds either as an equilibrium process or as a first-order process and represents chemical nonequilibrium for both the mobile and immobile regions. Application of the model to three example breakthrough curves demonstrates the applicability of the combined physical and chemical nonequilibrium model to tracer tests conducted in karst aquifers, with exceptionally good model fits to the data. The three models, each from a different state in the United States, exhibit very different velocities, dispersions, and other transport properties with most of the transport occurring via the fraction of mobile water. Fitting the model suggests the potentially important interaction of physical and chemical nonequilibrium processes.

  3. Nonequilibrium transport in the pseudospin-1 Dirac-Weyl system

    NASA Astrophysics Data System (ADS)

    Wang, Cheng-Zhen; Xu, Hong-Ya; Huang, Liang; Lai, Ying-Cheng

    2017-09-01

    Recently, solid state materials hosting pseudospin-1 quasiparticles have attracted a great deal of attention. In these materials, the energy band contains a pair of Dirac cones and a flatband through the connecting point of the cones. As the "caging" of carriers with a zero group velocity, the flatband itself has zero conductivity. However, in a nonequilibrium situation where a constant electric field is suddenly switched on, the flatband can enhance the resulting current in both the linear and nonlinear response regimes through distinct physical mechanisms. Using the (2 +1 )-dimensional pseudospin-1 Dirac-Weyl system as a concrete setting, we demonstrate that, in the weak field regime, the interband current is about twice larger than that for pseudospin-1/2 system due to the interplay between the flatband and the negative band, with the scaling behavior determined by the Kubo formula. In the strong field regime, the intraband current is √{2 } times larger than that in the pseudospin-1/2 system, due to the additional contribution from particles residing in the flatband. In this case, the current and field follow the scaling law associated with Landau-Zener tunneling. These results provide a better understanding of the role of the flatband in nonequilibrium transport and are experimentally testable using electronic or photonic systems.

  4. Non-equilibrium STLS approach to transport properties of single impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Rezai, Raheleh; Ebrahimi, Farshad

    2014-04-01

    In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron-electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current-voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron-electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U2 IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior.

  5. Spin fluctuations of nonequilibrium electrons and excitons in semiconductors

    NASA Astrophysics Data System (ADS)

    Glazov, M. M.

    2016-03-01

    Effects that are related to deviations from thermodynamic equilibrium have a special place in modern physics. Among these, nonequilibrium phenomena in quantum systems attract the highest interest. The experimental technique of spin-noise spectroscopy has became quite widespread, which makes it possible to observe spin fluctuations of charge carriers in semiconductors under both equilibrium and nonequilibrium conditions. This calls for the development of a theory of spin fluctuations of electrons and electron-hole complexes for nonequilibrium conditions. In this paper, we consider a range of physical situations where a deviation from equilibrium becomes pronounced in the spin noise. A general method for the calculation of electron and exciton spin fluctuations in a nonequilibrium state is proposed. A short review of the theoretical and experimental results in this area is given.

  6. Nonequilibrium density-matrix description of steady-state quantum transport.

    PubMed

    Dhar, Abhishek; Saito, Keiji; Hänggi, Peter

    2012-01-01

    With this work we investigate the stationary nonequilibrium density matrix of current carrying nonequilibrium steady states of in-between quantum systems that are connected to reservoirs. We describe the analytical procedure to obtain the explicit result for the reduced density matrix of quantum transport when the system, the connecting reservoirs, and the system-reservoir interactions are described by quadratic Hamiltonians. Our procedure is detailed for both electronic transport described by the tight-binding Hamiltonian and for phonon transport described by harmonic Hamiltonians. For the special case of weak system-reservoir couplings, a more detailed description of the steady-state density matrix is obtained. Several paradigm transport setups for interelectrode electron transport and low-dimensional phonon heat flux are elucidated.

  7. Spin fluctuations of nonequilibrium electrons and excitons in semiconductors

    SciTech Connect

    Glazov, M. M.

    2016-03-15

    Effects that are related to deviations from thermodynamic equilibrium have a special place in modern physics. Among these, nonequilibrium phenomena in quantum systems attract the highest interest. The experimental technique of spin-noise spectroscopy has became quite widespread, which makes it possible to observe spin fluctuations of charge carriers in semiconductors under both equilibrium and nonequilibrium conditions. This calls for the development of a theory of spin fluctuations of electrons and electron–hole complexes for nonequilibrium conditions. In this paper, we consider a range of physical situations where a deviation from equilibrium becomes pronounced in the spin noise. A general method for the calculation of electron and exciton spin fluctuations in a nonequilibrium state is proposed. A short review of the theoretical and experimental results in this area is given.

  8. Macroscopic heat transport equations and heat waves in nonequilibrium states

    NASA Astrophysics Data System (ADS)

    Guo, Yangyu; Jou, David; Wang, Moran

    2017-03-01

    Heat transport may behave as wave propagation when the time scale of processes decreases to be comparable to or smaller than the relaxation time of heat carriers. In this work, a generalized heat transport equation including nonlinear, nonlocal and relaxation terms is proposed, which sums up the Cattaneo-Vernotte, dual-phase-lag and phonon hydrodynamic models as special cases. In the frame of this equation, the heat wave propagations are investigated systematically in nonequilibrium steady states, which were usually studied around equilibrium states. The phase (or front) speed of heat waves is obtained through a perturbation solution to the heat differential equation, and found to be intimately related to the nonlinear and nonlocal terms. Thus, potential heat wave experiments in nonequilibrium states are devised to measure the coefficients in the generalized equation, which may throw light on understanding the physical mechanisms and macroscopic modeling of nanoscale heat transport.

  9. Study of non-equilibrium electron dynamics in metals

    NASA Astrophysics Data System (ADS)

    Ibrahim, Wael Mohamed Gomaa

    Thermal phenomena, such as heat propagation, lattice melting, and ablation, are the result of energy deposition in metals. A fundamental understanding of the electron dynamics leading to these thermal phenomena would benefit many laser applications, such as laser deposition of thin films and laser processing. In this work, thin metal films were prepared using the resistive heating evaporation technique. High dynamic range autocorrelators were constructed to characterize the different laser systems used in this study. The nonequilibrium electron dynamics in single layer gold films, multi-layer gold-vanadium, and gold-titanium films were studied. The time evolution of the electron temperature was monitored using femtosecond time-resolved thermoreflectivity (DeltaR/R) measurements. The validity of the Two-Temperature Model (TTM) in describing ultrafast laser heating processes was checked. The effect of the padding layer on the surface damage threshold was investigated. The experimental results revealed a reduction of the thermoreflectivity signal, DeltaRmax, for the multi-layer film that signifies a reduction in the surface electron temperature. Multi-shot damage experiments, in contrast to the thermoreflectivity measurements and the results of Qiu et al., showed no evidence of surface damage in the case of the gold sample, whereas the multi-layer sample experienced an onset of surface damage at the same experimental conditions. The suitability of the Two-Temperature Model (TTM) in describing the transport and relaxation dynamics of hot electrons accurately was verified. A new methodology for the correction of the TTM to account for the internal thermalization of the electron gas and convolution effects was achieved.

  10. Non-equilibrium Transport in Carbon based Adsorbate Systems

    NASA Astrophysics Data System (ADS)

    Fürst, Joachim; Brandbyge, Mads; Stokbro, Kurt; Jauho, Antti-Pekka

    2007-03-01

    We have used the Atomistix Tool Kit(ATK) and TranSIESTA[1] packages to investigate adsorption of iron atoms on a graphene sheet. The technique of both codes is based on density functional theory using local basis sets[2], and non-equilibrium Green's functions (NEGF) to calculate the charge distribution under external bias. Spin dependent electronic structure calculations are performed for different iron coverages. These reveal adsorption site dependent charge transfer from iron to graphene leading to screening effects. Transport calculations show spin dependent scattering of the transmission which is analysed obtaining the transmission eigenchannels for each spin type. The phenomena of electromigration of iron in these systems at finite bias will be discussed, estimating the so-called wind force from the reflection[3]. [1] M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro. Physical Review B (Condensed Matter and Materials Physics), 65(16):165401/11-7, 2002. [2] Jose M. Soler, Emilio Artacho, Julian D. Gale, Alberto Garcia, Javier Junquera, Pablo Ordejon, and Daniel Sanchez-Portal. Journal of Physics Condensed Matter, 14(11):2745-2779, 2002. [3] Sorbello. Theory of electromigration. Solid State Physics, 1997.

  11. Topological Hall Effect in Skyrmions: A Nonequilibrium Coherent Transport Approach

    NASA Astrophysics Data System (ADS)

    Yin, Gen; Zang, Jiadong; Lake, Roger

    2014-03-01

    Skyrmion is a topological spin texture recently observed in many materials with broken inversion symmetry. In experiments, one effective method to detect the skyrmion crystal phase is the topological Hall measurement. At adiabatic approximation, previous theoretical studies show that the Hall signal is provided by an emergent magnetic field, which explains the topological Hall effect in the classical level. Motivated by the potential device application of skyrmions as digital bits, it is important to understand the topological Hall effect in the mesoscopic level, where the electron coherence should be considered. In this talk, we will discuss the quantum aspects of the topological Hall effect on a tight binding setup solved by nonequilibrium Green's function (NEGF). The charge distribution, Hall potential distribution, thermal broadening effect and the Hall resistivity are investigated in detail. The relation between the Hall resistance and the DM interaction is investigated. Driven by the spin transferred torque (SST), Skyrmion dynamics is previously studied within the adiabatic approximation. At the quantum transport level, this talk will also discuss the non-adiabatic effect in the skyrmion motion with the presence of the topological Hall effect. This material is based upon work supported by the National Science Foundation under Grant Nos. NSF 1128304 and NSF 1124733. It was also supported in part by FAME, one of six centers of STARnet, an SRC program sponsored by MARCO and DARPA.

  12. Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density functional formulation and nature of steady-state forces

    NASA Astrophysics Data System (ADS)

    Hyldgaard, P.

    2012-10-01

    The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum statistical mechanics provide consistent but computational costly approaches; alternatively, the use of density-dependent ballistic-transport calculations (e.g., Lang 1995 Phys. Rev. B 52 5335), here denoted ‘DBT’, provides computationally efficient (approximate) atomistic characterizations of the electron behavior but has until now lacked a formal justification. This paper presents an exact, variational nonequilibrium thermodynamic theory for fully interacting tunneling and provides a rigorous foundation for frozen-nuclei DBT calculations as a lowest-order approximation to an exact nonequilibrium thermodynamic density functional evaluation. The theory starts from the complete electron nonequilibrium quantum statistical mechanics and I identify the operator for the nonequilibrium Gibbs free energy which, generally, must be treated as an implicit solution of the fully interacting many-body dynamics. I demonstrate a minimal property of a functional for the nonequilibrium thermodynamic grand potential which thus uniquely identifies the solution as the exact nonequilibrium density matrix. I also show that the uniqueness-of-density proof from a closely related Lippmann-Schwinger collision density functional theory (Hyldgaard 2008 Phys. Rev. B 78 165109) makes it possible to express the variational nonequilibrium thermodynamic description as a single-particle formulation based on universal electron-density functionals; the full nonequilibrium single-particle formulation improves the DBT method, for example, by a more refined account of Gibbs free energy effects. I illustrate a formal evaluation of the zero-temperature thermodynamic grand potential value which I find is closely related to the variation in the scattering phase shifts and hence to Friedel density oscillations. This paper also discusses the

  13. Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density functional formulation and nature of steady-state forces.

    PubMed

    Hyldgaard, P

    2012-10-24

    The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum statistical mechanics provide consistent but computational costly approaches; alternatively, the use of density-dependent ballistic-transport calculations (e.g., Lang 1995 Phys. Rev. B 52 5335), here denoted 'DBT', provides computationally efficient (approximate) atomistic characterizations of the electron behavior but has until now lacked a formal justification. This paper presents an exact, variational nonequilibrium thermodynamic theory for fully interacting tunneling and provides a rigorous foundation for frozen-nuclei DBT calculations as a lowest-order approximation to an exact nonequilibrium thermodynamic density functional evaluation. The theory starts from the complete electron nonequilibrium quantum statistical mechanics and I identify the operator for the nonequilibrium Gibbs free energy which, generally, must be treated as an implicit solution of the fully interacting many-body dynamics. I demonstrate a minimal property of a functional for the nonequilibrium thermodynamic grand potential which thus uniquely identifies the solution as the exact nonequilibrium density matrix. I also show that the uniqueness-of-density proof from a closely related Lippmann-Schwinger collision density functional theory (Hyldgaard 2008 Phys. Rev. B 78 165109) makes it possible to express the variational nonequilibrium thermodynamic description as a single-particle formulation based on universal electron-density functionals; the full nonequilibrium single-particle formulation improves the DBT method, for example, by a more refined account of Gibbs free energy effects. I illustrate a formal evaluation of the zero-temperature thermodynamic grand potential value which I find is closely related to the variation in the scattering phase shifts and hence to Friedel density oscillations. This paper also discusses the

  14. Non-equilibrium STLS approach to transport properties of single impurity Anderson model

    SciTech Connect

    Rezai, Raheleh Ebrahimi, Farshad

    2014-04-15

    In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct

  15. Development of a non-equilibrium quantum transport calculation method based on constrained density functional

    NASA Astrophysics Data System (ADS)

    Kim, Han Seul; Kim, Yong-Hoon

    2015-03-01

    We report on the development of a novel first-principles method for the calculation of non-equilibrium quantum transport process. Within the scheme, non-equilibrium situation and quantum transport within the open-boundary condition are described by the region-dependent Δ self-consistent field method and matrix Green's function theory, respectively. We will discuss our solutions to the technical difficulties in describing bias-dependent electron transport at complicated nanointerfaces and present several application examples. Global Frontier Program (2013M3A6B1078881), Basic Science Research Grant (2012R1A1A2044793), EDISON Program (No. 2012M3C1A6035684), and 2013 Global Ph.D fellowship program of the National Research Foundation. KISTI Supercomputing Center (KSC-2014-C3-021).

  16. Quantum Well Structures for THz radiation: Theory of Nonequilibrium Transport.

    NASA Astrophysics Data System (ADS)

    Bakshi, P.; Kempa, K.; Du, C. G.; Feng, G.

    2002-03-01

    We have shown that complex quantum well structures with high carrier density, with selective injection and extraction under bias, can generate population inversion leading to THz radiation [1]. A proper theory of nonequilibrium tranport is required to analyze such systems. We have developed a self-consistent calculationsl scheme for the determination of the nonequilibrium steady state based on balace equations for both the current flow and the enrgy flow in and through the nanostructure. We compare the results for transport and electromagnetic response with those obtained earlier from current balance alone, and also with some experimental results. Work supported by US Army Research Office. [1] P. Bakshi et al. Appl. Phys. Lett. 75, 1685 (1999)

  17. Stochastic Modeling of Non-equilibrium Bedload Transport

    NASA Astrophysics Data System (ADS)

    Kuai, Z.; Tsai, C. W.

    2009-05-01

    Traditional stochastic bed load models aimed to solve for the equilibrium bedload transport rate by matching the rate of bed erosion with the rate of deposition. Bedload transport can be in nonequilibrium even under the steady flow condition, as the quantity of moving particles in the bedload layer may vary. In a nonequilibrium condition, the interchange of sediment particles occurs not only between the bedload layer and the bed surface, but also across the interface between bedload and suspended load. The proposed approach attempts to add a new bedload-suspended load interchange layer to a stochastic bedlod transport model based on the Markov chain. The bedload transport rate is the product of the total particle volume in saltation and the average saltating velocity. We can quantify the number of saltating particles by modeling the occupancy probabilities vector of particles staying in three states (i.e., bed surface, bedload layer, and the interchange layer between the bedload and the suspended load.). The new stochastic bedload relation is validated against existing bedload model. The sudden change of flow and/or sediment condition leads to changes in the transition probabilities. The influence of sudden changes in flow-sediment properties on the bedload transport rate is investigated in this preliminary study. It is found that the neglecting the exchange process between the bedload layer and the suspended layer may lead to non-negligible errors in bedload calculation when the flow and/or sediment conditions change.

  18. Non-equilibrium transport in multilayered nanostructures

    NASA Astrophysics Data System (ADS)

    Cruz, Jesus; Freericks, James; Georgetown University Team

    2013-03-01

    The transient response of a multilayered nanostructure is studied by means of dynamical mean field theory (DMFT). As an external constant field E is turned on at time t = 0 the system is driven out of equilibrium until eventually a new steady state is reached. The system is inhomogeneous, and it is composed of infinite 2D square layers, stacked on top of each other to form a cubic 3D lattice. The electronic correlations are treated using the Falicov-Kimball model where the interaction strength U allows us to study a range of metallic and Mott insulator phases. We choose different layers to have different U values so that the system resembles a heterostructure where each layer might be composed of different materials. Finally, the self-consistency between the layers is solved by using the quantum zipper algorithm introduced by Potthoff and Nolting. We will describe the formalism and present preliminary results of numerical calculations. Work supported by the National Science Foundation grant DMR-1006605.

  19. Arrangement of a nanostructure array to control equilibrium and nonequilibrium transports of macromolecules.

    PubMed

    Yasui, Takao; Kaji, Noritada; Ogawa, Ryo; Hashioka, Shingi; Tokeshi, Manabu; Horiike, Yasuhiro; Baba, Yoshinobu

    2015-05-13

    Exploiting the nonequilibrium transport of macromolecules makes it possible to increase the separation speed without any loss of separation resolution. Here we report the arrangement of a nanostructure array in microchannels to control equilibrium and nonequilibrium transports of macromolecules. The direct observation and separation of macromolecules in the nanopillar array reported here are the first to reveal the nonequilibrium transport, which has a potential to overcome the intrinsic trade-off between the separation speed and resolution.

  20. The molecular photo-cell: quantum transport and energy conversion at strong non-equilibrium.

    PubMed

    Ajisaka, Shigeru; Žunkovič, Bojan; Dubi, Yonatan

    2015-02-09

    The molecular photo-cell is a single molecular donor-acceptor complex attached to electrodes and subject to external illumination. Besides the obvious relevance to molecular photo-voltaics, the molecular photo-cell is of interest being a paradigmatic example for a system that inherently operates in out-of-equilibrium conditions and typically far from the linear response regime. Moreover, this system includes electrons, phonons and photons, and environments which induce coherent and incoherent processes, making it a challenging system to address theoretically. Here, using an open quantum systems approach, we analyze the non-equilibrium transport properties and energy conversion performance of a molecular photo-cell, including both coherent and incoherent processes and treating electrons, photons, and phonons on an equal footing. We find that both the non-equilibrium conditions and decoherence play a crucial role in determining the performance of the photovoltaic conversion and the optimal energy configuration of the molecular system.

  1. The Molecular Photo-Cell: Quantum Transport and Energy Conversion at Strong Non-Equilibrium

    PubMed Central

    Ajisaka, Shigeru; Žunkovič, Bojan; Dubi, Yonatan

    2015-01-01

    The molecular photo-cell is a single molecular donor-acceptor complex attached to electrodes and subject to external illumination. Besides the obvious relevance to molecular photo-voltaics, the molecular photo-cell is of interest being a paradigmatic example for a system that inherently operates in out-of-equilibrium conditions and typically far from the linear response regime. Moreover, this system includes electrons, phonons and photons, and environments which induce coherent and incoherent processes, making it a challenging system to address theoretically. Here, using an open quantum systems approach, we analyze the non-equilibrium transport properties and energy conversion performance of a molecular photo-cell, including both coherent and incoherent processes and treating electrons, photons, and phonons on an equal footing. We find that both the non-equilibrium conditions and decoherence play a crucial role in determining the performance of the photovoltaic conversion and the optimal energy configuration of the molecular system. PMID:25660494

  2. Radiative electron capture in nonequilibrium plasmas

    SciTech Connect

    Milchberg, H.M.; Weisheit, J.C.

    1982-01-19

    Formulae have been obtained for the degree of linear polarization of recombination radiation from a homogeneous plasma having an anisotropic electron velocity distribution, f(v vector), characterized by an axis of symmetry. Polarization measurements are described which utilize these formulae to determine aspects of the anisotropy such as the symmetry axis direction and the lowest order even angular moments of f(v vector). As a special case, if the plasma conforms to a distribution such as a bi-Maxwellian with drift, one can determine the quantities u/sub D//T/sub parallel to/ and (1/T/sub parallel to/ - 1/T/sub perpendicular to/) which involve the electron drift speed, and the perpendicular and parallel electron temperatures. Also, the radiative recombination rate has been calculated for ions whose speeds are comparable to or greater than the electron thermal speed. The change in the rate is small for thermonuclear products in fusion plasmas, but large for cosmic rays in interstellar plasma.

  3. Electron transport property of tetrathiafulvalene molecule

    SciTech Connect

    Mondal, Rajkumar; Bhattacharya, Barnali; Deb, Jyotirmoy; Sarkar, Utpal

    2016-05-23

    We have investigated electron transport behavior of tetrathiafulvalene molecule connected with zigzag graphene nanoribbon (zGNR) using density functional theory combined with non-equilibrium Green’s function method. We have reported the transmission coefficient of the scattering region at different bias voltage to explain the nature of the current.

  4. Nonequilibrium charge transport in an interacting open system: Two-particle resonance and current asymmetry

    NASA Astrophysics Data System (ADS)

    Roy, Dibyendu; Soori, Abhiram; Sen, Diptiman; Dhar, Abhishek

    2009-08-01

    We use the Lippman-Schwinger scattering theory to study nonequilibrium electron transport through an interacting open quantum dot. The two-particle current is evaluated exactly while we use perturbation theory to calculate the current when the leads are Fermi liquids at different chemical potentials. We find an interesting two-particle resonance induced by the interaction and obtain criteria to observe it when a small bias is applied across the dot. Finally, for a system without spatial inversion symmetry, we find that the two-particle current is quite different depending on whether the electrons are incident from the left or the right lead.

  5. Nonequilibrium phase transitions in cuprates observed by ultrafast electron crystallography.

    PubMed

    Gedik, Nuh; Yang, Ding-Shyue; Logvenov, Gennady; Bozovic, Ivan; Zewail, Ahmed H

    2007-04-20

    Nonequilibrium phase transitions, which are defined by the formation of macroscopic transient domains, are optically dark and cannot be observed through conventional temperature- or pressure-change studies. We have directly determined the structural dynamics of such a nonequilibrium phase transition in a cuprate superconductor. Ultrafast electron crystallography with the use of a tilted optical geometry technique afforded the necessary atomic-scale spatial and temporal resolutions. The observed transient behavior displays a notable "structural isosbestic" point and a threshold effect for the dependence of c-axis expansion (Deltac) on fluence (F), with Deltac/F = 0.02 angstrom/(millijoule per square centimeter). This threshold for photon doping occurs at approximately 0.12 photons per copper site, which is unexpectedly close to the density (per site) of chemically doped carriers needed to induce superconductivity.

  6. Dynamical Cooper pairing in nonequilibrium electron-phonon systems

    NASA Astrophysics Data System (ADS)

    Knap, Michael; Babadi, Mehrtash; Refael, Gil; Martin, Ivar; Demler, Eugene

    2016-12-01

    We analyze Cooper pairing instabilities in strongly driven electron-phonon systems. The light-induced nonequilibrium state of phonons results in a simultaneous increase of the superconducting coupling constant and the electron scattering. We demonstrate that the competition between these effects leads to an enhanced superconducting transition temperature in a broad range of parameters. Our results may explain the observed transient enhancement of superconductivity in several classes of materials upon irradiation with high intensity pulses of terahertz light, and may pave new ways for engineering high-temperature light-induced superconducting states.

  7. Dynamical Cooper pairing in nonequilibrium electron-phonon systems

    SciTech Connect

    Knap, Michael; Babadi, Mehrtash; Refael, Gil; Martin, Ivar; Demler, Eugene

    2016-12-08

    In this paper, we analyze Cooper pairing instabilities in strongly driven electron-phonon systems. The light-induced nonequilibrium state of phonons results in a simultaneous increase of the superconducting coupling constant and the electron scattering. We demonstrate that the competition between these effects leads to an enhanced superconducting transition temperature in a broad range of parameters. Finally, our results may explain the observed transient enhancement of superconductivity in several classes of materials upon irradiation with high intensity pulses of terahertz light, and may pave new ways for engineering high-temperature light-induced superconducting states.

  8. Combined physical and chemical nonequilibrium transport model: Analytical solution, moments, and application to colloids

    USDA-ARS?s Scientific Manuscript database

    The transport of solutes and colloids in porous media is influenced by a variety of physical and chemical nonequilibrium processes. A combined physical–chemical nonequilibrium (PCNE) model was therefore used to describe general mass transport. The model partitions the pore space into “mobile” and “i...

  9. NON-EQUILIBRIUM ELECTRONS IN THE OUTSKIRTS OF GALAXY CLUSTERS

    SciTech Connect

    Avestruz, Camille; Nagai, Daisuke; Lau, Erwin T.; Nelson, Kaylea E-mail: camille.avestruz@yale.edu

    2015-08-01

    The analysis of X-ray and Sunyaev–Zel’dovich measurements of the intracluster medium (ICM) assumes that electrons are in thermal equilibrium with ions in the plasma. However, in the outskirts of galaxy clusters, the electron–ion equilibration timescale can become comparable to the Hubble time, leading to systematic biases in cluster mass estimates and mass-observable scaling relations. To quantify an upper limit of the impact of non-equilibrium electrons, we use a mass-limited sample of simulated galaxy clusters taken from a cosmological simulation with a two-temperature model that assumes the Spitzer equilibration time for the electrons and ions. We show that the temperature bias is more pronounced in more massive and rapidly accreting clusters. For the most extreme case, we find that the bias is of the order of 10% at half of the cluster virial radius and increases to 40% at the edge of the cluster. Gas in filaments is less susceptible to the non-equilibrium effect, leading to azimuthal variations in the temperature bias at large cluster-centric radii. Using mock Chandra observations of simulated clusters, we show that the bias manifests in ultra-deep X-ray observations of cluster outskirts and quantify the resulting biases in hydrostatic mass and cluster temperature derived from these observations. We provide a mass-dependent fitting function for the temperature bias profile, which can be useful for modeling the effect of electron-ion equilibration in galaxy clusters.

  10. Two-Temperature Model of Nonequilibrium Electron Relaxation:. a Review

    NASA Astrophysics Data System (ADS)

    Singh, Navinder

    The present paper is a review of the phenomena related to nonequilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls kinetic equation has been applied to study the ultra-fast (femto-second) electronic relaxation in various metallic systems. The advent of new ultra-fast (femto-second) laser technology and pump-probe spectroscopy has produced wealth of new results for micro- and nano-scale electronic technology. The aim of this paper is to clarify the TTM, conditions of its validity and nonvalidity, its modifications for nano-systems, to sum-up the progress, and to point out open problems in this field. We also give a phenomenological integro-differential equation for the kinetics of nondegenerate electrons that goes beyond the TTM.

  11. Non-Equilibrium Hyperbolic Transport in Transcriptional Regulation

    PubMed Central

    Hernández-Lemus, Enrique; Correa-Rodríguez, María D.

    2011-01-01

    In this work we studied memory and irreversible transport phenomena in a non-equilibrium thermodynamical model for genomic transcriptional regulation. Transcriptional regulation possess an extremely complex phenomenology, and it is, of course, of foremost importance in organismal cell development and in the pathogenesis of complex diseases. A better understanding of the way in which these processes occur is mandatory to optimize the construction of gene regulatory networks, but also to connect these networks with multi-scale phenomena (e.g. metabolism, signalling pathways, etc.) under an integrative Systems Biology-like vision. In this paper we analyzed three simple mechanisms of genetic stimulation: an instant pulse, a periodic biochemical signal and a saturation process with sigmoidal kinetics and from these we derived the system's thermodynamical response, in the form of, for example, anomalous transcriptional bursts. PMID:21754990

  12. A Cartesian quasi-classical model to nonequilibrium quantum transport: the Anderson impurity model.

    PubMed

    Li, Bin; Levy, Tal J; Swenson, David W H; Rabani, Eran; Miller, William H

    2013-03-14

    We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides accurate results for the resonant level model for a wide range of temperatures, bias, and gate voltages, correcting the flaws of our recently proposed mapping using action-angle variables. When electron-electron interactions are included, a Gaussian function scheme is required to map the two-electron integrals, leading to quantitative results for the Anderson impurity model. In particular, we show that the current mapping is capable of capturing quantitatively the Coulomb blockade effect and the temperature dependence of the current below and above the blockade.

  13. Nonequilibrium Effects in Ion and Electron Transport

    DTIC Science & Technology

    1990-11-01

    Fisica Universidad Nacional Autonoma de Mexico P.O. Box 1-39-B 62191 Cuernavaca, Mor. M~xico ABSTRACT A compilation of recent experimental work on the...and G. Mauri Dipartimento de Matematica dell’Universita Cattolica Brescia, Italy An integral expansion is obtained which reduces under explicitly...di Matematica Physics Department University Cattolica W. Lafayette, IN 47906 via Trieste, 17(317) 494-3014 25121 Brescia Italy 030-57-286 Steven Bajic

  14. Nonequilibrium spin-polarized thermal transport in ferromagnetic-quantum dot-metal system

    NASA Astrophysics Data System (ADS)

    Xu, Li; Li, Zhi-Jian; Niu, Pengbin; Nie, Yi-Hang

    2016-10-01

    We use nonequilibrium Green function to analyze the nonequilibrium spin-polarized thermal transport through the ferromagnetic-quantum dot-metal system, in which a quantum dot (QD) is coupled to the ferromagnetic and metal electrodes with the voltage bias and the temperature shift. The differential thermoelectric conductance L (θ) is always zero and has no relation with the temperature shift when ε is equal to the Fermi level. The positive and negative values of L (θ) manifest the thermoelectric characteristic of electron-like (or hole-like) carrier when the temperature shift is nonzero. The electrostatic potential U becomes spin-dependent, and makes the dot level renormalization when the ferromagnetic-quantum dot-metal system is driven by the voltage bias and the temperature shift. We define that the spin polarization of the currents between the spin current Is and the electric current Ic is denoted as Is /Ic. The spin polarization Is /Ic shows novel and unique physical phenomenon when the voltage bias and the temperature shift are changed in the nonequilibrium state. Another interesting phenomenon is that we can obtain the pure spin current and a zero point of the thermocurrent Ith by adjusting the voltage bias and the temperature shift.

  15. Nonequilibrium transport on a quantum molecular chain in terms of the complex Liouvillian spectrum.

    PubMed

    Tanaka, Satoshi; Kanki, Kazuki; Petrosky, Tomio

    2011-05-01

    The transport process in a molecular chain in a nonequilibrium stationary state is theoretically investigated. The molecule is interacting at both ends with thermal baths of different temperatures, while no dissipation mechanism is contained inside the molecular chain. We have first obtained the nonequilibrium stationary state outside the Hilbert space in terms of the complex spectral representation of Liouvillian. The nonequilibrium stationary state is obtained as an eigenstate of the Liouvillian, which is constructed through the collision invariant of the kinetic equation. The eigenstate of the Liouvillian contains information on the spatial correlation between the molecular chain and the thermal baths. While energy flow in the nonequilibrium state which is due to the first-order correlation can be described by the Landauer formula, the particle current due to the second-order correlation cannot be described by the Landauer formula. The present method provides a simple way to evaluate the energy transport in a molecular chain in a nonequilibrium situation.

  16. The effect of electron-electron interaction induced dephasing on electronic transport in graphene nanoribbons

    SciTech Connect

    Kahnoj, Sina Soleimani; Touski, Shoeib Babaee; Pourfath, Mahdi E-mail: pourfath@iue.tuwien.ac.at

    2014-09-08

    The effect of dephasing induced by electron-electron interaction on electronic transport in graphene nanoribbons is theoretically investigated. In the presence of disorder in graphene nanoribbons, wavefunction of electrons can set up standing waves along the channel and the conductance exponentially decreases with the ribbon's length. Employing the non-equilibrium Green's function formalism along with an accurate model for describing the dephasing induced by electron-electron interaction, we show that this kind of interaction prevents localization and transport of electrons remains in the diffusive regime where the conductance is inversely proportional to the ribbon's length.

  17. Nonequilibrium thermal transport and its relation to linear response

    NASA Astrophysics Data System (ADS)

    Karrasch, C.; Ilan, R.; Moore, J. E.

    2013-11-01

    We study the real-time dynamics of spin chains driven out of thermal equilibrium by an initial temperature gradient TL≠TR using density matrix renormalization group methods. We demonstrate that the nonequilibrium energy current saturates fast to a finite value if the linear-response thermal conductivity is infinite, i.e., if the Drude weight D is nonzero. Our data suggest that a nonintegrable dimerized chain might support such dissipationless transport (D>0). We show that the steady-state value JE of the current for arbitrary TL≠TR is of the functional form JE=f(TL)-f(TR), i.e., it is completely determined by the linear conductance. We argue for this functional form, which is essentially a Stefan-Boltzmann law in this integrable model; for the XXX ferromagnet, f can be computed via the thermodynamic Bethe ansatz in good agreement with the numerics. Inhomogeneous systems exhibiting different bulk parameters as well as Luttinger liquid boundary physics induced by single impurities are discussed briefly.

  18. Non-equilibrium Green function method: theory and application in simulation of nanometer electronic devices

    NASA Astrophysics Data System (ADS)

    Do, Van-Nam

    2014-09-01

    We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes.

  19. Electronic transport in patterned graphene nanoroads

    NASA Astrophysics Data System (ADS)

    de Almeida, J. M.; Rocha, A. R.; Singh, Abhshek K.; Fazzio, A.; da Silva, Antônio J. R.

    2013-12-01

    Graphane, hydrogenated graphene, can be patterned into electronic devices by selectively removing hydrogen atoms. The most simple of such devices is the so-called nanoroad, analogous to the graphene nanoribbon, where confinement—and the opening of a gap—is obtained without the need for breaking the carbon bonds. In this work we address the electronic transport properties of such systems considering different hydrogen impurities within the conduction channel. We show, using a combination of density functional theory and non-equilibrium Green’s functions, that hydrogen leads to significant changes in the transport properties and in some cases to current polarization.

  20. Electron Transport in Solvated Porous Nanocarbons

    NASA Astrophysics Data System (ADS)

    Baskin, Artem; Kral, Petr

    2013-03-01

    We study electron transport in porous nanocarbons (PNCs) in vacuum, gases, and ionic solutions. Using state of the art electronic structure methods and nonequilibrium Green's functions techniques, we explore the band structures and the current-voltage characteristics of PNCs with different sizes, shapes, positioning and functionalization of pores, edges, and types of electrodes. We find that the presence of ions and molecules around PNCs can largely influence their electron transmissivity. Therefore, PNCs could be used for highly sensitive detection of ions and polar molecules passing around them.

  1. Electron transport in doped fullerene molecular junctions

    NASA Astrophysics Data System (ADS)

    Kaur, Milanpreet; Sawhney, Ravinder Singh; Engles, Derick

    The effect of doping on the electron transport of molecular junctions is analyzed in this paper. The doped fullerene molecules are stringed to two semi-infinite gold electrodes and analyzed at equilibrium and nonequilibrium conditions of these device configurations. The contemplation is done using nonequilibrium Green’s function (NEGF)-density functional theory (DFT) to evaluate its density of states (DOS), transmission coefficient, molecular orbitals, electron density, charge transfer, current, and conductance. We conclude from the elucidated results that Au-C16Li4-Au and Au-C16Ne4-Au devices behave as an ordinary p-n junction diode and a Zener diode, respectively. Moreover, these doped fullerene molecules do not lose their metallic nature when sandwiched between the pair of gold electrodes.

  2. A numerical model of non-equilibrium thermal plasmas. I. Transport properties

    SciTech Connect

    Zhang XiaoNing; Xia WeiDong; Li HePing; Murphy, Anthony B.

    2013-03-15

    A self-consistent and complete numerical model for investigating the fundamental processes in a non-equilibrium thermal plasma system consists of the governing equations and the corresponding physical properties of the plasmas. In this paper, a new kinetic theory of the transport properties of two-temperature (2-T) plasmas, based on the solution of the Boltzmann equation using a modified Chapman-Enskog method, is presented. This work is motivated by the large discrepancies between the theories for the calculation of the transport properties of 2-T plasmas proposed by different authors in previous publications. In the present paper, the coupling between electrons and heavy species is taken into account, but reasonable simplifications are adopted, based on the physical fact that m{sub e}/m{sub h} Much-Less-Than 1, where m{sub e} and m{sub h} are, respectively, the masses of electrons and heavy species. A new set of formulas for the transport coefficients of 2-T plasmas is obtained. The new theory has important physical and practical advantages over previous approaches. In particular, the diffusion coefficients are complete and satisfy the mass conversation law due to the consideration of the coupling between electrons and heavy species. Moreover, this essential requirement is satisfied without increasing the complexity of the transport coefficient formulas. Expressions for the 2-T combined diffusion coefficients are obtained. The expressions for the transport coefficients can be reduced to the corresponding well-established expressions for plasmas in local thermodynamic equilibrium for the case in which the electron and heavy-species temperatures are equal.

  3. Thermal transport through a spin-phonon interacting junction: A nonequilibrium Green's function method study

    NASA Astrophysics Data System (ADS)

    Zhang, Zu-Quan; Lü, Jing-Tao

    2017-09-01

    Using the nonequilibrium Green's function method, we consider heat transport in an insulating ferromagnetic spin chain model with spin-phonon interaction under an external magnetic field. Employing the Holstein-Primakoff transformation to the spin system, we treat the resulted magnon-phonon interaction within the self-consistent Born approximation. We find the magnon-phonon coupling can change qualitatively the magnon thermal conductance in the high-temperature regime. At a spectral mismatched ferromagnetic-normal insulator interface, we also find thermal rectification and negative differential thermal conductance due to the magnon-phonon interaction. We show that these effects can be effectively tuned by the external applied magnetic field, a convenient advantage absent in anharmonic phonon and electron-phonon systems studied before.

  4. The role of non-equilibrium vibrational structures in electronic coherence and recoherence in pigment-protein complexes

    NASA Astrophysics Data System (ADS)

    Chin, A. W.; Prior, J.; Rosenbach, R.; Caycedo-Soler, F.; Huelga, S. F.; Plenio, M. B.

    2013-02-01

    Recent observations of oscillatory features in the optical response of photosynthetic complexes have revealed evidence for surprisingly long-lasting electronic coherences which can coexist with energy transport. These observations have ignited multidisciplinary interest in the role of quantum effects in biological systems, including the fundamental question of how electronic coherence can survive in biological surroundings. Here we show that the non-trivial spectral structures of protein fluctuations can generate non-equilibrium processes that lead to the spontaneous creation and sustenance of electronic coherence, even at physiological temperatures. Developing new advanced simulation tools to treat these effects, we provide a firm microscopic basis to successfully reproduce the experimentally observed coherence times in the Fenna-Matthews-Olson complex, and illustrate how detailed quantum modelling and simulation can shed further light on a wide range of other non-equilibrium processes which may be important in different photosynthetic systems.

  5. Reactive species in non-equilibrium atmospheric-pressure plasmas: Generation, transport, and biological effects

    NASA Astrophysics Data System (ADS)

    Lu, X.; Naidis, G. V.; Laroussi, M.; Reuter, S.; Graves, D. B.; Ostrikov, K.

    2016-05-01

    Non-equilibrium atmospheric-pressure plasmas have recently become a topical area of research owing to their diverse applications in health care and medicine, environmental remediation and pollution control, materials processing, electrochemistry, nanotechnology and other fields. This review focuses on the reactive electrons and ionic, atomic, molecular, and radical species that are produced in these plasmas and then transported from the point of generation to the point of interaction with the material, medium, living cells or tissues being processed. The most important mechanisms of generation and transport of the key species in the plasmas of atmospheric-pressure plasma jets and other non-equilibrium atmospheric-pressure plasmas are introduced and examined from the viewpoint of their applications in plasma hygiene and medicine and other relevant fields. Sophisticated high-precision, time-resolved plasma diagnostics approaches and techniques are presented and their applications to monitor the reactive species and plasma dynamics in the plasma jets and other discharges, both in the gas phase and during the plasma interaction with liquid media, are critically reviewed. The large amount of experimental data is supported by the theoretical models of reactive species generation and transport in the plasmas, surrounding gaseous environments, and plasma interaction with liquid media. These models are presented and their limitations are discussed. Special attention is paid to biological effects of the plasma-generated reactive oxygen and nitrogen (and some other) species in basic biological processes such as cell metabolism, proliferation, survival, etc. as well as plasma applications in bacterial inactivation, wound healing, cancer treatment and some others. Challenges and opportunities for theoretical and experimental research are discussed and the authors' vision for the emerging convergence trends across several disciplines and application domains is presented to

  6. Analysis of H atoms in a negative ion source plasma with the non-equilibrium electron energy distribution function.

    PubMed

    Koga, S; Shibata, T; Terasaki, R; Kameyama, N; Hatayama, A; Bacal, M; Tsumori, K

    2012-02-01

    In negative ion sources for the neutral beam injection, it is important to calculate H atom flux onto the plasma grid (PG) surface for the evaluation of H(-) production on the PG surface. We have developed a neutral (H(2) molecules and H atoms) transport code. In the present study, the neutral transport code is applied to the analysis of the H(2) and H transport in a NIFS-R&D ion source in order to calculate the flux onto the PG surface. Taking into account non-equilibrium feature of the electron energy distribution function (EEDF), i.e., the fast electron component, we have done the neutral transport simulation. The results suggest that the precise evaluation of the EEDF, especially in the energy range 15 eV < E < 30 eV is important for the dissociation rate of H(2) molecules by the electron impact collision and the resultant H atom flux on the PG.

  7. Fundamental kinetics and innovative applications of nonequilibrium atomic vibration in thermal energy transport and conversion

    NASA Astrophysics Data System (ADS)

    Shin, Seungha

    All energy conversion inefficiencies begin with emission of resonant atomic motions, e.g., vibrations, and are declared as waste heat once these motions thermalize to equilibrium. The nonequilibrium energy occupancy of the vibrational modes can be targeted as a harvestable, low entropy energy source for direct conversion to electric energy. Since the lifetime of these resonant vibrations is short, special nanostructures are required with the appropriate tuning of the kinetics. These in turn require multiscale, multiphysics treatments. Atomic vibration is described with quasiparticle phonon in solid, and the optical phonon emission is dominant relaxation channel in semiconductors. These optical modes become over-occupied when their emission rate becomes larger than their decay rate, thus hindering energy relaxation and transport in devices. Effective removal of these phonons by drifting electrons is investigated by manipulating the electron distribution to have higher population in the low-energy states, thus allowing favorable phonon absorption. This is done through introduction, design and analysis of a heterobarrier conducting current, where the band gap is controlled by alloying, thus creating a spatial variation which is abrupt followed by a linear gradient (to ensure directed current). Self-consistent ensemble Monte Carlo simulations based on interaction kinetics between electron and phonon show that up to 19% of the phonon energy is converted to electric potential with an optimized GaAs/AlxGa1-xAs barrier structure over a range of current and electron densities, and this system is also verified through statistical entropy analysis. This direct energy conversion improves the device performance with lower operation temperature and enhances overall energy conversion efficiency. Through this study, the paradigm for harvesting the resonant atomic vibration is proposed, reversing the general role of phonon as only causing electric potential drop. Fundamentals

  8. Resistance of Ag-silicene-Ag junctions: A combined nonequilibrium Green's function and Boltzmann transport study

    NASA Astrophysics Data System (ADS)

    Wang, Yun-Peng; Fry, J. N.; Cheng, Hai-Ping

    2013-09-01

    For several years the electronic structure properties of the two-dimensional system silicene have been studied extensively. Electron transport across metal-silicene junctions, however, remains relatively unexplored. To address this issue, we developed and implemented a theoretical framework that utilizes the tight-binding Fisher-Lee relation to span nonequilibrium Green's function (NEGF) techniques, the scattering method, and semiclassical Boltzmann transport theory. Within this hybrid quantum-classical, two-scale framework, we calculated transmission and reflection coefficients of monolayer and bilayer Ag-silicene-Ag junctions using the NEGF method in conjunction with density functional theory; derived and calculated the group velocities; and computed resistance using the semiclassical Boltzmann equation. We found that resistances of these junctions are ˜0.08fΩm2 for monolayer silicene junctions and ˜0.3fΩm2 for bilayer ones; factors of ˜8 and ˜2, respectively, smaller than Sharvin resistances estimated via the Landauer formalism.

  9. Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA

    NASA Astrophysics Data System (ADS)

    Papior, Nick; Lorente, Nicolás; Frederiksen, Thomas; García, Alberto; Brandbyge, Mads

    2017-03-01

    We present novel methods implemented within the non-equilibrium Green function code (NEGF) TRANSIESTA based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes (Ne ≥ 1) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour optimizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable matrix inversion, performance-critical pivoting, and hybrid parallelization. Additionally, a generic NEGF ;post-processing; code (TBTRANS/PHTRANS) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, Ne ≥ 1 electrode capability, bond-currents, generalized interface for user-defined tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding 106 atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems.

  10. Current & Heat Transport in Graphene Nanoribbons: Role of Non-Equilibrium Phonons

    NASA Astrophysics Data System (ADS)

    Pennington, Gary; Finkenstadt, Daniel

    2010-03-01

    The conducting channel of a graphitic nanoscale device is expected to experience a larger degree of thermal isolation when compared to traditional inversion channels of electronic devices. This leads to enhanced non-equilibrium phonon populations which are likely to adversely affect the mobility of graphene-based nanoribbons due to enhanced phonon scattering. Recent reports indicating the importance of carrier scattering with substrate surface polar optical phonons in carbon nanotubes^1 and graphene^2,3 show that this mechanism may allow enhanced heat removal from the nanoribbon channel. To investigate the effects of hot phonon populations on current and heat conduction, we solve the graphene nanoribbon multiband Boltzmann transport equation. Monte Carlo transport techniques are used since phonon populations may be tracked and updated temporally.^4 The electronic structure is solved using the NRL Tight-Binding method,^5 where carriers are scattered by confined acoustic, optical, edge and substrate polar optical phonons. [1] S. V. Rotkin et al., Nano Lett. 9, 1850 (2009). [2] J. H. Chen, C. Jang, S. Xiao, M. Ishigami and M. S. Fuhrer, Nature Nanotech. 3, 206 (2008). [3] V. Perebeinos and P. Avouris, arXiv:0910.4665v1 [cond-mat.mes-hall] (2009). [4] P. Lugli et al., Appl. Phys. Lett. 50, 1251 (1987). [5] D. Finkenstadt, G. Pennington & M.J. Mehl, Phys. Rev. B 76, 121405(R) (2007).

  11. Typical pure nonequilibrium steady states and irreversibility for quantum transport.

    PubMed

    Monnai, Takaaki; Yuasa, Kazuya

    2016-07-01

    It is known that each single typical pure state in an energy shell of a large isolated quantum system well represents a thermal equilibrium state of the system. We show that such typicality holds also for nonequilibrium steady states (NESS's). We consider a small quantum system coupled to multiple infinite reservoirs. In the long run, the total system reaches a unique NESS. We identify a large Hilbert space from which pure states of the system are to be sampled randomly and show that the typical pure states well describe the NESS. We also point out that the irreversible relaxation to the unique NESS is important to the typicality of the pure NESS's.

  12. Numerical modelling of non-equilibrium graded sediment transport in a curved open channel

    NASA Astrophysics Data System (ADS)

    Bui, Minh Duc; Rutschmann, Peter

    2010-06-01

    The computer code FAST3D has been developed to calculate flow and sediment transport in open channels. In the code, the flow field is calculated by solving the full Reynolds-averaged Navier-Stokes equations with k-ɛ turbulence model; the bed-load transport is simulated with a non-equilibrium model containing an important parameter, the so-called non-equilibrium adaptation length, which characterizes the distance for sediment to adjust from a non-equilibrium state to an equilibrium state; the bed deformation is obtained from an overall mass-balance equation for sediment transport. The governing equations are solved numerically with a finite volume method on an adaptive, non-staggered grid. The former model assumed uniform bed material. In order to take into account the influence of grain-size distribution of the bed-surface on the evolution of the bed topography and consequently also on the flow field, a sediment transport module has been presently developed by the authors at the Institute of Hydraulic and Water Resources Engineering, Technische Universität München, Germany, for fractional sediment transport using a multiple layer model. This paper presents the numerical results for sediment sorting and the bed deformation in a curved alluvial channel under unsteady-flow conditions according to Yen and Lee (1995). The calculations were compared with data from laboratory measurements. Further, the sensitivity of the simulated results to the non-equilibrium adaptation length is investigated.

  13. Theoretical study on electron-phonon coupling factor and electron-ion nonequilibrium process in uranium

    NASA Astrophysics Data System (ADS)

    Li, Zi; Wang, Cong; Zhao, Jize; Kang, Wei; Zhang, Ping

    2017-02-01

    Rapid laser heating is an important experimental technique to achieve extreme conditions for uranium. Theoretical simulations of the electron-ion nonequilibrium energy relaxation after laser heating usually employ a two-temperature model using the thermal quantities of the electron heat capacity and the electron-phonon coupling factor as input parameters. Based on the first-principles calculations of the electron density of states and Eliashberg function, we theoretically determine the thermal quantities and their dependence on electron temperature and external pressure for uranium and revealed the connection between the thermal quantities and the electron density of states. The electron/ion temperature evolution was examined by employing the two-temperature model with the obtained thermal quantities. The time/temperature at the peak/equilibrium point of the temperature evolution curve was examined for different external pressures and different laser energy densities. We found that the approximation of a linear temperature-dependent electron heat capacity is acceptable at a low energy density, while at a high energy density, the electron temperature dependence of the electron heat capacity and the coupling factor from the first-principles calculations must be considered.

  14. Exact Nonequilibrium Transport in the Topological Kondo Effect

    NASA Astrophysics Data System (ADS)

    Béri, B.

    2017-07-01

    A leading candidate for the experimental confirmation of the nonlocal quantum dynamics of Majorana fermions is the topological Kondo effect, predicted for mesoscopic superconducting islands connected to metallic leads. We identify an anisotropic, Toulouse-like, limit of the topological Kondo problem where the full nonequilibrium conductance and shot noise can be calculated exactly. Near the Kondo fixed point, we find novel asymptotic features including a universal conductance scaling function and fractional charge quantization observable via the Fano factor. In the universal regime, our results apply for generic anisotropy and even away from the Kondo limit as long as the system supports an emergent topological Kondo fixed point. Our approach thus provides key new qualitative insights and exact expressions for quantitative comparisons to future experimental data.

  15. A non-equilibrium equation-of-motion approach to quantum transport utilizing projection operators.

    PubMed

    Ochoa, Maicol A; Galperin, Michael; Ratner, Mark A

    2014-11-12

    We consider a projection operator approach to the non-equilibrium Green function equation-of-motion (PO-NEGF EOM) method. The technique resolves problems of arbitrariness in truncation of an infinite chain of EOMs and prevents violation of symmetry relations resulting from the truncation (equivalence of left- and right-sided EOMs is shown and symmetry with respect to interchange of Fermi or Bose operators before truncation is preserved). The approach, originally developed by Tserkovnikov (1999 Theor. Math. Phys. 118 85) for equilibrium systems, is reformulated to be applicable to time-dependent non-equilibrium situations. We derive a canonical form of EOMs, thus explicitly demonstrating a proper result for the non-equilibrium atomic limit in junction problems. A simple practical scheme applicable to quantum transport simulations is formulated. We perform numerical simulations within simple models and compare results of the approach to other techniques and (where available) also to exact results.

  16. Non-equilibrium vibrational and electron energy distribution functions in mtorr, high-electron-density nitrogen discharges and afterglows

    NASA Astrophysics Data System (ADS)

    Capitelli, M.; Colonna, G.; D’Ammando, G.; Laricchiuta, A.; Pietanza, L. D.

    2017-03-01

    Non-equilibrium vibrational distributions (vdf) and non-equilibrium electron energy distribution functions (eedf) in a nitrogen plasma at low pressure (mtorr) have been calculated by using a time-dependent plasma physics model coupled to the Boltzmann equation and heavy particle kinetics. Different case studies have been selected showing the non-equilibrium character of both vdf and eedf under discharge and post-discharge conditions in the presence of large concentrations of electrons. Particular attention is devoted to the electron-molecule resonant vibrational excitation cross sections acting in the whole vibrational ladder. The results in the post-discharge conditions show the interplay of superelastic vibrational and electronic collisions in forming structures in the eedf. The link between the present results in the mtorr afterglow regime with the existing eedf in the torr and atmospheric regimes is discussed.

  17. Space charge corrected electron emission from an aluminum surface under non-equilibrium conditions

    SciTech Connect

    Wendelen, W.; Bogaerts, A.; Mueller, B. Y.; Rethfeld, B.; Autrique, D.

    2012-06-01

    A theoretical study has been conducted of ultrashort pulsed laser induced electron emission from an aluminum surface. Electron emission fluxes retrieved from the commonly employed Fowler-DuBridge theory were compared to fluxes based on a laser-induced non-equilibrium electron distribution. As a result, the two- and three-photon photoelectron emission parameters for the Fowler-DuBridge theory have been approximated. We observe that at regimes where photoemission is important, laser-induced electron emission evolves in a more smooth manner than predicted by the Fowler-DuBridge theory. The importance of the actual electron distribution decreases at higher laser fluences, whereas the contribution of thermionic emission increases. Furthermore, the influence of a space charge effect on electron emission was evaluated by a one dimensional particle-in-cell model. Depending on the fluences, the space charge reduces the electron emission by several orders of magnitude. The influence of the electron emission flux profiles on the effective electron emission was found to be negligible. However, a non-equilibrium electron velocity distribution increases the effective electron emission significantly. Our results show that it is essential to consider the non-equilibrium electron distribution as well as the space charge effect for the description of laser-induced photoemission.

  18. Models to simulate preferential/nonequilibrium flow and transport in the vadose zone.

    NASA Astrophysics Data System (ADS)

    Simunek, J.; van Genuchten, M. T.

    2004-12-01

    We present a new version of the HYDRUS code that includes various approaches for modeling preferential and nonequilibrium flow and transport in the vadose zone. Existing approaches differ in terms of their underlying assumptions and complexity. They range from relatively simplistic models to more complex physically based dual-porosity and dual-permeability type models. A relatively simple dual-porosity flow model results when the Richards equation is combined with composite equations for the hydraulic properties to account for both soil textural and soil structural effects on flow. The simplest nonequilibrium flow model, a single-porosity model, which distinguishes between actual and equilibrium water contents, is based on a formulation by Ross and Smettem (2000) that requires only one additional parameter to account for nonequilibrium. A more complex dual-porosity, mobile-immobile water flow model results when the Richards or kinematic wave equations are used for flow in the fractures, and immobile water is assumed to exist in the matrix. We also discuss various dual-permeability models, including the formulation of Gerke and van Genuchten (1993a) and the kinematic wave approach as used in the MACRO model of Jarvis (1994). These models differ mainly in the description of the flow in the macropores. Several examples and comparisons of equilibrium and various nonequilibrium flow and transport models are also provided.

  19. Laser-excitation of electrons and nonequilibrium energy transfer to phonons in copper

    NASA Astrophysics Data System (ADS)

    Weber, S. T.; Rethfeld, B.

    2017-09-01

    After the irradiation of a copper sample with an ultrashort laser pulse, electrons do not follow a Fermi distribution anymore but instead are in a nonequilibrium state. In contrast, the lattice cannot be excited directly by the laser pulse, due to the frequency mismatch. The energy increase in the phononic system only happens due to electron-phonon scattering. We investigate the initial electron dynamics using full Boltzmann-type collision integrals, including material-dependent characteristics by implementing a realistic density of states. We show results on the absorbed energy, details of the electronic nonequilibrium and the resulting electron-phonon coupling parameter in dependence on the photon energy. Our results show a counteracting dependence on the photon energy, which, on the one hand, enables the d-band electrons to absorb high-energy photons and on the other hand, increases the probability of multi-photon absorption.

  20. Non-Equilibrium Sediment Transport Modeling - Extensions and Applications

    DTIC Science & Technology

    2013-01-01

    waves, in vegetated water bodies, and by overland flow. Even though different flow models are used in these cases, the sediment transport models are...the flow model adopts the phase-averaged shallow water flow equations with wave-induced radiation stresses coupled with a spectral wave...case of vegetated channels, the vegetation drag and inertia forces are considered in the momentum equations and the sediment transport capacity is

  1. Electron Energy Distribution and Transfer Phenomena in Non-Equilibrium Gases

    DTIC Science & Technology

    2016-09-01

    AFRL-RQ-WP-TR-2016-0130 ELECTRON ENERGY DISTRIBUTION AND TRANSFER PHENOMENA IN NON-EQUILIBRIUM GASES Steven F. Adams and Bradley S...2. REPORT TYPE 3. DATES COVERED (From - To) September 2016 Final 15 March 2010 – 16 September 2016 4. TITLE AND SUBTITLE ELECTRON ENERGY DISTRIBUTION...and ultimately control the distribution of electronic and kinetic energies within low temperature plasmas and enhance the understanding of phenomena

  2. Quantum dissipative effects on non-equilibrium transport through a single-molecular transistor: The Anderson-Holstein-Caldeira-Leggett model

    NASA Astrophysics Data System (ADS)

    Raju, Ch. Narasimha; Chatterjee, Ashok

    2016-01-01

    The Anderson-Holstein model with Caldeira-Leggett coupling with environment is considered to describe the damping effect in a single molecular transistor (SMT) which comprises a molecular quantum dot (with electron-phonon interaction) mounted on a substrate (environment) and coupled to metallic electrodes. The electron-phonon interaction is first eliminated using the Lang-Firsov transformation and the spectral density function, charge current and differential conductance are then calculated using the non-equilibrium Keldysh Green function technique. The effects of damping rate, and electron-electron and electron-phonon interactions on the transport properties of SMT are studied at zero temperature.

  3. Quantum dissipative effects on non-equilibrium transport through a single-molecular transistor: The Anderson-Holstein-Caldeira-Leggett model

    PubMed Central

    Raju, Ch. Narasimha; Chatterjee, Ashok

    2016-01-01

    The Anderson-Holstein model with Caldeira-Leggett coupling with environment is considered to describe the damping effect in a single molecular transistor (SMT) which comprises a molecular quantum dot (with electron-phonon interaction) mounted on a substrate (environment) and coupled to metallic electrodes. The electron-phonon interaction is first eliminated using the Lang-Firsov transformation and the spectral density function, charge current and differential conductance are then calculated using the non-equilibrium Keldysh Green function technique. The effects of damping rate, and electron-electron and electron-phonon interactions on the transport properties of SMT are studied at zero temperature. PMID:26732725

  4. Nonlinear closure relations theory for transport processes in nonequilibrium systems.

    PubMed

    Sonnino, Giorgio

    2009-05-01

    A decade ago, a macroscopic theory for closure relations has been proposed for systems out of Onsager's region. This theory is referred to as the thermodynamic field theory (TFT). The aim of this work was to determine the nonlinear flux-force relations that respect the thermodynamic theorems for systems far from equilibrium. We propose a formulation of the TFT where one of the basic restrictions, namely, the closed-form solution for the skew-symmetric piece of the transport coefficients, has been removed. In addition, the general covariance principle is replaced by the De Donder-Prigogine thermodynamic covariance principle (TCP). The introduction of TCP requires the application of an appropriate mathematical formalism, which is referred to as the entropy-covariant formalism. By geometrical arguments, we prove the validity of the Glansdorff-Prigogine universal criterion of evolution. A new set of closure equations determining the nonlinear corrections to the linear ("Onsager") transport coefficients is also derived. The geometry of the thermodynamic space is non-Riemannian. However, it tends to be Riemannian for high values of the entropy production. In this limit, we recover the transport equations found by the old theory. Applications of our approach to transport in magnetically confined plasmas, materials submitted to temperature, and electric potential gradients or to unimolecular triangular chemical reactions can be found at references cited herein. Transport processes in tokamak plasmas are of particular interest. In this case, even in the absence of turbulence, the state of the plasma remains close to (but, it is not in) a state of local equilibrium. This prevents the transport relations from being linear.

  5. Curl flux, coherence, and population landscape of molecular systems: nonequilibrium quantum steady state, energy (charge) transport, and thermodynamics.

    PubMed

    Zhang, Zhedong; Wang, Jin; Zhang, Z D; Wang, J

    2014-06-28

    We established a theoretical framework in terms of the curl flux, population landscape, and coherence for non-equilibrium quantum systems at steady state, through exploring the energy and charge transport in molecular processes. The curl quantum flux plays the key role in determining transport properties and the system reaches equilibrium when flux vanishes. The novel curl quantum flux reflects the degree of non-equilibriumness and the time-irreversibility. We found an analytical expression for the quantum flux and its relationship to the environmental pumping (non-equilibriumness quantified by the voltage away from the equilibrium) and the quantum tunneling. Furthermore, we investigated another quantum signature, the coherence, quantitatively measured by the non-zero off diagonal element of the density matrix. Populations of states give the probabilities of individual states and therefore quantify the population landscape. Both curl flux and coherence depend on steady state population landscape. Besides the environment-assistance which can give dramatic enhancement of coherence and quantum flux with high voltage at a fixed tunneling strength, the quantum flux is promoted by the coherence in the regime of small tunneling while reduced by the coherence in the regime of large tunneling, due to the non-monotonic relationship between the coherence and tunneling. This is in contrast to the previously found linear relationship. For the systems coupled to bosonic (photonic and phononic) reservoirs the flux is significantly promoted at large voltage while for fermionic (electronic) reservoirs the flux reaches a saturation after a significant enhancement at large voltage due to the Pauli exclusion principle. In view of the system as a quantum heat engine, we studied the non-equilibrium thermodynamics and established the analytical connections of curl quantum flux to the transport quantities such as energy (charge) transfer efficiency, chemical reaction efficiency, energy

  6. Optically Imaged Striped Domains of Nonequilibrium Electronic and Nuclear Spins in a Fractional Quantum Hall Liquid

    NASA Astrophysics Data System (ADS)

    Moore, John N.; Hayakawa, Junichiro; Mano, Takaaki; Noda, Takeshi; Yusa, Go

    2017-02-01

    Using photoluminescence microscopy enhanced by magnetic resonance, we visualize in real space both electron and nuclear polarization occurring in nonequilibrium fraction quantum Hall (FQH) liquids. We observe stripelike domain regions comprising FQH excited states which discretely form when the FQH liquid is excited by a source-drain current. These regions are deformable and give rise to bidirectionally polarized nuclear spins as spin-resolved electrons flow across their boundaries.

  7. Optically Imaged Striped Domains of Nonequilibrium Electronic and Nuclear Spins in a Fractional Quantum Hall Liquid.

    PubMed

    Moore, John N; Hayakawa, Junichiro; Mano, Takaaki; Noda, Takeshi; Yusa, Go

    2017-02-17

    Using photoluminescence microscopy enhanced by magnetic resonance, we visualize in real space both electron and nuclear polarization occurring in nonequilibrium fraction quantum Hall (FQH) liquids. We observe stripelike domain regions comprising FQH excited states which discretely form when the FQH liquid is excited by a source-drain current. These regions are deformable and give rise to bidirectionally polarized nuclear spins as spin-resolved electrons flow across their boundaries.

  8. Thermal Conductivity in Nanoporous Gold Films during Electron-Phonon Nonequilibrium

    DOE PAGES

    Hopkins, Patrick E.; Norris, Pamela M.; Phinney, Leslie M.; ...

    2008-01-01

    The reduction of nanodevices has given recent attention to nanoporous materials due to their structure and geometry. However, the thermophysical properties of these materials are relatively unknown. In this article, an expression for thermal conductivity of nanoporous structures is derived based on the assumption that the finite size of the ligaments leads to electron-ligament wall scattering. This expression is then used to analyze the thermal conductivity of nanoporous structures in the event of electron-phonon nonequilibrium.

  9. Detecting stray microwaves and nonequilibrium quasiparticles in thin films by single-electron tunneling

    NASA Astrophysics Data System (ADS)

    Saira, Olli-Pentti; Maisi, Ville; Kemppinen, Antti; Möttönen, Mikko; Pekola, Jukka

    2013-03-01

    Superconducting thin films and tunnel junctions are the building blocks of many state-of-the-art technologies related to quantum information processing, microwave detection, and electronic amplification. These devices operate at millikelvin temperatures, and - in a naive picture - their fidelity metrics are expected to improve as the temperature is lowered. However, very often one finds in the experiment that the device performance levels off around 100-150 mK. In my presentation, I will address three common physical mechanisms that can cause such saturation: stray microwaves, nonequilibrium quasiparticles, and sub-gap quasiparticle states. The new experimental data I will present is based on a series of studies on quasiparticle transport in Coulomb-blockaded normal-insulator-superconductor tunnel junction devices. We have used a capacitively coupled SET electrometer to detect individual quasiparticle tunneling events in real time. We demonstrate the following record-low values for thin film aluminum: quasiparticle density nqp < 0 . 033 / μm3 , normalized density of sub-gap quasiparticle states (Dynes parameter) γ < 1 . 6 ×10-7 . I will also discuss some sample stage and chip designs that improve microwave shielding.

  10. Upscaling of transport processes in porous media with biofilms in non-equilibrium conditions

    NASA Astrophysics Data System (ADS)

    Orgogozo, Laurent; Golfier, Fabrice; Buès, Michel; Quintard, Michel

    2010-05-01

    In this work, we derive two different Darcy-scale models for the transport of biodegradable solutes in porous media containing a microbial biomass that developed under the form of a biofilm. Biofilms are composed of bacterial populations and extra cellular polymeric substances, and grow attached to a solid-fluid interface, e.g. the pore walls of a water-saturated porous medium. We begin with the pore-scale description of mass transport, mass transfer between phases (fluid phase - generally water - and biofilm phase) and biologically-mediated reactions. Then, two limit cases of non-equilibrium transport are identified and characterized. Finally, these processes are upscaled using the method of volume averaging to obtain two different macroscale mass balance models. The models are derived for specific cases of non-equilibrium reactive transport (i.e., spatial concentration gradients may exist in one or both phases), for which mechanisms of mass transfer or reaction kinetics limit the rate of biodegradation. In both cases, a one-equation model can be developed even if non-equilibrium conditions exist. The validity domains of the two considered transport models (the Reaction-Rate Limited Consumption model - RRLC model - and the Mass Transfer Limited Consumption model - MTLC model) are established in terms of reactive and hydrodynamic conditions of transport (Damköhler number and Péclet number). The RRLC model is found to be consistent with direct numerical simulation (DNS) results at high Péclet and Damköhler numbers, while the applicability of the MTLC model is limited to high Damköhler numbers but low Péclet numbers.

  11. Electron transporting semiconducting polymers in organic electronics.

    PubMed

    Zhao, Xingang; Zhan, Xiaowei

    2011-07-01

    Significant progress has been achieved in the preparation of semiconducting polymers over the past two decades, and successful commercial devices based on them are slowly beginning to enter the market. However, most of the conjugated polymers are hole transporting, or p-type, semiconductors that have seen a dramatic rise in performance over the last decade. Much less attention has been devoted to electron transporting, or n-type, materials that have lagged behind their p-type counterparts. Organic electron transporting materials are essential for the fabrication of organic p-n junctions, organic photovoltaic cells (OPVs), n-channel organic field-effect transistors (OFETs), organic light-emitting diodes (OLEDs) and complementary logic circuits. In this critical review we focus upon recent developments in several classes of electron transporting semiconducting polymers used in OLEDs, OFETs and OPVs, and survey and analyze what is currently known concerning electron transporting semiconductor architecture, electronic structure, and device performance relationships (87 references).

  12. The nonextensive parameter for nonequilibrium electron gas in an electromagnetic field

    SciTech Connect

    Yu, Haining; Du, Jiulin

    2014-11-15

    The nonextensive parameter for nonequilibrium electron gas of the plasma in an electromagnetic field is studied. We exactly obtained an expression of the q-parameter based on Boltzmann kinetic theories for plasmas, where Coulombian interactions and Lorentz forces play dominant roles. We show that the q-parameter different from unity is related by an equation to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the gas. The effect of the magnetic field on the q-parameter depends on the overall bulk velocity. Thus the q-parameter for the electron gas in an electromagnetic field represents the nonequilibrium nature or nonisothermal configurations of the plasma with electromagnetic interactions. - Highlights: • An expression of the q-parameter is obtained for nonequilibrium plasma with electromagnetic interactions. • The q-parameter is related to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the plasma. • The q-parameter represents the nonequilibrium nature of the complex plasma with electromagnetic interactions.

  13. Implementation of non-equilibrium vertex corrections in KKR: transport through disordered layers

    NASA Astrophysics Data System (ADS)

    Franz, Christian; Czerner, Michael; Heiliger, Christian

    2013-10-01

    The theoretical description of modern nanoelectronic devices requires a quantum mechanical treatment and often involves disorder, e.g. from alloys. Therefore, the ab initio theory of transport using non-equilibrium Green’s functions is extended to the case of disorder described by the coherent potential approximation. This requires the calculation of non-equilibrium vertex corrections. We implement the vertex corrections in a Korringa-Kohn-Rostoker multiple scattering scheme. In order to verify our implementation and to demonstrate the accuracy and applicability we investigate a system of an iron-cobalt alloy layer embedded in copper. The results obtained with the coherent potential approximation are compared to supercell calculations. It turns out that vertex corrections play an important role for this system.

  14. Monte Carlo Studies of Nonlinear Electron Transport in III-V semiconductors

    DTIC Science & Technology

    1988-01-01

    ELECTRON TRANSPORT IN III-V SEMICONDUCTORS DTIC Ki Wook Kim EL, .4 .SEP2 3198 H UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAICIN Approved for Public Release... semiconductors , GaAs/AlGaAs materia * system, Nonequilibrium situations, Monte Carlo simulation method, Analysis of transport properties, Semiclassical...Boltzmar k. £8TRACT Contfinue on verse Inecesar. and ideneity by bloci, n,Mbr, transport picture. Electron transport in III-V semiconductors , especially the

  15. Quantum electron transport in toroidal carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Jack, Mark; Encinosa, Mario

    2008-03-01

    Electron transport under bias is treated in tight-binding approximation using a non-equilibrium Green's function approach. Density-of-states D(E), transmissivity T(E), and current ISD are calculated through a (3,3) armchair nanotorus with laterally attached metallic leads and a magnetic field penetrating the toroidal plane. Plateaus in T(E) through the torus are observed as a function of both the relative angle between leads and magnetic flux. Initial computational studies performed with 1800 atoms and attached leads show substantial computational slowdown when increasing the system size by a factor of two. Results are generated by inverting the device Hamiltonian with a standard recursion method extended to account for unit cell toroidal closure. Significant computational speed-up is expected for a parallelized code on a multiprocessor computer cluster. The dependence of electronic features on torus size and torus curvature is tested for three tori with 900, 1800 and 3600 carbon atoms, respectively. References: 1. M. Jack and M. Encinosa, Quantum electron transport in toroidal carbon nanotubes with metallic leads. ArXiv: quant-ph/0709.0760. 2. M. Encinosa and M. Jack, Dipole and solenoidal magnetic moments of electronic surface currents on toroidal nanostructures. J. Comp.-Aided Mat. Design (Springer), 14 (1) (2007) 65 -- 71.

  16. Transport Properties of a Nonequilibrium Quantum Dot Connected to Ferromagnetic Leads

    NASA Astrophysics Data System (ADS)

    Yongmei, Zhang

    2017-03-01

    In this paper, transmission resonance and conductance properties of nonequilibrium quantum dot connected by ferromagnetic leads are investigated. Thermoelectric properties are also studied. Using the tight-binding formalism and numerically solving the Schrodinger equation, spin-dependent transmissions are obtained and plotted as a function of incoming electron energy. Transmissions of spin up and spin down electrons change in different ways as voltage bias and tilt angle change. Current spin polarization can be sensitively tuned by adjusting voltage bias. These research indicates the possible methods to modulate tilt angle or the bias voltage to obtain spin-dependent transmission, spin polarized current and effective Seebeck coefficients.

  17. Nonequilibrium response of an electron-mediated charge density wave ordered material to a large dc electric field

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for the nonlinear response of an electron-mediated charge-density-wave-ordered material. We examine both the dc current and the order parameter of the conduction electrons as the ordered system is driven by the electric field. Although the formalism we develop applies to all models, for concreteness, we examine the charge-density-wave phase of the Falicov-Kimball model, which displays a number of anomalous behaviors including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field.

  18. Nonequilibrium NAPL dissolution and solute transport: Influence on aquifer remediation and post remedial contaminant rebound

    SciTech Connect

    1995-03-01

    The rate of ground-water pumping can affect the efficiency of contaminant transport. High pore-water velocities affect remedial pumping efficiency by limiting the solute concentration in the extracted ground water. The two separate processes potentially involved are solute transport and residual NAPL dissolution. In both cases, the contact time between mobile ground water and immobile contaminant phases (i.e., sorbed contaminants or residual NAPL) is reduced by a higher pore-water velocity. The relative chemical equilibrium established can result in a reduced solute concentration due to mass transfer limitations. This effect is often described as nonequilibrium contaminant transport and is thought to be due to a molecular diffusion rate-limited effect. Several methods are described to apply the nonequilibrium concepts of both contaminant transport processes to zero-dimensional and one-dimensional models. Two spreadsheet-based analytical computer programs are provided and application of the models are demonstrated by simulating several case examples. The two computer models are practical management tools which cannot only estimate the volume of extracted water and remedial pumping times required, but they also have the unique capability to simulate solute contaminant rebound resulting from a drop in the ground-water velocity.

  19. Hierarchical Equation of Motion Investigation of Decoherence and Relaxation Dynamics in Nonequilibrium Transport through Interacting Quantum Dots

    NASA Astrophysics Data System (ADS)

    Hartle, Rainer; Cohen, Guy; Reichman, David R.; Millis, Andrew J.

    2014-03-01

    A recently developed hierarchical quantum master equation approach is used to investigate nonequilibrium electron transport through an interacting double quantum dot system in the regime where the inter-dot coupling is weaker than the coupling to the electrodes. The corresponding eigenstates provide tunneling paths that may interfere constructively or destructively, depending on the energy of the tunneling electrons. Electron-electron interactions are shown to quench these interference effects in bias-voltage dependent ways, leading, in particular, to negative differential resistance, population inversion and an enhanced broadening of resonances in the respective transport characteristics. Relaxation times are found to be very long, and to be correlated with very slow dynamics of the inter-dot coherences (off diagonal density matrix elements). The ability of the hierarchical quantum master equation approach to access very long time scales is crucial for the study of this physics. This work is supported by the National Science Foundation (NSF DMR-1006282 and NSF CHE-1213247), the Yad Hanadiv-Rothschild Foundation (via a Rothschild Fellowship for GC) and the Alexander von Humboldt Foundation (via a Feodor Lynen fellowship for RH).

  20. Nonequilibrium evolution of strong-field anisotropic ionized electrons towards a delayed plasma-state.

    PubMed

    Pasenow, B; Moloney, J V; Koch, S W; Chen, S H; Becker, A; Jaroń-Becker, A

    2012-01-30

    Rigorous quantum calculations of the femtosecond ionization of hydrogen atoms in air lead to highly anisotropic electron and ion angular (momentum) distributions. A quantum Monte-Carlo analysis of the subsequent many-body dynamics reveals two distinct relaxation steps, first to a nearly isotropic hot nonequilibrium and then to a quasi-equilibrium configuration. The collective isotropic plasma state is reached on a picosecond timescale well after the ultrashort ionizing pulse has passed.

  1. Time-dependent resonant tunneling transport: Keldysh and Kadanoff-Baym nonequilibrium Green's functions in an analytically soluble problem

    NASA Astrophysics Data System (ADS)

    Odashima, Mariana M.; Lewenkopf, Caio H.

    2017-03-01

    Here we address two nonequilibrium Green's-function approaches for a resonant tunneling structure under a sudden switch of a bias. Our aim is to stress that the time-dependent Keldysh formulation of Jauho, Wingreen, and Meir and the partition-free scheme of Stefanucci and Almbladh are formally equivalent in the ubiquitous case of wide-band limit and noninteracting electrons, if leads and dot are in equilibrium before the time-dependent perturbation. We develop explicit closed formulas of the lesser Green's function and time-dependent current, reminding that the different integration limits preclude a face-to-face comparison of two approaches. This study sheds light on both practices, which are of great interest to the mesoscopic transport community.

  2. Nonequilibrium steady state transport of collective-qubit system in strong coupling regime

    NASA Astrophysics Data System (ADS)

    Wang, Chen; Sun, Ke-Wei

    2015-11-01

    We investigate the steady state photon transport in a nonequilibrium collective-qubit model. By adopting the noninteracting blip approximation, which is applicable in the strong photon-qubit coupling regime, we describe the essential contribution of indirect qubit-qubit interaction to the population distribution, mediated by the photonic baths. The linear relations of both the optimal flux and noise power with the qubits system size are obtained. Moreover, the inversed power-law style for the finite-size scaling of the optimal photon-qubit coupling strength is exhibited, which is proposed to be universal.

  3. Nonequilibrium sorption and transport of volatile petroleum hydrocarbons in surfactant-modified zeolite.

    PubMed

    Simpson, Joshua A; Bowman, Robert S

    2009-08-11

    We characterized the nonequilibrium sorption and transport of benzene, toluene, ethylbenzene, and xylenes (BTEX) by surfactant-modified zeolite (SMZ) in batch and column tests. The SMZ was shown in previous studies to be an effective sorbent for removal of BTEX from oilfield wastewaters prior to disposal or reuse. A two-site, first-order chemical nonequilibrium model was used to determine sorption parameters from the batch results. Individual BTEX linear sorption coefficients, K(d), ranged from 7.5 to 37 L kg(-1) and were independent of BTEX concentration or competing solutes, suggesting that partitioning was the mechanism of sorption. The K(d) values were the same whether the zeolite was covered by a monolayer or bilayer of the surfactant hexadecyltrimethylammonium (HDTMA). Batch rate coefficients and the fraction of "instantaneous" sorption sites decreased with BTEX hydrophobicity and with total BTEX concentration. The fraction of "instantaneous" sites was 3-11 times greater for the monolayer as compared to the bilayer SMZ. These observations are consistent with a conceptual model in which BTEX are rapidly partitioned into hydrophobic monolayer surfaces and more slowly partitioned to hydrophilic bilayer surfaces. Results from the batch experiments were used to predict BTEX transport through columns of SMZ. Batch-derived rate and site-distribution parameters accurately described the transport dynamics, but the batch-derived K(d)s significantly underestimated BTEX retardation. Excess dissolved HDTMA in the batch experiments likely led to anomalously low K(d) values for those determinations.

  4. A nonequilibrium model for reactive contaminant transport through fractured porous media: Model development and semianalytical solution

    NASA Astrophysics Data System (ADS)

    Joshi, Nitin; Ojha, C. S. P.; Sharma, P. K.

    2012-10-01

    In this study a conceptual model that accounts for the effects of nonequilibrium contaminant transport in a fractured porous media is developed. Present model accounts for both physical and sorption nonequilibrium. Analytical solution was developed using the Laplace transform technique, which was then numerically inverted to obtain solute concentration in the fracture matrix system. The semianalytical solution developed here can incorporate both semi-infinite and finite fracture matrix extent. In addition, the model can account for flexible boundary conditions and nonzero initial condition in the fracture matrix system. The present semianalytical solution was validated against the existing analytical solutions for the fracture matrix system. In order to differentiate between various sorption/transport mechanism different cases of sorption and mass transfer were analyzed by comparing the breakthrough curves and temporal moments. It was found that significant differences in the signature of sorption and mass transfer exists. Applicability of the developed model was evaluated by simulating the published experimental data of Calcium and Strontium transport in a single fracture. The present model simulated the experimental data reasonably well in comparison to the model based on equilibrium sorption assumption in fracture matrix system, and multi rate mass transfer model.

  5. Nonequilibrium Electronic Polarization of the Solvent in Photoionization.

    DTIC Science & Technology

    1985-07-01

    0.40 (2 M) for a 1-2 electrolyte. This is not surprising since an accurate calculation of K from the Debye - HUckel theory in its original form, as...electronic polarization of the outer-sphere region is, AG atm =-(e2 /2e op)KI/(l + ca), (12) to the approximation of the Debye -Hi ckel theory . There e is...the optical dielectric constant, a is the radius of the inner-sphere taker, to be equal to rc + rw (Sec. IIA), and K is the Debye - HUckel reciprocal

  6. Kinetic theory of transport processes in partially ionized reactive plasma, II: Electron transport properties

    NASA Astrophysics Data System (ADS)

    Zhdanov, V. M.; Stepanenko, A. A.

    2016-11-01

    The previously obtained in (Zhdanov and Stepanenko, 2016) general transport equations for partially ionized reactive plasma are employed for analysis of electron transport properties in molecular and atomic plasmas. We account for both elastic and inelastic interaction channels of electrons with atoms and molecules of plasma and also the processes of electron impact ionization of neutral particles and three-body ion-electron recombination. The system of scalar transport equations for electrons is discussed and the expressions for non-equilibrium corrections to electron ionization and recombination rates and the diagonal part of the electron pressure tensor are derived. Special attention is paid to analysis of electron energy relaxation during collisions with plasma particles having internal degrees of freedom and the expression for the electron coefficient of inelastic energy losses is deduced. We also derive the expressions for electron vector and tensorial transport fluxes and the corresponding transport coefficients for partially ionized reactive plasma, which represent a generalization of the well-known results obtained by Devoto (1967). The results of numerical evaluation of contribution from electron inelastic collisions with neutral particles to electron transport properties are presented for a series of molecular and atomic gases.

  7. Experimental determination of nonequilibrium transport parameters reflecting the competitive sorption between Cu and Pb in slag-sand column.

    PubMed

    Chung, Jaeshik; Kim, Young-Jin; Lee, Gwanghun; Nam, Kyoungphile

    2016-07-01

    Competitive sorption and resulting nonequilibrium transport of Cu and Pb were investigated using slag as a primary sorbent. A series of estimation models were applied based on the equilibrium, and nonequilibrium sorption respectively, and finally calibrated by incorporating the experimentally determined batch kinetic data. When applied individually, the behavior of metals in slag-sand column were well predicted by both equilibrium and nonequilibrium models in CXTFIT code. However, coexisting Cu and Pb exhibited competition for sorption sites, generating an irregular breakthrough curves such as overshoot (higher concentration in effluent than the feed concentration) of Cu and corresponding earlier peak of Pb followed by gradual re-rising. Although two-site nonequilibrium model further considers coupled hydrochemical process, desorption of the Cu from competition made the model prediction inaccurate. However, the parameter estimation could be improved by incorporating the experimentally determined mass transfer rate, ωexp from batch kinetics. Based on the calibrated model, the fraction of instantaneous retardation, βexp of Pb decreased from 0.41 in the single system to 0.30 in the binary system, indicating the shift from equilibrium to nonequilibrium state, where which of Cu increased from 0.39 to 0.94, representing the shift towards equilibrium. The modified results were also compared with five-step sequential extraction data, confirming that the shift of particular metal fractions from the competition triggered the nonequilibrium transport.

  8. Ultrafast electron diffraction from non-equilibrium phonons in femtosecond laser heated Au films

    NASA Astrophysics Data System (ADS)

    Chase, T.; Trigo, M.; Reid, A. H.; Li, R.; Vecchione, T.; Shen, X.; Weathersby, S.; Coffee, R.; Hartmann, N.; Reis, D. A.; Wang, X. J.; Dürr, H. A.

    2016-01-01

    We use ultrafast electron diffraction to detect the temporal evolution of non-equilibrium phonons in femtosecond laser-excited ultrathin single-crystalline gold films. From the time-dependence of the Debye-Waller factor, we extract a 4.7 ps time-constant for the increase in mean-square atomic displacements. The observed increase in the diffuse scattering intensity demonstrates that the energy transfer from laser-heated electrons to phonon modes near the X and K points in the Au fcc Brillouin zone proceeds with timescales of 2.3 and 2.9 ps, respectively, faster than the Debye-Waller average mean-square displacement.

  9. Ultrafast electron diffraction from non-equilibrium phonons in femtosecond laser heated Au films

    SciTech Connect

    Chase, T.; Trigo, M.; Reid, A. H.; Dürr, H. A.; Li, R.; Vecchione, T.; Shen, X.; Weathersby, S.; Coffee, R.; Hartmann, N.; Wang, X. J.; Reis, D. A.

    2016-01-25

    We use ultrafast electron diffraction to detect the temporal evolution of non-equilibrium phonons in femtosecond laser-excited ultrathin single-crystalline gold films. From the time-dependence of the Debye-Waller factor, we extract a 4.7 ps time-constant for the increase in mean-square atomic displacements. The observed increase in the diffuse scattering intensity demonstrates that the energy transfer from laser-heated electrons to phonon modes near the X and K points in the Au fcc Brillouin zone proceeds with timescales of 2.3 and 2.9 ps, respectively, faster than the Debye-Waller average mean-square displacement.

  10. Electron Broadening of Isolated Lines with Stationary Non-Equilibrium Level Populations

    SciTech Connect

    Iglesias, C A

    2005-01-12

    It is shown that a quantum kinetic theory approach to line broadening, extended to stationary non-equilibrium states, yields corrections to the standard electron impact widths of isolated lines that depend on the population of the radiator internal levels. A consistent classical limit from a general quantum treatment of the perturbing electrons also introduces corrections to the isolated line widths. Both effects are essential in preserving detailed-balance relations. Preliminary analysis indicates that these corrections may resolve existing discrepancies between theoretical and experimental widths of isolated lines. An experimental test of the results is proposed.

  11. Ultrafast electron diffraction from non-equilibrium phonons in femtosecond laser heated Au films

    SciTech Connect

    Chase, T.; Trigo, M.; Reid, A. H.; Li, R.; Vecchione, T.; Shen, X.; Weathersby, S.; Coffee, R.; Hartmann, N.; Reis, D. A.; Wang, X. J.; Dürr, H. A.

    2016-01-25

    We use ultrafast electron diffraction to detect the temporal evolution of non-equilibrium phonons in femtosecond laser-excited ultrathin single-crystalline gold films. From the time-dependence of the Debye-Waller factor, we extract a 4.7 ps time-constant for the increase in mean-square atomic displacements. The observed increase in the diffuse scattering intensity demonstrates that the energy transfer from laser-heated electrons to phonon modes near the X and K points in the Au fcc Brillouin zone proceeds with timescales of 2.3 and 2.9 ps, respectively, faster than the Debye-Waller average mean-square displacement.

  12. A non-equilibrium thermodynamics model of multicomponent mass and heat transport in pervaporation processes

    NASA Astrophysics Data System (ADS)

    Villaluenga, Juan P. G.; Kjelstrup, Signe

    2012-12-01

    The framework of non-equilibrium thermodynamics (NET) is used to derive heat and mass transport equations for pervaporation of a binary mixture in a membrane. In this study, the assumption of equilibrium of the sorbed phase in the membrane and the adjacent phases at the feed and permeate sides of the membrane is abandoned, defining the interface properties using local equilibrium. The transport equations have been used to model the pervaporation of a water-ethanol mixture, which is typically encountered in the dehydration of organics. The water and ethanol activities and temperature profiles are calculated taking mass and heat coupling effects and surfaces into account. The NET approach is deemed good because the temperature results provided by the model are comparable to experimental results available for water-alcohol systems.

  13. Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport.

    PubMed

    Ness, H; Dash, L K

    2014-04-14

    We study the non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice in the steady-state. The FD relations for the one- and two-particle correlation functions are derived for a model of the central region consisting of a single electron level. Explicit expressions for the FD relations of the Green's functions (one-particle correlations) are provided. The FD relations for the current-current and charge-charge (two-particle) correlations are calculated numerically. We use self-consistent NE Green's functions calculations to treat the system in the absence and in the presence of interaction (electron-phonon) in the central region. We show that, for this model, there is no single universal FD theorem for the NE steady state. There are different FD relations for each different class of problems. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while the FD relations of the current-current correlation function are much less dependent on the interaction. The latter property suggests interesting applications for single-molecule and other nanoscale transport experiments.

  14. Spectral measurements of electron temperature in nonequilibrium highly ionized He plasma

    NASA Astrophysics Data System (ADS)

    Korshunov, O. V.; Chinnov, V. F.; Kavyrshin, D. I.; Ageev, A. G.

    2016-11-01

    It has been experimentally shown that highly ionized He arc plasma does not achieve local thermodynamic equilibrium expected for plasmas with electron concentrations above 1 × 1016 cm-3 like argon plasma. We have found that the reason for this deviation is strong nonisotropy of plasma. Triple electron recombination with temperatures of 2.5-3 eV is almost absent. Charged particles move from the arc (r = 1 mm) to chamber walls due to ambipolar diffusion creating ionization nonequilibrium over the excited states rendering Boltzmann distribution and Saha equation inapplicable for determining electron temperature. A method for determining electron temperature is suggested that is based on using the relative intensities of the atomic and ion lines. Its advantage lies in an energy gap between these lines’ states over 50 eV that reduces the influence of nonequilibrium on the result. This influence can be taken into account if the ionization energies of emitting states of atom and ion have close values. The suggested method can be expanded for any media including those with dimensional nonisotropy that have both atomic and ion lines in their emission spectra.

  15. Electron and phonon transport in twisted graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Antidormi, Aleandro; Royo, Miquel; Rurali, Riccardo

    2017-06-01

    We theoretically study the electronic, thermal and thermoelectric properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green’s function approach in the ballistic transport regime, describing the electrical and phononic properties through ab initio density functional theory and empirical interatomic potentials, respectively. We consider two different types of deformations, a continuous twist of a given angle applied to the nanoribbon, and two consecutive twists applied in opposite angular directions. The numerical results are carefully analysed in terms of spatially-resolved electron eigenchannels, polarization-dependent phonon transmission and thermoelectric figure-of-merit.

  16. Multi-Scale Microstructural Thermoelectric Materials: Transport Behavior, Non-Equilibrium Preparation, and Applications.

    PubMed

    Su, Xianli; Wei, Ping; Li, Han; Liu, Wei; Yan, Yonggao; Li, Peng; Su, Chuqi; Xie, Changjun; Zhao, Wenyu; Zhai, Pengcheng; Zhang, Qingjie; Tang, Xinfeng; Uher, Ctirad

    2017-01-23

    Considering only about one third of the world's energy consumption is effectively utilized for functional uses, and the remaining is dissipated as waste heat, thermoelectric (TE) materials, which offer a direct and clean thermal-to-electric conversion pathway, have generated a tremendous worldwide interest. The last two decades have witnessed a remarkable development in TE materials. This Review summarizes the efforts devoted to the study of non-equilibrium synthesis of TE materials with multi-scale structures, their transport behavior, and areas of applications. Studies that work towards the ultimate goal of developing highly efficient TE materials possessing multi-scale architectures are highlighted, encompassing the optimization of TE performance via engineering the structures with different dimensional aspects spanning from the atomic and molecular scales, to nanometer sizes, and to the mesoscale. In consideration of the practical applications of high-performance TE materials, the non-equilibrium approaches offer a fast and controllable fabrication of multi-scale microstructures, and their scale up to industrial-size manufacturing is emphasized here. Finally, the design of two integrated power generating TE systems are described-a solar thermoelectric-photovoltaic hybrid system and a vehicle waste heat harvesting system-that represent perhaps the most important applications of thermoelectricity in the energy conversion area.

  17. Electron-Impact Excitation Cross Sections for Modeling Non-Equilibrium Gas

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Liu, Yen; Panesi, Marco; Munafo, Alessandro; Wray, Alan; Carbon, Duane F.

    2015-01-01

    In order to provide a database for modeling hypersonic entry in a partially ionized gas under non-equilibrium, the electron-impact excitation cross sections of atoms have been calculated using perturbation theory. The energy levels covered in the calculation are retrieved from the level list in the HyperRad code. The downstream flow-field is determined by solving a set of continuity equations for each component. The individual structure of each energy level is included. These equations are then complemented by the Euler system of equations. Finally, the radiation field is modeled by solving the radiative transfer equation.

  18. Non-equilibrium Phenomenon between Electron and Lattice Systems Induced by the Peltier Effect

    NASA Astrophysics Data System (ADS)

    Iwasaki, Hideo; Hori, Hidenobu; Sasaki, Shosuke

    2005-08-01

    Temperature distributions of the electron and lattice systems induced by the Peltier effect have been precisely measured by improved Harman method, where the temperature differences (Δ Tel and Δ Tla) have been independently evaluated for several terminal lengths (LV) in thermoelectric materials (Bi,Sb)2Te3. Both temperature distributions have different behaviors in the stationary state, that is, the LV dependences of Δ Tel and Δ Tla show positive and negative curvatures, respectively. It is also indicated that the temperature difference has a linear relation to LV in the whole system and the observed non-equilibrium phenomenon is consistent with a law of the conservation of heat quantity.

  19. First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme

    NASA Astrophysics Data System (ADS)

    Ono, Tomoya; Egami, Yoshiyuki; Hirose, Kikuji

    2012-11-01

    We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding in the real-space method because the matrix dimension corresponds to the number of grid points in the unit cell of electrodes, which is much larger than that of sites in the tight-binding approach. The procedure using the ratio matrices of the overbridging boundary-matching technique [Y. Fujimoto and K. Hirose, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.67.195315 67, 195315 (2003)], which is related to the wave functions of a couple of grid planes in the matching regions, greatly reduces the computational effort to calculate self-energy terms without losing mathematical strictness. In addition, the present procedure saves computational time to obtain the Green's function of the semi-infinite system required in the Landauer-Büttiker formula. Moreover, the compact expression to relate Green's functions and scattering wave functions, which provide a real-space picture of the scattering process, is introduced. An example of the calculated results is given for the transport property of the BN ring connected to (9,0) carbon nanotubes. The wave-function matching at the interface reveals that the rotational symmetry of wave functions with respect to the tube axis plays an important role in electron transport. Since the states coming from and going to electrodes show threefold rotational symmetry, the states in the vicinity of the Fermi level, the wave function of which exhibits fivefold symmetry, do not contribute to the electron transport through the BN ring.

  20. Contactless electronic transport in a bio-molecular junction

    SciTech Connect

    Hossain, Faruque M. Al-Dirini, Feras; Skafidas, Efstratios

    2014-07-28

    Molecular electronics hold promise for next generation ultra-low power, nano-scale integrated electronics. The main challenge in molecular electronics is to make a reliable interface between molecules and metal electrodes. Interfacing metals and molecules detrimentally affects the characteristics of nano-scale molecular electronic devices. It is therefore essential to investigate alternative arrangements such as contact-less tunneling gaps wherever such configurations are feasible. We conduct ab initio density functional theory and non-equilibrium Green's functions calculations to investigate the transport properties of a biocompatible glycine molecular junction. By analyzing the localized molecular orbital energy distributions and transmission probabilities in the transport-gap, we find a glycine molecule confined between two gold electrodes, without making a contact, is energetically stable and possesses high tunneling current resembling an excellent ohmic-like interface.

  1. Nonequilibrium spin transport in integrable spin chains: Persistent currents and emergence of magnetic domains

    NASA Astrophysics Data System (ADS)

    De Luca, Andrea; Collura, Mario; De Nardis, Jacopo

    2017-07-01

    We construct exact steady states of unitary nonequilibrium time evolution in the gapless XXZ spin-1/2 chain where integrability preserves ballistic spin transport at long times. We characterize the quasilocal conserved quantities responsible for this feature and introduce a computationally effective way to evaluate their expectation values on generic matrix product initial states. We employ this approach to reproduce the long-time limit of local observables in all quantum quenches which explicitly break particle-hole or time-reversal symmetry. We focus on a class of initial states supporting persistent spin currents and our predictions remarkably agree with numerical simulations at long times. Furthermore, we propose a protocol for this model where interactions, even when antiferromagnetic, are responsible for the unbounded growth of a macroscopic magnetic domain.

  2. Consistent multi-internal-temperature models for vibrational and electronic nonequilibrium in hypersonic nitrogen plasma flows

    SciTech Connect

    Guy, Aurélien Bourdon, Anne Perrin, Marie-Yvonne

    2015-04-15

    In this work, a state-to-state vibrational and electronic collisional model is developed to investigate nonequilibrium phenomena behind a shock wave in an ionized nitrogen flow. In the ionization dynamics behind the shock wave, the electron energy budget is of key importance and it is found that the main depletion term corresponds to the electronic excitation of N atoms, and conversely the major creation terms are the electron-vibration term at the beginning, then replaced by the electron ions elastic exchange term. Based on these results, a macroscopic multi-internal-temperature model for the vibration of N{sub 2} and the electronic levels of N atoms is derived with several groups of vibrational levels of N{sub 2} and electronic levels of N with their own internal temperatures to model the shape of the vibrational distribution of N{sub 2} and of the electronic excitation of N, respectively. In this model, energy and chemistry source terms are calculated self-consistently from the rate coefficients of the state-to-state database. For the shock wave condition studied, a good agreement is observed on the ionization dynamics as well as on the atomic bound-bound radiation between the state-to-state model and the macroscopic multi-internal temperature model with only one group of vibrational levels of N{sub 2} and two groups of electronic levels of N.

  3. Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes.

    PubMed

    Wang, Luying; Dumont, Randall S; Dickson, James M

    2013-03-28

    Nonequilibrium molecular dynamics (NEMD) simulations are presented to investigate the effect of water-membrane interactions on the transport properties of pressure-driven water flow passing through carbon nanotube (CNT) membranes. The CNT membrane is modified with different physical properties to alter the van der Waals interactions or the electrostatic interactions between water molecules and the CNT membranes. The unmodified and modified CNT membranes are models of simplified nanofiltration (NF) membranes at operating conditions consistent with real NF systems. All NEMD simulations are run with constant pressure difference (8.0 MPa) temperature (300 K), constant pore size (0.643 nm radius for CNT (12, 12)), and membrane thickness (6.0 nm). The water flow rate, density, and velocity (in flow direction) distributions are obtained by analyzing the NEMD simulation results to compare transport through the modified and unmodified CNT membranes. The pressure-driven water flow through CNT membranes is from 11 to 21 times faster than predicted by the Navier-Stokes equations. For water passing through the modified membrane with stronger van der Waals or electrostatic interactions, the fast flow is reduced giving lower flow rates and velocities. These investigations show the effect of water-CNT membrane interactions on water transport under NF operating conditions. This work can help provide and improve the understanding of how these membrane characteristics affect membrane performance for real NF processes.

  4. Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressure.

    PubMed

    Wang, Luying; Dumont, Randall S; Dickson, James M

    2012-07-28

    Nonequilibrium molecular dynamics (NEMD) simulations are used to investigate pressure-driven water flow passing through carbon nanotube (CNT) membranes at low pressures (5.0 MPa) typical of real nanofiltration (NF) systems. The CNT membrane is modeled as a simplified NF membrane with smooth surfaces, and uniform straight pores of typical NF pore sizes. A NEMD simulation system is constructed to study the effects of the membrane structure (pores size and membrane thickness) on the pure water transport properties. All simulations are run under operating conditions (temperature and pressure difference) similar to a real NF processes. Simulation results are analyzed to obtain water flux, density, and velocity distributions along both the flow and radial directions. Results show that water flow through a CNT membrane under a pressure difference has the unique transport properties of very fast flow and a non-parabolic radial distribution of velocities which cannot be represented by the Hagen-Poiseuille or Navier-Stokes equations. Density distributions along radial and flow directions show that water molecules in the CNT form layers with an oscillatory density profile, and have a lower average density than in the bulk flow. The NEMD simulations provide direct access to dynamic aspects of water flow through a CNT membrane and give a view of the pressure-driven transport phenomena on a molecular scale.

  5. Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressurea)

    NASA Astrophysics Data System (ADS)

    Wang, Luying; Dumont, Randall S.; Dickson, James M.

    2012-07-01

    Nonequilibrium molecular dynamics (NEMD) simulations are used to investigate pressure-driven water flow passing through carbon nanotube (CNT) membranes at low pressures (5.0 MPa) typical of real nanofiltration (NF) systems. The CNT membrane is modeled as a simplified NF membrane with smooth surfaces, and uniform straight pores of typical NF pore sizes. A NEMD simulation system is constructed to study the effects of the membrane structure (pores size and membrane thickness) on the pure water transport properties. All simulations are run under operating conditions (temperature and pressure difference) similar to a real NF processes. Simulation results are analyzed to obtain water flux, density, and velocity distributions along both the flow and radial directions. Results show that water flow through a CNT membrane under a pressure difference has the unique transport properties of very fast flow and a non-parabolic radial distribution of velocities which cannot be represented by the Hagen-Poiseuille or Navier-Stokes equations. Density distributions along radial and flow directions show that water molecules in the CNT form layers with an oscillatory density profile, and have a lower average density than in the bulk flow. The NEMD simulations provide direct access to dynamic aspects of water flow through a CNT membrane and give a view of the pressure-driven transport phenomena on a molecular scale.

  6. Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes

    NASA Astrophysics Data System (ADS)

    Wang, Luying; Dumont, Randall S.; Dickson, James M.

    2013-03-01

    Nonequilibrium molecular dynamics (NEMD) simulations are presented to investigate the effect of water-membrane interactions on the transport properties of pressure-driven water flow passing through carbon nanotube (CNT) membranes. The CNT membrane is modified with different physical properties to alter the van der Waals interactions or the electrostatic interactions between water molecules and the CNT membranes. The unmodified and modified CNT membranes are models of simplified nanofiltration (NF) membranes at operating conditions consistent with real NF systems. All NEMD simulations are run with constant pressure difference (8.0 MPa) temperature (300 K), constant pore size (0.643 nm radius for CNT (12, 12)), and membrane thickness (6.0 nm). The water flow rate, density, and velocity (in flow direction) distributions are obtained by analyzing the NEMD simulation results to compare transport through the modified and unmodified CNT membranes. The pressure-driven water flow through CNT membranes is from 11 to 21 times faster than predicted by the Navier-Stokes equations. For water passing through the modified membrane with stronger van der Waals or electrostatic interactions, the fast flow is reduced giving lower flow rates and velocities. These investigations show the effect of water-CNT membrane interactions on water transport under NF operating conditions. This work can help provide and improve the understanding of how these membrane characteristics affect membrane performance for real NF processes.

  7. Heat Transfer and Fluid Transport of Supercritical CO2 in Enhanced Geothermal System with Local Thermal Non-equilibrium Model

    DOE PAGES

    Zhang, Le; Luo, Feng; Xu, Ruina; ...

    2014-12-31

    The heat transfer and fluid transport of supercritical CO2 in enhanced geothermal system (EGS) is studied numerically with local thermal non-equilibrium model, which accounts for the temperature difference between solid matrix and fluid components in porous media and uses two energy equations to describe heat transfer in the solid matrix and in the fluid, respectively. As compared with the previous results of our research group, the effect of local thermal non-equilibrium mainly depends on the volumetric heat transfer coefficient ah, which has a significant effect on the production temperature at reservoir outlet and thermal breakthrough time. The uniformity of volumetricmore » heat transfer coefficient ah has little influence on the thermal breakthrough time, but the temperature difference become more obvious with time after thermal breakthrough with this simulation model. The thermal breakthrough time reduces and the effect of local thermal non-equilibrium becomes significant with decreasing ah.« less

  8. Transport properties of copper phthalocyanine based organic electronic devices

    NASA Astrophysics Data System (ADS)

    Schuster, C.; Kraus, M.; Opitz, A.; Brütting, W.; Eckern, U.

    2009-12-01

    Ambipolar charge carrier transport in Copper phthalocyanine (CuPc) is studied experimentally in field-effect transistors and metal-insulator-semiconductor diodes at various temperatures. The electronic structure and the transport properties of CuPc attached to leads are calculated using density functional theory and scattering theory at the non-equilibrium Green’s function level. We discuss, in particular, the electronic structure of CuPc molecules attached to gold chains in different geometries to mimic the different experimental setups. The combined experimental and theoretical analysis explains the dependence of the mobility and the transmission coefficient on the charge carrier type (electrons or holes) and on the contact geometry. We demonstrate the correspondence between our experimental results on thick films and our theoretical studies of single molecule contacts. Preliminary results for fluorinated CuPc are discussed.

  9. Nonequilibrium atmospheric pressure plasma with ultrahigh electron density and high performance for glass surface cleaning

    SciTech Connect

    Iwasaki, Masahiro; Matsudaira, Yuto; Hori, Masaru; Inui, Hirotoshi; Kano, Hiroyuki; Yoshida, Naofumi; Ito, Masafumi

    2008-02-25

    We produced a nonequilibrium atmospheric pressure plasma by applying an alternative current between two electrodes. The gas temperature and electron density were evaluated using optical emission spectroscopy. It was found that the plasma had gas temperatures from 1800 to 2150 K and ultrahigh electron densities in the order of 10{sup 16} cm{sup -3}. A remarkably high oxygen radical concentration of 1.6x10{sup 15} cm{sup -3} was obtained at a 1% O{sub 2}/Ar gas flow rate of 15 slm (standard liters per minute). Contact angles below 10 deg. were obtained in the process of glass cleaning with a plasma exposure time of 23 ms.

  10. A non-equilibrium model for soil heating and moisture transport during extreme surface heating

    NASA Astrophysics Data System (ADS)

    Massman, W. J.

    2015-03-01

    With increasing use of prescribed fire by land managers and increasing likelihood of wildfires due to climate change comes the need to improve modeling capability of extreme heating of soils during fires. This issue is addressed here by developing a one-dimensional non-equilibrium model of soil evaporation and transport of heat, soil moisture, and water vapor, for use with surface forcing ranging from daily solar cycles to extreme conditions encountered during fires. The model employs a linearized Crank-Nicolson scheme for the conservation equations of energy and mass and its performance is evaluated against dynamic soil temperature and moisture observations obtained during laboratory experiments on soil samples exposed to surface heat fluxes ranging between 10 000 and 50 000 W m-2. The Hertz-Knudsen equation is the basis for constructing the model's non-equilibrium evaporative source term. The model includes a dynamic residual soil moisture as a function of temperature and soil water potential, which allows the model to capture some of the dynamic aspects of the strongly bound soil moisture that seems to require temperatures well beyond 150 °C to fully evaporate. Furthermore, the model emulates the observed increase in soil moisture ahead of the drying front and the hiatus in the soil temperature rise during the strongly evaporative stage of drying. It also captures the observed rapid evaporation of soil moisture that occurs at relatively low temperatures (50-90 °C). Sensitivity analyses indicate that the model's success results primarily from the use of a temperature and moisture potential dependent condensation coefficient in the evaporative source term. The model's solution for water vapor density (and vapor pressure), which can exceed one standard atmosphere, cannot be experimentally verified, but they are supported by results from (earlier and very different) models developed for somewhat different purposes and for different porous media. Overall, this non-equilibrium

  11. Electronic Transport of a Molecular Photoswitch with Graphene Nanoribbon Electrodes

    NASA Astrophysics Data System (ADS)

    Wu, Qiu-Hua; Zhao, Peng; Liu, De-Sheng

    2014-05-01

    Based on non-equilibrium Green's function formalism and density functional theory calculations, we investigate the electronic transport properties of 15,16-dinitrile dihydropyrene/cyclophanediene bridged between two zigzag graphene nanoribbon electrodes. Our results demonstrate that the system can exhibit good switching behavior with the maximum on-off ratio high up to 146 which is improved dramatically compared with the case of gold electrodes. Moreover, an obvious negative differential resistance behavior occurs at 0.3 V, making the system have more potential in near future molecular circuits.

  12. Electronic transport properties in [n]cycloparaphenylenes molecular devices

    NASA Astrophysics Data System (ADS)

    Hu, Lizhi; Guo, Yandong; Yan, Xiaohong; Zeng, Hongli; Zhou, Jie

    2017-07-01

    The electronic transport of [n]cycloparaphenylenes ([n]CPPs) is investigated based on nonequilibrium Green's function formalism in combination with the density-functional theory. Negative differential resistance (NDR) phenomenon is observed. Further analysis shows that the reduction of the transmission peak induced by the bias changing near Fermi energy results in the NDR effect. Replacing the electrode (from carbon chain to Au electrode), doping with N atom and changing the size of the nanohoop (n = 5, 6, 8, 10) have also been studied and the NDR still exists, suggesting the NDR behavior is the intrinsic feature of such [n]CPPs systems, which would be quite useful in future nanoelectronic devices.

  13. Electronic structures and transport properties of fluorinated boron nitride nanoribbons.

    PubMed

    Zeng, Jing; Chen, Ke-Qiu; Sun, Chang Q

    2012-06-14

    By applying the nonequilibrium Green's functions and the density-functional theory, we investigate the electronic structures and transport properties of fluorinated zigzag-edged boron nitride nanoribbons. The results show that the transition between half-metal and semiconductor in zigzag-edged boron nitride nanoribbons can be realized by fluorination at different sites or by the change of the fluorination level. Moreover, the negative differential resistance and varistor-type behaviors can also be observed in such fluorinated zigzag-edged boron nitride nanoribbon devices. Therefore, the fluorination of zigzag-edged boron nitride nanoribbons will provide the possibilities for a multifunctional molecular device design.

  14. Electronic transport in polycrystalline graphene.

    PubMed

    Yazyev, Oleg V; Louie, Steven G

    2010-10-01

    Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing evidence of the polycrystalline nature of graphene samples obtained using various techniques. Grain boundaries, intrinsic topological defects of polycrystalline materials, are expected to markedly alter the electronic transport in graphene. Here, we develop a theory of charge carrier transmission through grain boundaries composed of a periodic array of dislocations in graphene based on the momentum conservation principle. Depending on the grain-boundary structure we find two distinct transport behaviours--either high transparency, or perfect reflection of charge carriers over remarkably large energy ranges. First-principles quantum transport calculations are used to verify and further investigate this striking behaviour. Our study sheds light on the transport properties of large-area graphene samples. Furthermore, purposeful engineering of periodic grain boundaries with tunable transport gaps would allow for controlling charge currents without the need to introduce bulk bandgaps in otherwise semimetallic graphene. The proposed approach can be regarded as a means towards building practical graphene electronics.

  15. Electron transport in bipyridinium films.

    PubMed

    Raymo, Françisco M; Alvarado, Robert J

    2004-01-01

    Bipyridinium dications are versatile building blocks for the assembly of functional materials. In particular, their reliable electrochemical response has encouraged the design of electroactive films. Diverse and elegant experimental strategies to coat metallic and semiconducting electrodes with bipyridinium compounds have, in fact, emerged over the past two decades. The resulting interfacial assemblies span from a few nanometers to several micrometers in thickness. They incorporate from a single molecular layer to large collections of entangled polymer chains. They transport electrons efficiently from the electrode surface to the film/solution interface and vice versa. Electron self-exchange between and the physical diffusion of the bipyridinium building blocks conspire in defining the charge transport properties of these fascinating electroactive assemblies. Often, the matrix of electron-deficient bipyridinium dications can be exploited to entrap electron-rich analytes. Electrostatic interactions promote the supramolecular association of the guests with the surface-confined host matrix. Furthermore, chromophoric sites can be coupled to the bipyridinium dications to produce photosensitive arrays capable of harvesting light and generating current. Thus, thorough investigations on the fundamental properties of these functional molecule-based materials can lead to promising applications in electroanalysis and solar energy conversion, while contributing to advances in the basic understanding of electron transport in interfacial assemblies.

  16. The stationary non-equilibrium plasma of cosmic-ray electrons and positrons

    NASA Astrophysics Data System (ADS)

    Tomaschitz, Roman

    2016-06-01

    The statistical properties of the two-component plasma of cosmic-ray electrons and positrons measured by the AMS-02 experiment on the International Space Station and the HESS array of imaging atmospheric Cherenkov telescopes are analyzed. Stationary non-equilibrium distributions defining the relativistic electron-positron plasma are derived semi-empirically by performing spectral fits to the flux data and reconstructing the spectral number densities of the electronic and positronic components in phase space. These distributions are relativistic power-law densities with exponential cutoff, admitting an extensive entropy variable and converging to the Maxwell-Boltzmann or Fermi-Dirac distributions in the non-relativistic limit. Cosmic-ray electrons and positrons constitute a classical (low-density high-temperature) plasma due to the low fugacity in the quantized partition function. The positron fraction is assembled from the flux densities inferred from least-squares fits to the electron and positron spectra and is subjected to test by comparing with the AMS-02 flux ratio measured in the GeV interval. The calculated positron fraction extends to TeV energies, predicting a broad spectral peak at about 1 TeV followed by exponential decay.

  17. Nonequilibrium dynamics of photoexcited electrons in graphene: Collinear scattering, Auger processes, and the impact of screening

    NASA Astrophysics Data System (ADS)

    Tomadin, Andrea; Brida, Daniele; Cerullo, Giulio; Ferrari, Andrea C.; Polini, Marco

    2013-07-01

    We present a combined analytical and numerical study of the early stages (sub-100-fs) of the nonequilibrium dynamics of photoexcited electrons in graphene. We employ the semiclassical Boltzmann equation with a collision integral that includes contributions from electron-electron (e-e) and electron-optical phonon interactions. Taking advantage of circular symmetry and employing the massless Dirac fermion (MDF) Hamiltonian, we are able to perform an essentially analytical study of the e-e contribution to the collision integral. This allows us to take particular care of subtle collinear scattering processes—processes in which incoming and outgoing momenta of the scattering particles lie on the same line—including carrier multiplication (CM) and Auger recombination (AR). These processes have a vanishing phase space for two-dimensional MDF bare bands. However, we argue that electron-lifetime effects, seen in experiments based on angle-resolved photoemission spectroscopy, provide a natural pathway to regularize this pathology, yielding a finite contribution due to CM and AR to the Coulomb collision integral. Finally, we discuss in detail the role of physics beyond the Fermi golden rule by including screening in the matrix element of the Coulomb interaction at the level of the random phase approximation (RPA), focusing in particular on the consequences of various approximations including static RPA screening, which maximizes the impact of CM and AR processes, and dynamical RPA screening, which completely suppresses them.

  18. Electron loss kinetics in non-self-sustained plasmas and the effect of vibrational nonequilibrium

    NASA Astrophysics Data System (ADS)

    Frederickson, Kraig

    Kinetic rates pertinent to electron loss mechanisms within a non-self-sustained plasma are investigated. In an oxygen containing plasma the examined mechanism is three-body electron attachment to O2. When oxygen is absent from the gas, the dominant electron loss mechanism is electron-ion recombination. The equilibrium rate coefficients for three-body electron attachment to O2 are determined for the species-specific third body collision partner in an N2/O2 gas mixture at 300 K. These rate coefficients are compared to literature values and are found to be on the same order of magnitude but a factor of 2-4 larger. A state of vibrational nonequilibrium is then imposed upon the system wherein the vibrational level populations, which are highly non-Boltzmann, are characterized by a vibrational temperature (>2000 K) which is nearly an order of magnitude greater than the translational/rotational temperature (≈350 K). It is demonstrated that the vibrational excitation activates the O 2- electron detachment pathway, completely mitigating three-body electron attachment to O2. Lastly, a kinetic model is used to compare energy transfer rates in an RF coupled, laser sustained N2/CO molecular plasma. The plasma is generated and maintained by a cw CO gas laser that causes associative ionization of CO. An RF field coupled to the plasma increases the average electron energy of the system, reducing the electron-ion recombination rate. It is shown that while the rates used predict the vibrational level populations with reasonable accuracy, the agreement is not as good between the predicted and observed translational temperatures of the system.

  19. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy.

    PubMed

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao-Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A; Murray, Christopher B; Su, Dong

    2016-05-09

    Spinel transition metal oxides are important electrode materials for lithium-ion batteries, whose lithiation undergoes a two-step reaction, whereby intercalation and conversion occur in a sequential manner. These two reactions are known to have distinct reaction dynamics, but it is unclear how their kinetics affects the overall electrochemical response. Here we explore the lithiation of nanosized magnetite by employing a strain-sensitive, bright-field scanning transmission electron microscopy approach. This method allows direct, real-time, high-resolution visualization of how lithiation proceeds along specific reaction pathways. We find that the initial intercalation process follows a two-phase reaction sequence, whereas further lithiation leads to the coexistence of three distinct phases within single nanoparticles, which has not been previously reported to the best of our knowledge. We use phase-field theory to model and describe these non-equilibrium reaction pathways, and to directly correlate the observed phase evolution with the battery's discharge performance.

  20. Application of nonequilibrium fracture matrix model in simulating reactive contaminant transport through fractured porous media

    NASA Astrophysics Data System (ADS)

    Joshi, Nitin; Ojha, C. S. P.; Sharma, P. K.; Madramootoo, Chandra A.

    2015-01-01

    Nonequilibrium and nonlinear sorption of the contaminants in the fractured porous media could significantly influence the shape of the breakthrough curve (BTC). For the fracture-matrix system, there are very few studies which consider these processes. In this study, the nonequilibrium fracture-matrix model with two different nonlinear sorption isotherms, namely nonlinear Freundlich and Langmuir sorption isotherms were developed. The effect of sorption nonlinearity and nonequilibrium conditions on the shape of the BTC was studied using the temporal moments. The developed models along with the linear equilibrium, linear nonequilibrium fracture matrix models, and the multirate mass transfer model were used to simulate the BTC, which were compared with the experimental data available in the literature. Both sorption nonequilibrium and nonlinearity were found to significantly influence the shape of the BTC. Presence of sorption nonlinearity reduces the solute spreading, whereas presence of nonequilibrium conditions increases the solute spreading. Considering the sorption nonequilibrium along with the sorption nonlinearity leads to an improved simulation of the BTC. The nonequilibrium nonlinear sorption models could simulate the extended BTC tailing resulting from sorption nonlinearity and rate-limited interaction in the fracture-matrix system.

  1. Nonequilibrium electron energy distribution in the presence of Kondo impurities in the logarithmic approach

    NASA Astrophysics Data System (ADS)

    Ujsághy, Orsolya; Jakovác, Antal; Zawadowski, Alfred

    2004-03-01

    Recently, several measurements have been performed [1] to study the electron energy distribution in a metallic short wire, with large voltage applied. The measured energy relaxation can be attributed to Kondo impurities [2,3] which mediate inelastic electron-electron scattering. We perform a systematic study of the nonequilibrium electron energy distribution in a diffusive wire with large bias in presence of Kondo impurities in the logarithmic approach. We examine the effect of finite Korringa lifetime and voltage and Kondo temperature on conditions of the experimentally observed scaling and validity of the logarithmic approach. [1] F. Pierre et al., in Kondo Effect and Dephasing in Low-Dimensional Metallic Systems (Kluwer Academic, Dordrecht 2001), pp. 119-132, cond-mat/0012038 and references therein. [2] G. Göppert, Y.M. Galperin, B.L. Altshuler, and H. Grabert, Phys. Rev. B66, 195328 (2002) and references therein. [3] J. Kroha and A. Zawadowski, Phys. Rev. Lett. 88, 176803 (2002) and references therein.

  2. Spin-polarized electron transport in hybrid graphene-BN nanoribbons

    NASA Astrophysics Data System (ADS)

    Gao, Song; Lu, Wei; Zheng, Guo-Hui; Jia, Yalei; Ke, San-Huang

    2017-05-01

    The experimental realization of hybrid graphene and h-BN provides a new way to modify the electronic and transport properties of graphene-based materials. In this work, we investigate the spin-polarized electron transport in hybrid graphene-BN zigzag nanoribbons by performing first-principles nonequilibrium Green’s function method calculations. A 100% spin-polarized electron transport in a large energy window around the Fermi level is found and this behavior is independent of the ribbon width as long as there contain 3 zigzag carbon chains. This behavior may be useful in making perfect spin filters.

  3. Waiting time distribution for electron transport in a molecular junction with electron-vibration interaction

    NASA Astrophysics Data System (ADS)

    Kosov, Daniel S.

    2017-02-01

    On the elementary level, electronic current consists of individual electron tunnelling events that are separated by random time intervals. The waiting time distribution is a probability to observe the electron transfer in the detector electrode at time t +τ given that an electron was detected in the same electrode at an earlier time t. We study waiting time distribution for quantum transport in a vibrating molecular junction. By treating the electron-vibration interaction exactly and molecule-electrode coupling perturbatively, we obtain the master equation and compute the distribution of waiting times for electron transport. The details of waiting time distributions are used to elucidate microscopic mechanism of electron transport and the role of electron-vibration interactions. We find that as nonequilibrium develops in the molecular junction, the skewness and dispersion of the waiting time distribution experience stepwise drops with the increase of the electric current. These steps are associated with the excitations of vibrational states by tunnelling electrons. In the strong electron-vibration coupling regime, the dispersion decrease dominates over all other changes in the waiting time distribution as the molecular junction departs far away from the equilibrium.

  4. Electronic Transport in Ultrathin Heterostructures.

    DTIC Science & Technology

    1981-10-01

    well (?QW), metalorganic chemical vapor deposition (40CVD), superlattice disorder, two-dimensional electron gas structures, quantum well ...Emission from Quantum Wells IV. Laser Emission from GaAlAs/Gaas Superlattices V. Diffusion-Enhanced Disorder of Superlattices VI. Transport...Properties of MOCVD MQW Structures - 7. r: - r ’ " IT M : , --- *I i- 1.0 INTRODUCTION The recent development of sophisticaed and well controlled epitaxial

  5. Electron Transport in Hall Thrusters

    NASA Astrophysics Data System (ADS)

    McDonald, Michael Sean

    Despite high technological maturity and a long flight heritage, computer models of Hall thrusters remain dependent on empirical inputs and a large part of thruster development to date has been heavily experimental in nature. This empirical approach will become increasingly unsustainable as new high-power thrusters tax existing ground test facilities and more exotic thruster designs stretch and strain the boundaries of existing design experience. The fundamental obstacle preventing predictive modeling of Hall thruster plasma properties and channel erosion is the lack of a first-principles description of electron transport across the strong magnetic fields between the cathode and anode. In spite of an abundance of proposed transport mechanisms, accurate assessments of the magnitude of electron current due to any one mechanism are scarce, and comparative studies of their relative influence on a single thruster platform simply do not exist. Lacking a clear idea of what mechanism(s) are primarily responsible for transport, it is understandably difficult for the electric propulsion scientist to focus his or her theoretical and computational tools on the right targets. This work presents a primarily experimental investigation of collisional and turbulent Hall thruster electron transport mechanisms. High-speed imaging of the thruster discharge channel at tens of thousands of frames per second reveals omnipresent rotating regions of elevated light emission, identified with a rotating spoke instability. This turbulent instability has been shown through construction of an azimuthally segmented anode to drive significant cross-field electron current in the discharge channel, and suggestive evidence points to its spatial extent into the thruster near-field plume as well. Electron trajectory simulations in experimentally measured thruster electromagnetic fields indicate that binary collisional transport mechanisms are not significant in the thruster plume, and experiments

  6. Non-equilibrium statistical mechanics: from a paradigmatic model to biological transport

    NASA Astrophysics Data System (ADS)

    Chou, T.; Mallick, K.; Zia, R. K. P.

    2011-11-01

    Unlike equilibrium statistical mechanics, with its well-established foundations, a similar widely accepted framework for non-equilibrium statistical mechanics (NESM) remains elusive. Here, we review some of the many recent activities on NESM, focusing on some of the fundamental issues and general aspects. Using the language of stochastic Markov processes, we emphasize general properties of the evolution of configurational probabilities, as described by master equations. Of particular interest are systems in which the dynamics violates detailed balance, since such systems serve to model a wide variety of phenomena in nature. We next review two distinct approaches for investigating such problems. One approach focuses on models sufficiently simple to allow us to find exact, analytic, non-trivial results. We provide detailed mathematical analyses of a one-dimensional continuous-time lattice gas, the totally asymmetric exclusion process. It is regarded as a paradigmatic model for NESM, much like the role the Ising model played for equilibrium statistical mechanics. It is also the starting point for the second approach, which attempts to include more realistic ingredients in order to be more applicable to systems in nature. Restricting ourselves to the area of biophysics and cellular biology, we review a number of models that are relevant for transport phenomena. Successes and limitations of these simple models are also highlighted.

  7. Implications of non-equilibrium transport in heterogeneous reactive barrier systems: evidence from laboratory denitrification experiments.

    PubMed

    Herbert, Roger B

    2011-04-01

    Organic substrates in reactive barrier systems are often heterogeneous material mixtures with relatively large contrasts in hydraulic conductivity and porosity over short distances. These short-range variations in material properties imply that preferential flow paths and diffusion between regions of higher and lower hydraulic conductivity may be important for treatment efficiency. This paper presents the results of a laboratory column experiment where denitrification is investigated using a heterogeneous reactive substrate (sawdust mixed with sewage sludge). Displacement experiments with a non-reactive solute at three different flow rates are used to estimate transport parameters using a dual porosity non-equilibrium model. Parameter estimation from breakthrough curves produced relatively consistent values for the fraction of the porosity consisting of mobile water (β) and the mass transfer coefficient (α), with average values of 0.27 and 0.42 d(-1), respectively. The column system removes >95% of the influent nitrate at low and medium flow, but only 50-75% of the influent nitrate at high flow, suggesting that denitrification kinetics and diffusive mass transfer rates are limiting the degree of treatment at lower hydraulic residence times. Reactive barrier systems containing dual porosity media must therefore consider mass transfer times in their design; this is often most easily accommodated by adjusting flowpath length. Copyright © 2010 Elsevier B.V. All rights reserved.

  8. Implications of non-equilibrium transport in heterogeneous reactive barrier systems: Evidence from laboratory denitrification experiments

    NASA Astrophysics Data System (ADS)

    Herbert, Roger B., Jr.

    2011-04-01

    Organic substrates in reactive barrier systems are often heterogeneous material mixtures with relatively large contrasts in hydraulic conductivity and porosity over short distances. These short-range variations in material properties imply that preferential flow paths and diffusion between regions of higher and lower hydraulic conductivity may be important for treatment efficiency. This paper presents the results of a laboratory column experiment where denitrification is investigated using a heterogeneous reactive substrate (sawdust mixed with sewage sludge). Displacement experiments with a non-reactive solute at three different flow rates are used to estimate transport parameters using a dual porosity non-equilibrium model. Parameter estimation from breakthrough curves produced relatively consistent values for the fraction of the porosity consisting of mobile water (β) and the mass transfer coefficient (α), with average values of 0.27 and 0.42 d - 1 , respectively. The column system removes > 95% of the influent nitrate at low and medium flow, but only 50-75% of the influent nitrate at high flow, suggesting that denitrification kinetics and diffusive mass transfer rates are limiting the degree of treatment at lower hydraulic residence times. Reactive barrier systems containing dual porosity media must therefore consider mass transfer times in their design; this is often most easily accommodated by adjusting flowpath length.

  9. Computational Models for Nanoscale Fluid Dynamics and Transport Inspired by Nonequilibrium Thermodynamics.

    PubMed

    Radhakrishnan, Ravi; Yu, Hsiu-Yu; Eckmann, David M; Ayyaswamy, Portonovo S

    2017-03-01

    Traditionally, the numerical computation of particle motion in a fluid is resolved through computational fluid dynamics (CFD). However, resolving the motion of nanoparticles poses additional challenges due to the coupling between the Brownian and hydrodynamic forces. Here, we focus on the Brownian motion of a nanoparticle coupled to adhesive interactions and confining-wall-mediated hydrodynamic interactions. We discuss several techniques that are founded on the basis of combining CFD methods with the theory of nonequilibrium statistical mechanics in order to simultaneously conserve thermal equipartition and to show correct hydrodynamic correlations. These include the fluctuating hydrodynamics (FHD) method, the generalized Langevin method, the hybrid method, and the deterministic method. Through the examples discussed, we also show a top-down multiscale progression of temporal dynamics from the colloidal scales to the molecular scales, and the associated fluctuations, hydrodynamic correlations. While the motivation and the examples discussed here pertain to nanoscale fluid dynamics and mass transport, the methodologies presented are rather general and can be easily adopted to applications in convective heat transfer.

  10. Nonequilibrium Kondo transport through a quantum dot in a magnetic field

    NASA Astrophysics Data System (ADS)

    Smirnov, Sergey; Grifoni, Milena

    2013-07-01

    We analyze the universal transport properties of a strongly interacting quantum dot in the Kondo regime when the quantum dot is placed in an external magnetic field. The quantum dot is described by the asymmetric Anderson model with the spin degeneracy removed by the magnetic field resulting in Zeeman splitting. Using an analytical expression for the tunneling density of states found from a Keldysh effective field theory, we obtain in the whole energy range the universal differential conductance and analytically demonstrate its Fermi-liquid and logarithmic behavior at low and high energies, respectively, as a function of the magnetic field. We also show results on the zero-temperature differential conductance as a function of the bias voltage at different magnetic fields as well as results on finite-temperature effects out of equilibrium and at a finite magnetic field. The modern nonequilibrium experimental issues of the critical magnetic field, at which the zero bias maximum of the differential conductance starts to split into two maxima, as well as the distance between these maxima as a function of the magnetic field, are also addressed.

  11. Electronic transport in unconventional superconductors

    SciTech Connect

    Graf, M.J.

    1998-12-31

    The author investigates the electron transport coefficients in unconventional superconductors at low temperatures, where charge and heat transport are dominated by electron scattering from random lattice defects. He discusses the features of the pairing symmetry, Fermi surface, and excitation spectrum which are reflected in the low temperature heat transport. For temperatures {kappa}{sub B}T {approx_lt} {gamma} {much_lt} {Delta}{sub 0}, where {gamma} is the bandwidth of impurity induced Andreev states, certain eigenvalues become universal, i.e., independent of the impurity concentration and phase shift. Deep in the superconducting phase ({kappa}{sub B}T {approx_lt} {gamma}) the Wiedemann-Franz law, with Sommerfeld`s value of the Lorenz number, is recovered. He compares the results for theoretical models of unconventional superconductivity in high-{Tc} and heavy fermion superconductors with experiment. The findings show that impurities are a sensitive probe of the low-energy excitation spectrum, and that the zero-temperature limit of the transport coefficients provides an important test of the order parameter symmetry.

  12. Nonequilibrium cross-plane energy transport in aluminum-silicon-aluminum wafer

    NASA Astrophysics Data System (ADS)

    Bin Mansoor, Saad; Yilbas, Bekir Sami

    2015-05-01

    Transient phonon transport across cross-planes of aluminum-silicon-aluminum combined films is investigated and the Boltzmann transport equation is incorporated to formulate the energy transport in the combined films. Since electrons and phonons thermally separate in the thin aluminum film during heating, the Boltzmann equation is used separately in the electron and lattice subsystems to account for the energy transport in the aluminum film. Electron-phonon coupling is incorporated for the energy exchange between electron and lattice subsystems in the film. Thermal boundary resistance (TBR) is introduced at the interfaces of the silicon-aluminum films. In order to examine the ballistic contribution of phonons on the phonon intensity distribution in the silicon film, frequency-dependent solution of the Boltzmann equation is used in the silicon film and the film thickness is varied to investigate the size effect on the thermal conductivity in the film. It is found that equivalent equilibrium temperature of phonons remains high at silicon-aluminum interface because of the ballistic contribution of the phonons. Equivalent equilibrium temperature for the electron subsystem becomes higher than that corresponding to phonon temperature at the aluminum-silicon interface.

  13. Heating of nonequilibrium electrons by laser radiation in solid transparent dielectrics

    SciTech Connect

    Nikiforov, A. M. Epifanov, A. S.; Garnov, S. V.

    2011-01-15

    A computer simulation of the heating of nonequilibrium electrons by an intense high-frequency electromagnetic field leading to the bulk damage of solid transparent dielectrics under single irradiation has been carried out. The dependences of the avalanche ionization rate on threshold field strength have been derived. Using the Fokker-Planck equation with a flux-doubling boundary condition is shown to lead to noticeable errors even at a ratio of the photon energy to the band gap {approx}0.1. The series of dependences of the critical fields on pulse duration have been constructed for various initial lattice temperatures and laser wavelengths, which allow the electron avalanche to be identified as a limiting breakdown mechanism. The ratio of the energy stored in the electron subsystem to the excess (with respect to the equilibrium state) energy of the phonon subsystem by the end of laser pulse action has been calculated both with and without allowance for phonon heating. The influence of phonon heating on the impact avalanche ionization rate is analyzed.

  14. Heating of nonequilibrium electrons by laser radiation in solid transparent dielectrics

    NASA Astrophysics Data System (ADS)

    Nikiforov, A. M.; Epifanov, A. S.; Garnov, S. V.

    2011-01-01

    A computer simulation of the heating of nonequilibrium electrons by an intense high-frequency electromagnetic field leading to the bulk damage of solid transparent dielectrics under single irradiation has been carried out. The dependences of the avalanche ionization rate on threshold field strength have been derived. Using the Fokker-Planck equation with a flux-doubling boundary condition is shown to lead to noticeable errors even at a ratio of the photon energy to the band gap ˜0.1. The series of dependences of the critical fields on pulse duration have been constructed for various initial lattice temperatures and laser wavelengths, which allow the electron avalanche to be identified as a limiting breakdown mechanism. The ratio of the energy stored in the electron subsystem to the excess (with respect to the equilibrium state) energy of the phonon subsystem by the end of laser pulse action has been calculated both with and without allowance for phonon heating. The influence of phonon heating on the impact avalanche ionization rate is analyzed.

  15. Nonequilibrium quantum dynamics and transport: from integrability to many-body localization

    NASA Astrophysics Data System (ADS)

    Vasseur, Romain; Moore, Joel E.

    2016-06-01

    We review the non-equilibrium dynamics of many-body quantum systems after a quantum quench with spatial inhomogeneities, either in the Hamiltonian or in the initial state. We focus on integrable and many-body localized systems that fail to self-thermalize in isolation and for which the standard hydrodynamical picture breaks down. The emphasis is on universal dynamics, non-equilibrium steady states and new dynamical phases of matter, and on phase transitions far from thermal equilibrium. We describe how the infinite number of conservation laws of integrable and many-body localized systems lead to complex non-equilibrium states beyond the traditional dogma of statistical mechanics.

  16. A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    NASA Technical Reports Server (NTRS)

    Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.; Lee, Kam-Pui

    1990-01-01

    Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.

  17. Observation of quasi-periodic frequency sweeping in electron cyclotron emission of nonequilibrium mirror-confined plasma

    NASA Astrophysics Data System (ADS)

    Viktorov, M. E.; Shalashov, A. G.; Mansfeld, D. A.; Golubev, S. V.

    2016-12-01

    Chirping frequency patterns have been observed in the electron cyclotron emission from strongly nonequilibrium plasma confined in a table-top mirror magnetic trap. Such patterns are typical for the formation of nonlinear phase-space structures in a proximity of the wave-particle resonances of a kinetically unstable plasma, also known as the “holes and clumps” mechanism. Our data provides the first experimental evidence for the acting of this mechanism in the electron cyclotron frequency domain.

  18. Imidacloprid transport and sorption nonequilibrium in single and multilayered columns of Immokalee fine sand

    PubMed Central

    Nkedi-Kizza, Peter; Morgan, Kelly T.; Kadyampakeni, Davie M.

    2017-01-01

    Imidacloprid (IMD) is a neonicotinoid pesticide soil-drenched to many crops to control piercing-sucking insects such as the Asian citrus psyllid (ACP). Neonicotinoids are persistent in the environment and transport analyses are helpful estimate leaching potential from soils that could result in groundwater pollution. The objective of this study was to analyze IMD breakthrough under saturated water flow in soil columns packed with three horizons (A, E, Bh) of Immokalee Fine Sand (IFS). Also, we used the dimensionless form of the convective-dispersive model (CD-Model) to compare the optimized transport parameters from each column experiment (retardation factor, R; fraction of instantaneous-to-total retardation, β; and mass transfer coefficient, ω) with the parameters obtained from sorption batch equilibria and sorption kinetics. The tracer (Cl-) breakthrough curves (BTCs) were symmetrical and properly described by the CD-Model. IMD BTCs from A, Bh, and multilayered [A+E+Bh] soil columns showed steep fronts and tailing that were well described by the one-site nonequilibrium (OSNE) model, which was an evidence of non-ideal transport due to IMD mass transfer into the soil organic matter. In general, IMD was weakly-sorbed in the A and Bh horizons (R values of 3.72 ± 0.04 and 3.08 ± 0.07, respectively), and almost no retardation was observed in the E horizon (R = 1.20 ± 0.02) due to its low organic matter content (0.3%). Using the HYDRUS-1D package, optimized parameters (R, β, ω) from the individual columns successfully simulated IMD transport in a multilayered column mimicking an IFS soil profile. These column studies and corresponding simulations agreed with previous findings from batch sorption equilibria and kinetics experiments, where IMD showed one-site kinetic mass transfer between soil surfaces and soil solution. Ideally, sandy soils should be maintained unsaturated by crop irrigation systems and rainfall monitoring during and after soil-drench application

  19. Imidacloprid transport and sorption nonequilibrium in single and multilayered columns of Immokalee fine sand.

    PubMed

    Leiva, Jorge A; Nkedi-Kizza, Peter; Morgan, Kelly T; Kadyampakeni, Davie M

    2017-01-01

    Imidacloprid (IMD) is a neonicotinoid pesticide soil-drenched to many crops to control piercing-sucking insects such as the Asian citrus psyllid (ACP). Neonicotinoids are persistent in the environment and transport analyses are helpful estimate leaching potential from soils that could result in groundwater pollution. The objective of this study was to analyze IMD breakthrough under saturated water flow in soil columns packed with three horizons (A, E, Bh) of Immokalee Fine Sand (IFS). Also, we used the dimensionless form of the convective-dispersive model (CD-Model) to compare the optimized transport parameters from each column experiment (retardation factor, R; fraction of instantaneous-to-total retardation, β; and mass transfer coefficient, ω) with the parameters obtained from sorption batch equilibria and sorption kinetics. The tracer (Cl-) breakthrough curves (BTCs) were symmetrical and properly described by the CD-Model. IMD BTCs from A, Bh, and multilayered [A+E+Bh] soil columns showed steep fronts and tailing that were well described by the one-site nonequilibrium (OSNE) model, which was an evidence of non-ideal transport due to IMD mass transfer into the soil organic matter. In general, IMD was weakly-sorbed in the A and Bh horizons (R values of 3.72 ± 0.04 and 3.08 ± 0.07, respectively), and almost no retardation was observed in the E horizon (R = 1.20 ± 0.02) due to its low organic matter content (0.3%). Using the HYDRUS-1D package, optimized parameters (R, β, ω) from the individual columns successfully simulated IMD transport in a multilayered column mimicking an IFS soil profile. These column studies and corresponding simulations agreed with previous findings from batch sorption equilibria and kinetics experiments, where IMD showed one-site kinetic mass transfer between soil surfaces and soil solution. Ideally, sandy soils should be maintained unsaturated by crop irrigation systems and rainfall monitoring during and after soil-drench application

  20. Electronic transport in gadolinium atomic-size contacts

    NASA Astrophysics Data System (ADS)

    Olivera, B.; Salgado, C.; Lado, J. L.; Karimi, A.; Henkel, V.; Scheer, E.; Fernández-Rossier, J.; Palacios, J. J.; Untiedt, C.

    2017-02-01

    We report on the fabrication, transport measurements, and density functional theory (DFT) calculations of atomic-size contacts made of gadolinium (Gd). Gd is known to have local moments mainly associated with f electrons. These coexist with itinerant s and d bands that account for its metallic character. Here we explore whether and how the local moments influence electronic transport properties at the atomic scale. Using both scanning tunneling microscope and lithographic mechanically controllable break junction techniques under cryogenic conditions, we study the conductance of Gd when only few atoms form the junction between bulk electrodes made of the very same material. Thousands of measurements show that Gd has an average lowest conductance, attributed to single-atom contact, below 2/e2 h . Our DFT calculations for monostrand chains anticipate that the f bands are fully spin polarized and insulating and that the conduction may be dominated by s , p , and d bands. We also analyze the electronic transport for model nanocontacts using the nonequilibrium Green's function formalism in combination with DFT. We obtain an overall good agreement with the experimental results for zero bias and show that the contribution to the electronic transport from the f channels is negligible and that from the d channels is marginal.

  1. Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

    NASA Astrophysics Data System (ADS)

    Maulois, Melissa; Ribière, Maxime; Eichwald, Olivier; Yousfi, Mohammed; Azaïs, Bruno

    2016-04-01

    The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N2 and 20% O2) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 1013 cm-3 is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the flash

  2. Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

    SciTech Connect

    Maulois, Melissa; Azaïs, Bruno

    2016-04-15

    The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N{sub 2} and 20% O{sub 2}) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10{sup 13 }cm{sup −3} is formed a few nanoseconds after the peak of X-ray flash intensity

  3. Electronic Transport in Graphene Heterostructures

    NASA Astrophysics Data System (ADS)

    Young, Andrea F.; Kim, Philip

    2011-03-01

    The elementary excitations of monolayer graphene, which behave as massless Dirac particles, make it a fascinating venue in which to study relativistic quantum phenomena. One notable example is Klein tunneling, a phenomena in which electrons convert to holes to tunnel through a potential barrier. However, the omnipresence of charged impurities in substrate-supported samples keep the overall charge distribution nonuniform, obscuring much of this "Dirac" point physics in large samples. Using local gates, one can create tunable heterojunctions in graphene, isolating the contribution of small regions of the samples to transport. In this review, we give an overview of quantum transport theory and experiment on locally gated graphene heterostructures, with an emphasis on bipolar junctions.

  4. Fluctuation capture in dense gases and liquids - trapping, detrapping and non-equilibrium transport

    NASA Astrophysics Data System (ADS)

    Cocks, Daniel; White, Ron

    2016-09-01

    When charged particles travel through a background of a dense gas or liquid the correlations in the fluid significantly modify the transport of the charged particle. In particular, a new process becomes available, in which the particle is captured into a local fluctuation (bubble or cluster) of the fluid. The trapping has an influence on all transport coefficients, especially annihilation rates of positrons and positronium. Understanding fluctuation capture is important in medical diagnostics, therapy and particle detectors in the low-energy regime, but has so far been unable to be accounted for in transport simulations. We present a new framework that produces energy-resolved ``capture cross sections'' σcap(ɛ) along with ``waiting time distributions'' Θ(t) which allow transport theories to include capture as a process. We demonstrate good agreement between our ab initio calculations and experimental measurements of electrons and positrons in dense noble-gas fluids.

  5. Ab initio study of the electronic and transport properties of waved graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Hammouri, Mahmoud; Vasiliev, Igor

    2017-05-01

    We apply the nonequilibrium Green's function method based on density functional theory to investigate the electronic and transport properties of waved zigzag and armchair graphene nanoribbons. Our calculations show that out-of-plane mechanical deformations have a strong influence on the band structures and transport characteristics of graphene nanoribbons. The computed I-V curves demonstrate that the electrical conductance of graphene nanoribbons is significantly affected by deformations. The relationship between the conductance and the compression ratio is found to be sensitive to the type of the nanoribbon. The results of our study indicate the possibility of mechanical control of the electronic and transport properties of graphene nanoribbons.

  6. Coordinating Electron Transport Chains to an Electron Donor.

    PubMed

    Villegas, Carmen; Wolf, Maximilian; Joly, Damien; Delgado, Juan Luis; Guldi, Dirk M; Martín, Nazario

    2015-10-16

    Two electron transport chains (2 and 3) featuring two fullerenes with different electron acceptor strengths have been synthesized, characterized, and coordinated to a light harvesting/electron donating zinc porphyrin. Electrochemical assays corroborate the redox gradients along the designed electron transport chains, and complementary absorption and fluorescence titrations prove the assembly of ZnP-2 and ZnP-3 hybrids.

  7. Thermal Transport and Nonequilibrium Temperature Drop Across a Magnetic Tunnel Junction

    NASA Astrophysics Data System (ADS)

    Zhang, Jia; Bachman, Michael; Czerner, Michael; Heiliger, Christian

    2015-07-01

    In the field of spin caloritronics, spin-dependent transport phenomena are observed in a number of current experiments where a temperature gradient across a nanostructured interface is applied. The interpretation of these experiments is not clear as both phonons and electrons may contribute to thermal transport. Therefore, it still remains an open question how the temperature drop across a magnetic nanostructured interface arises microscopically. We answer this question for the case of a magnetic tunnel junction (MTJ) where the tunneling magneto-Seebeck effect occurs. Our explanation may be extended to other types of nanostructured interfaces. We explicitly calculate phonon and electron thermal conductance across Fe /MgO /Fe MTJs in an ab initio approach using a Green function method. Furthermore, we are able to calculate the electron and phonon temperature profile across the Fe /MgO /Fe MTJ by estimating the electron-phonon interaction in the Fe leads. Our results show that there is an electron-phonon temperature imbalance at the Fe-MgO interfaces. As a consequence, a revision of the interpretation of current experimental measurements may be necessary.

  8. Asymmetric electron transport realized by decoupling between molecule and electrode.

    PubMed

    Liu, Hongmei; Zhao, Jianwei; Boey, Freddy; Zhang, Hua

    2009-11-28

    We studied the contact coupling effect on the asymmetric electron transport in molecular junctions by the first-principles density functional theory incorporating with the non-equilibrium Green's function method. To realize the decoupling, a rigid saturated ring is inserted into the metallic electrode and conjugated molecular bridge (linear oligo phenylene ethynylene and cyclic porphine). As a tunneling barrier, the saturated ring reduces the conductance by 2-3 orders of magnitude. However, the electronic decoupling greatly improves the asymmetric electron transport. In the case of the linear system, the favorite direction of electron transport is from the strong coupling end to the weak coupling one with a rectification ratio of 5 at 2.0 V. In addition, the rectification performance is sensitive to the molecular proportion of the molecular wire length and the tunneling barrier width. When the same barrier is applied, shortening the length of conjugated part can reduce rectification performance. The mechanism of rectification is analyzed by means of the potential drop, the spatial distribution of the molecular orbitals and the transmission spectra.

  9. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

    PubMed Central

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao-Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A.; Murray, Christopher B.; Su, Dong

    2016-01-01

    Spinel transition metal oxides are important electrode materials for lithium-ion batteries, whose lithiation undergoes a two-step reaction, whereby intercalation and conversion occur in a sequential manner. These two reactions are known to have distinct reaction dynamics, but it is unclear how their kinetics affects the overall electrochemical response. Here we explore the lithiation of nanosized magnetite by employing a strain-sensitive, bright-field scanning transmission electron microscopy approach. This method allows direct, real-time, high-resolution visualization of how lithiation proceeds along specific reaction pathways. We find that the initial intercalation process follows a two-phase reaction sequence, whereas further lithiation leads to the coexistence of three distinct phases within single nanoparticles, which has not been previously reported to the best of our knowledge. We use phase-field theory to model and describe these non-equilibrium reaction pathways, and to directly correlate the observed phase evolution with the battery's discharge performance. PMID:27157119

  10. The effect of magnetic field and disorders on the electronic transport in graphene nanoribbons.

    PubMed

    Kumar, S Bala; Jalil, M B A; Tan, S G; Liang, Gengchiau

    2010-09-22

    We developed a unified mesoscopic transport model for graphene nanoribbons, which combines the nonequilibrium Green's function (NEGF) formalism with the real-space π-orbital model. Based on this model, we probe the spatial distribution of electrons under a magnetic field, in order to obtain insights into the various signature Hall effects in disordered armchair graphene nanoribbons (AGNR). In the presence of a uniform perpendicular magnetic field (B[Symbol: see text]-field), a perfect AGNR shows three distinct spatial current profiles at equilibrium, depending on its width. Under nonequilibrium conditions (i.e. in the presence of an applied bias), the net electron flow is restricted to the edges and occurs in opposite directions depending on whether the Fermi level lies within the valence or conduction band. For electrons at an energy level below the conduction window, the B[Symbol: see text]-field gives rise to local electron flux circulation, although the global flux is zero. Our study also reveals the suppression of electron backscattering as a result of the edge transport which is induced by the B[Symbol: see text]-field. This phenomenon can potentially mitigate the undesired effects of disorder, such as bulk and edge vacancies, on the transport properties of AGNR. Lastly, we show that the effect of [Formula: see text]-field on electronic transport is less significant in the multimode compared to the single-mode electron transport.

  11. Nonequilibrium thermodynamics formalism for Marcus theory of heterogeneous and self-exchange electron-transfer rate constants.

    PubMed

    Sethi, Richa; Sangaranarayanan, M V

    2008-05-08

    The cross-exchange electron-transfer rate constant expression of Marcus is derived from the Flux-force formalism of non-equilibrium thermodynamics. The relationship governing the Onsager's phenomenological coefficients for cross-exchange and self-exchange electron-transfer processes is deduced. Onsager's phenomenological coefficient pertaining to the Butler-Volmer equation is derived and estimated from the experimental exchange current densities. The correlation between the heterogeneous and the homogeneous electron-transfer rate constants derived by Marcus is analyzed in terms of the corresponding phenomenological coefficients.

  12. Electronic transport in nanoscale structures

    NASA Astrophysics Data System (ADS)

    Lagerqvist, Johan

    In this dissertation electronic transport in nanoscale structures is discussed. An expression for the shot noise, a fluctuation in current due to the discreteness of charge, is derived directly from the wave functions of a nanoscale system. Investigation of shot noise is of particular interest due to the rich fundamental physics involved. For example, the study of shot noise can provide fundamental insight on the nature of electron transport in a nanoscale junction. We report calculations of the shot noise properties of parallel wires in the regime in which the interwire distance is much smaller than the inelastic mean free path. The validity of quantized transverse momenta in a nanoscale structure and its effect on shot noise is also discussed. We theoretically propose and show the feasibility of a novel protocol for DNA sequencing based on the electronic signature of single-stranded DNA while it translocates through a nanopore. We find that the currents for the bases are sufficiently different to allow for efficient sequencing. Our estimates reveal that sequencing of an entire human genome could be done with very high accuracy in a matter of hours, e.g., orders of magnitude faster than present techniques. We also find that although the overall magnitude of the current may change dramatically with different detection conditions, the intrinsic distinguishability of the bases is not significantly affected by pore size and transverse field strength. Finally, we study the ability of water to screen charges in nanopores by using all-atom molecular dynamics simulations coupled to electrostatic calculations. Due to the short length scales of the nanopore geometry and the large local field gradient of a single ion, the energetics of transporting an ion through the pore is strongly dependent on the microscopic details of the electric field. We show that as long as the pore allows the first hydration shell to stay intact, e.g., ˜6 nearby water molecules, the electric field

  13. Ignition conditions relaxation for central hot-spot ignition with an ion-electron non-equilibrium model

    NASA Astrophysics Data System (ADS)

    Fan, Zhengfeng; Liu, Jie

    2016-10-01

    We present an ion-electron non-equilibrium model, in which the hot-spot ion temperature is higher than its electron temperature so that the hot-spot nuclear reactions are enhanced while energy leaks are considerably reduced. Theoretical analysis shows that the ignition region would be significantly enlarged in the hot-spot rhoR-T space as compared with the commonly used equilibrium model. Simulations show that shocks could be utilized to create and maintain non-equilibrium conditions within the hot spot, and the hot-spot rhoR requirement is remarkably reduced for achieving self-heating. In NIF high-foot implosions, it is observed that the x-ray enhancement factors are less than unity, which is not self-consistent and is caused by assuming Te =Ti. And from this non-consistency, we could infer that ion-electron non-equilibrium exists in the high-foot implosions and the ion temperature could be 9% larger than the equilibrium temperature.

  14. Electron transport in ferromagnetic nanostructures

    NASA Astrophysics Data System (ADS)

    Lee, Sungbae

    As the size of a physical system decreases toward the nanoscale, quantum mechanical effects such as the discretization of energy levels and the interactions of the electronic spins become readily observable. To understand what happens within submicrometer scale samples is one of the goals of modern condensed matter physics. Electron transport phenomena drew a lot of attention over the past two decades or so, not only because quantum corrections to the classical transport theory, but also they allow us to probe deeply into the microscopic nature of the system put to test. Although a significant amount of research was done in the past and thus extended our understanding in this field, most of these works were concentrated on simpler examples. Electron transport in strongly correlated systems is still a field that needs to be explored more thoroughly. In fact, experimental works that have been done so far to characterize coherence physics in correlated systems such as ferromagnetic metals are far from conclusive. One reason ferromagnetic samples draw such attention is that there exist correlations that lead to excitations (e.g. spin waves, domain wall motions) not present in normal metals, and these new environmental degrees of freedom can have profound effects on decoherence processes. In this thesis, three different types of magnetic samples were examined: a band ferromagnetism based metallic ferromagnet, permalloy, a III-V diluted ferromagnetic semiconductor with ferromagnetism from a hole-mediated exchange interaction, and magnetite nanocrystals and films. The first observation of time-dependent universal conductance fluctuations (TD-UCF) in permalloy is presented and our observations lead to three major conclusions. First, the cooperon contribution to the conductance is suppressed in this material. This is consistent with some theoretical expectations, and implies that weak localization will be suppressed as well. Second, we see evidence that domain wall motion

  15. Real-time simulation of nonequilibrium transport of magnetization in large open quantum spin systems driven by dissipation

    NASA Astrophysics Data System (ADS)

    Banerjee, D.; Hebenstreit, F.; Jiang, F.-J.; Wiese, U.-J.

    2015-09-01

    Using quantum Monte Carlo, we study the nonequilibrium transport of magnetization in large open strongly correlated quantum spin-1/2 systems driven by purely dissipative processes that conserve the uniform or staggered magnetization, disregarding unitary Hamiltonian dynamics. We prepare both a low-temperature Heisenberg ferromagnet and an antiferromagnet in two parts of the system that are initially isolated from each other. We then bring the two subsystems in contact and study their real-time dissipative dynamics for different geometries. The flow of the uniform or staggered magnetization from one part of the system to the other is described by a diffusion equation that can be derived analytically.

  16. Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power

    NASA Astrophysics Data System (ADS)

    Yost, Dillon C.; Yao, Yi; Kanai, Yosuke

    2017-09-01

    In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping power data for materials beyond simple solids, there has been growing interest in the use of first-principles theory for calculating electronic stopping power. In recent years, advances in high-performance computing have opened the door to fully first-principles nonequilibrium simulations based on real-time time-dependent density functional theory (RT-TDDFT). While it has been demonstrated that the RT-TDDFT approach is capable of predicting electronic stopping power for a wide range of condensed matter systems, there has yet to be an exhaustive examination of the physical and numerical approximations involved and their effects on the calculated stopping power. We discuss the results of such a study for crystalline silicon with protons as irradiating ions. We examine the influences of key approximations in RT-TDDFT nonequilibrium simulations on the calculated electronic stopping power, including approximations related to basis sets, finite size effects, exchange-correlation approximation, pseudopotentials, and more. Finally, we propose a simple and efficient correction scheme to account for the contribution from core-electron excitations to the stopping power, as it was found to be significant for large proton velocities.

  17. A simple approach for electron-electron scattering in nonequilibrium Green's function simulations (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Winge, David O.; Franckie, Martin; Verozzi, Claudio; Wacker, Andreas; Pereira, Mauro F.

    2016-10-01

    Regardless of all the success of Mid Infrared Quantum Cascade Lasers (QCLs), they still do not operate at room temperature in the THz range. The main temperature degrading mechanism for THz QCLs is not known in time of writing this abstract and it is still a topic of debate by the community [S. Khanal et al, J. Opt. 16 094001, 2014]. This is a challenge to theory and it is crucial to treat all possible scattering channels with the same mathematical footing. A summary of different methods for simulating these structures is found in [C. Jirauschek et al, Appl. Phys. Rev. 1 011307, 2014]. In this work we include and study the effects of electron-electron scattering via the Single Plasmon Pole Approximation (SPPA). In this approximation we capture both the static limit as well as dynamic effects. This gives an energy dependent (non-local in time) interaction beyond the Hartree-Fock approximation. This has been studied in a similar model with promising results [T. Schmielau and M.F. Pereira, Appl. Phys. Lett. 95 231111, 2009], and with this work we want to adapt the idea into the model described in Ref. [A. Wacker et a, IEEE Journal of Sel. Top. in Quantum Electron.,19 1200611, 2013]. We start by summarizing the theory underlying the SPPA and we show how it is implemented in the context of our formalism, by showing good agreement with the results for a four well quantum cascade laser [M. Amanti et al, New J. Phys. 11 125022, 2009].

  18. Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. Final report, September 15, 1987--March 14, 1997

    SciTech Connect

    Murad, S.

    1997-05-01

    Computer Simulation Studies were carried out using the method of equilibrium and nonequilibrium molecular dynamics (NEMD) to examine a wide range of transport processes in both fluids and fluid mixtures. This included testing a wide range of mixing rules for thermal conductivity and viscosity. In addition a method was developed to calculate the internal rotational contributions to thermal conductivity and the accuracy of current methods for predicting these contributions were examined. These comparisons were then used to suggest possible ways of improving these theories. The method of NEMD was also used to examine the critical enhancements of thermal conductivity. Finally, molecular simulations were carried out to study the various transport coefficients of fluids confined by membranes, as well as important transport processes such as osmosis, and reverse osmosis.

  19. Improving high-altitude emp modeling capabilities by using a non-equilibrium electron swarm model to monitor conduction electron evolution

    NASA Astrophysics Data System (ADS)

    Pusateri, Elise Noel

    An Electromagnetic Pulse (EMP) can severely disrupt the use of electronic devices in its path causing a significant amount of infrastructural damage. EMP can also cause breakdown of the surrounding atmosphere during lightning discharges. This makes modeling EMP phenomenon an important research effort in many military and atmospheric physics applications. EMP events include high-energy Compton electrons or photoelectrons that ionize air and produce low energy conduction electrons. A sufficient number of conduction electrons will damp or alter the EMP through conduction current. Therefore, it is important to understand how conduction electrons interact with air in order to accurately predict the EMP evolution and propagation in the air. It is common for EMP simulation codes to use an equilibrium ohmic model for computing the conduction current. Equilibrium ohmic models assume the conduction electrons are always in equilibrium with the local instantaneous electric field, i.e. for a specific EMP electric field, the conduction electrons instantaneously reach steady state without a transient process. An equilibrium model will work well if the electrons have time to reach their equilibrium distribution with respect to the rise time or duration of the EMP. If the time to reach equilibrium is comparable or longer than the rise time or duration of the EMP then the equilibrium model would not accurately predict the conduction current necessary for the EMP simulation. This is because transport coefficients used in the conduction current calculation will be found based on equilibrium reactions rates which may differ significantly from their non-equilibrium values. We see this deficiency in Los Alamos National Laboratory's EMP code, CHAP-LA (Compton High Altitude Pulse-Los Alamos), when modeling certain EMP scenarios at high altitudes, such as upward EMP, where the ionization rate by secondary electrons is over predicted by the equilibrium model, causing the EMP to short

  20. Microwave-Induced Oscillations in Magnetocapacitance: Direct Evidence for Nonequilibrium Occupation of Electronic States

    NASA Astrophysics Data System (ADS)

    Dorozhkin, S. I.; Kapustin, A. A.; Umansky, V.; von Klitzing, K.; Smet, J. H.

    2016-10-01

    In a two-dimensional electron system, microwave radiation may induce giant resistance oscillations. Their origin has been debated controversially and numerous mechanisms based on very different physical phenomena have been invoked. However, none of them have been unambiguously experimentally identified, since they produce similar effects in transport studies. The capacitance of a two-subband system is sensitive to a redistribution of electrons over energy states, since it entails a shift of the electron charge perpendicular to the plane. In such a system, microwave-induced magnetocapacitance oscillations have been observed. They can only be accounted for by an electron distribution function oscillating with energy due to Landau quantization, one of the quantum mechanisms proposed for the resistance oscillations.

  1. Origin and limiting mechanism of induced nonequilibrium currents in gated two-dimensional electron systems

    NASA Astrophysics Data System (ADS)

    Ruhe, N.; Stracke, G.; Heyn, Ch.; Heitmann, D.; Hardtdegen, H.; Schäpers, Th.; Rupprecht, B.; Wilde, M. A.; Grundler, D.

    2009-09-01

    We have studied experimentally the nonequilibrium currents (NECs) induced by sweeping either the magnetic field B or the carrier density nS of a two-dimensional electron system (2DES). The gated 2DES resided in a modulation-doped GaAs/AlxGa1-xAs heterostructure and was integrated into a micromechanical cantilever. The NECs provoke a magnetic moment which we have detected via torque magnetometry down to 300 mK. Additional electrical leads allowed for simultaneous magnetotransport measurements. We find a hysteretic behavior of the NECs and a striking asymmetry of the corresponding magnetic moment around integer filling factors ν=hnS/eB . Surprisingly, the shape of the hysteresis loops is the same for sweeps of B or nS if plotted versus ν . In a certain parameter regime each NEC signal exhibits a characteristic slope which is found to depend only on the filling factor at large B or nS . Based on a model considering capacitive coupling between 2DES and gate we attribute the slopes to the conductance quantization of the quantum Hall effect. The NECs are found to be limited by the time-dependent buildup of the radial Hall field governed by the gate capacitance. These findings are in contrast to a floating 2DES without a gate where the breakdown of the quantum Hall effect was previously reported to limit the NECs. Our model also explains the observed shape and dependence on temperature as well as sweep rate. The in situ measurement of the longitudinal resistance allows us to directly correlate the magnetic behavior with both the magnetic field and temperature-dependent resistance of the 2DES.

  2. Electronic transport characteristics in silicon nanotube field-effect transistors

    NASA Astrophysics Data System (ADS)

    Shan, Guangcun; Wang, Yu; Huang, Wei

    2011-07-01

    The successful synthesis of silicon nanotubes (SiNTs) has been reported, making these nanostructures a new novel candidate for future nanodevices. By self-consistently solving the Poisson equations using the non-equilibrium Green's function (NEGF) formalism, we investigate the electronic transport and the role of gate bias in affecting the drive current of single-walled silicon nanotube (SW-SiNT) field-effect transistors (FETs). By comparison of a SW-CNT FET, it is found that the SW-SiNT with a high- k HfO gate oxide is a promising candidate for nanotube transistor with better performance. The results discussed here would serve as a versatile and powerful guideline for future experimental studies of SW-SiNT-based transistor with the purpose of exploring device application for nanoelectronics.

  3. Electronic transport properties of a quinone-based molecular switch

    NASA Astrophysics Data System (ADS)

    Zheng, Ya-Peng; Bian, Bao-An; Yuan, Pei-Pei

    2016-09-01

    In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green's function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched between the reduced hydroquinone (HQ) and oxidized quinone (Q) states via redox reactions. The switching behavior of two forms is analyzed through their I- V curves, transmission spectra and molecular projected self-consistent Hamiltonian at zero bias. Then we discuss the transmission spectra of the HQ and Q forms at different bias, and explain the oscillation of current according to the transmission eigenstates of LUMO energy level for Q form. The results suggest that this kind of a quinone-based molecule is usable as one of the good candidates for redox-controlled molecular switches.

  4. Phonon limited electronic transport in Pb

    NASA Astrophysics Data System (ADS)

    Rittweger, F.; Hinsche, N. F.; Mertig, I.

    2017-09-01

    We present a fully ab initio based scheme to compute electronic transport properties, i.e. the electrical conductivity σ and thermopower S, in the presence of electron-phonon interaction. We explicitly investigate the \

  5. Nonequilibrium quantum transport coefficients and transient dynamics of full counting statistics in the strong-coupling and non-Markovian regimes

    NASA Astrophysics Data System (ADS)

    Cerrillo, Javier; Buser, Maximilian; Brandes, Tobias

    2016-12-01

    Nonequilibrium transport properties of quantum systems have recently become experimentally accessible in a number of platforms in so-called full-counting experiments that measure transient and steady-state nonequilibrium transport dynamics. We show that the effect of the measurement back-action can be exploited to establish general relationships between transport coefficients in the transient regime which take the form of fluctuation-dissipation theorems in the steady state. This result becomes most conspicuous in the transient dynamics of open quantum systems under strong-coupling to non-Markovian environments in nonequilibrium settings. In order to explore this regime, a new simulation method based in a hierarchy of equations of motion has been developed. We instantiate our proposal with the study of energetic conductance between two baths connected via a few level system.

  6. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

    SciTech Connect

    Bjorgaard, Josiah August; Velizhanin, Kirill A.; Tretiak, Sergei

    2016-04-15

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this paper, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Finally, molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

  7. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.

    PubMed

    Bjorgaard, J A; Velizhanin, K A; Tretiak, S

    2016-04-21

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited statemolecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited statemolecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

  8. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

    NASA Astrophysics Data System (ADS)

    Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

    2016-04-01

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

  9. Effect of surface functionalization on the electronic transport properties of Ti3C2 MXene

    NASA Astrophysics Data System (ADS)

    Berdiyorov, G. R.

    2015-09-01

    The effects of surface functionalization on the electronic transport properties of the MXene compound Ti3C2 are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Fluorinated, oxidized and hydroxylated surfaces are considered and the obtained results are compared with the ones for the pristine MXene. It is found that the surface termination has a considerable impact on the electronic transport in MXene. For example, the fluorinated sample shows the largest transmission, whereas surface oxidation results in a considerable reduction of the electronic transmission. The current in the former sample can be up to 4 times larger for a given bias voltage as compared to the case of bare MXene. The increased transmission originates from the extended electronic states and smaller variations of the electrostatic potential profile. Our findings can be useful in designing MXene-based anode materials for energy storage applications, where enhanced electronic transport will be an asset.

  10. Nonequilibrium transport in the Anderson-Holstein model with interfacial screening

    NASA Astrophysics Data System (ADS)

    Perfetto, Enrico; Stefanucci, Gianluca

    Image charge effects in nanoscale junctions with strong electron-phonon coupling open the way to unexplored physical scenarios. Here we present a comprehensive study of the transport properties of the Anderson-Holstein model in the presence of dot-lead repulsion. We propose an accurate many-body approach to deal with the simultaneous occurrence of the Franck-Condon blockade and the screening-induced enhancement of the polaron mobility. Remarkably, we find that a novel mechanism of negative differential conductance origins from the competition between the charge blocking due to the electron-phonon interaction and the charge deblocking due to the image charges. An experimental setup to observe this phenomenon is discussed. References [1]E. Perfetto, G. Stefanucci and M. Cini, Phys. Rev. B 85, 165437 (2012). [2] E. Perfetto and G. Stefanucci, Phys. Rev. B 88, 245437 (2013). [3] E. Perfetto and G. Stefanucci, Journal of Computational Electronics 14, 352 (2015). E.P. and G.S. acknowledge funding by MIUR FIRB Grant No. RBFR12SW0J.

  11. Coupled electron-photon radiation transport

    SciTech Connect

    Lorence, L.; Kensek, R.P.; Valdez, G.D.; Drumm, C.R.; Fan, W.C.; Powell, J.L.

    2000-01-17

    Massively-parallel computers allow detailed 3D radiation transport simulations to be performed to analyze the response of complex systems to radiation. This has been recently been demonstrated with the coupled electron-photon Monte Carlo code, ITS. To enable such calculations, the combinatorial geometry capability of ITS was improved. For greater geometrical flexibility, a version of ITS is under development that can track particles in CAD geometries. Deterministic radiation transport codes that utilize an unstructured spatial mesh are also being devised. For electron transport, the authors are investigating second-order forms of the transport equations which, when discretized, yield symmetric positive definite matrices. A novel parallelization strategy, simultaneously solving for spatial and angular unknowns, has been applied to the even- and odd-parity forms of the transport equation on a 2D unstructured spatial mesh. Another second-order form, the self-adjoint angular flux transport equation, also shows promise for electron transport.

  12. TRHD: Three-temperature radiation-hydrodynamics code with an implicit non-equilibrium radiation transport using a cell-centered monotonic finite volume scheme on unstructured-grids

    NASA Astrophysics Data System (ADS)

    Sijoy, C. D.; Chaturvedi, S.

    2015-05-01

    Three-temperature (3T), unstructured-mesh, non-equilibrium radiation hydrodynamics (RHD) code have been developed for the simulation of intense thermal radiation or high-power laser driven radiative shock hydrodynamics in two-dimensional (2D) axis-symmetric geometries. The governing hydrodynamics equations are solved using a compatible unstructured Lagrangian method based on a control volume differencing (CVD) scheme. A second-order predictor-corrector (PC) integration scheme is used for the temporal discretization of the hydrodynamics equations. For the radiation energy transport, frequency averaged gray model is used in which the flux-limited diffusion (FLD) approximation is used to recover the free-streaming limit of the radiation propagation in optically thin regions. The proposed RHD model allows to have different temperatures for the electrons and ions. In addition to this, the electron and thermal radiation temperatures are assumed to be in non-equilibrium. Therefore, the thermal relaxation between the electrons and ions and the coupling between the radiation and matter energies are required to be computed self-consistently. For this, the coupled flux limited electron heat conduction and the non-equilibrium radiation diffusion equations are solved simultaneously by using an implicit, axis-symmetric, cell-centered, monotonic, nonlinear finite volume (NLFV) scheme. In this paper, we have described the details of the 2D, 3T, non-equilibrium RHD code developed along with a suite of validation test problems to demonstrate the accuracy and performance of the algorithms. We have also conducted a performance analysis with different linearity preserving interpolation schemes that are used for the evaluation of the nodal values in the NLFV scheme. Finally, in order to demonstrate full capability of the code implementation, we have presented the simulation of laser driven thin Aluminum (Al) foil acceleration. The simulation results are found to be in good agreement

  13. Ultrafast nonequilibrium ion and electron dynamics of a neon plasma produced by an ultra-intense x-ray pulse

    NASA Astrophysics Data System (ADS)

    Gao, Cheng; Li, Yongjun; Zeng, Jiaolong; Yuan, Jianmin

    2017-06-01

    Ultrafast nonequilibrium ion and electron dynamics of a neon plasma produced in the interaction with an ultra-intense x-ray pulse is investigated theoretically. Electron energy distribution function (EEDF) is obtained by solving Fokker-Planck equation, which is implemented self-consistently in a time-dependent rate equation in the framework of detailed-level-accounting approximation. Evolution dynamics of EEDF are presented at a variety of ion density in interaction with x-ray pulses of different laser intensities. Thermalization of free electrons is demonstrated after the x-ray pulses have turned off. The results are compared with two other simplified models, i.e., one is a relaxation model and the second uses the Maxwellian approach. Large discrepancies in the EEDF are found and the effects of detailed treatment of electron dynamics on population distributions are demonstrated and discussed.

  14. Ab initio study of molecule transport characteristics based on nonequilibrium Green's function theory

    NASA Astrophysics Data System (ADS)

    Jiang, F.; Zhou, Y. X.; Chen, H.; Note, R.; Mizuseki, H.; Kawazoe, Y.

    2005-10-01

    We use a self-consistent method to study phenyl dithiol transport from the first-principles calculations. The calculated current and differential conductance are supported by the famous experimental results [Reed , Science 278, 252 (1997)]. We investigate the coupling effects between the sulfur atom and the metal surface by adjusting their distance in a very small range, and find that the charge carriers responsible for the initial rise of the current can be changed from holes to electrons. We calculate the I-V behaviors of the naphthalene-dithiol and anthracene-dithiol dressed by the gold electrodes. The numerical results present the quantum behaviors that are in agreement with the recent experiments for the anthrylacetylene by Zareie [Nano Lett. 3, 139 (2003)].

  15. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

    DOE PAGES

    Bjorgaard, Josiah August; Velizhanin, Kirill A.; Tretiak, Sergei

    2016-04-15

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this paper, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Finally, molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibriummore » due to photoexcitation and emission.« less

  16. Plasmonic hot electron transport drives nano-localized chemistry

    PubMed Central

    Cortés, Emiliano; Xie, Wei; Cambiasso, Javier; Jermyn, Adam S.; Sundararaman, Ravishankar; Narang, Prineha; Schlücker, Sebastian; Maier, Stefan A.

    2017-01-01

    Nanoscale localization of electromagnetic fields near metallic nanostructures underpins the fundamentals and applications of plasmonics. The unavoidable energy loss from plasmon decay, initially seen as a detriment, has now expanded the scope of plasmonic applications to exploit the generated hot carriers. However, quantitative understanding of the spatial localization of these hot carriers, akin to electromagnetic near-field maps, has been elusive. Here we spatially map hot-electron-driven reduction chemistry with 15 nm resolution as a function of time and electromagnetic field polarization for different plasmonic nanostructures. We combine experiments employing a six-electron photo-recycling process that modify the terminal group of a self-assembled monolayer on plasmonic silver nanoantennas, with theoretical predictions from first-principles calculations of non-equilibrium hot-carrier transport in these systems. The resulting localization of reactive regions, determined by hot-carrier transport from high-field regions, paves the way for improving efficiency in hot-carrier extraction science and nanoscale regio-selective surface chemistry. PMID:28348402

  17. Plasmonic hot electron transport drives nano-localized chemistry

    NASA Astrophysics Data System (ADS)

    Cortés, Emiliano; Xie, Wei; Cambiasso, Javier; Jermyn, Adam S.; Sundararaman, Ravishankar; Narang, Prineha; Schlücker, Sebastian; Maier, Stefan A.

    2017-03-01

    Nanoscale localization of electromagnetic fields near metallic nanostructures underpins the fundamentals and applications of plasmonics. The unavoidable energy loss from plasmon decay, initially seen as a detriment, has now expanded the scope of plasmonic applications to exploit the generated hot carriers. However, quantitative understanding of the spatial localization of these hot carriers, akin to electromagnetic near-field maps, has been elusive. Here we spatially map hot-electron-driven reduction chemistry with 15 nm resolution as a function of time and electromagnetic field polarization for different plasmonic nanostructures. We combine experiments employing a six-electron photo-recycling process that modify the terminal group of a self-assembled monolayer on plasmonic silver nanoantennas, with theoretical predictions from first-principles calculations of non-equilibrium hot-carrier transport in these systems. The resulting localization of reactive regions, determined by hot-carrier transport from high-field regions, paves the way for improving efficiency in hot-carrier extraction science and nanoscale regio-selective surface chemistry.

  18. Plasmonic hot electron transport drives nano-localized chemistry.

    PubMed

    Cortés, Emiliano; Xie, Wei; Cambiasso, Javier; Jermyn, Adam S; Sundararaman, Ravishankar; Narang, Prineha; Schlücker, Sebastian; Maier, Stefan A

    2017-03-28

    Nanoscale localization of electromagnetic fields near metallic nanostructures underpins the fundamentals and applications of plasmonics. The unavoidable energy loss from plasmon decay, initially seen as a detriment, has now expanded the scope of plasmonic applications to exploit the generated hot carriers. However, quantitative understanding of the spatial localization of these hot carriers, akin to electromagnetic near-field maps, has been elusive. Here we spatially map hot-electron-driven reduction chemistry with 15 nm resolution as a function of time and electromagnetic field polarization for different plasmonic nanostructures. We combine experiments employing a six-electron photo-recycling process that modify the terminal group of a self-assembled monolayer on plasmonic silver nanoantennas, with theoretical predictions from first-principles calculations of non-equilibrium hot-carrier transport in these systems. The resulting localization of reactive regions, determined by hot-carrier transport from high-field regions, paves the way for improving efficiency in hot-carrier extraction science and nanoscale regio-selective surface chemistry.

  19. Kinetics of band bending and electron affinity at GaAs(001) surface with nonequilibrium cesium overlayers

    SciTech Connect

    Zhuravlev, A. G.; Savchenko, M. L.; Paulish, A. G.; Alperovich, V. L.; Scheibler, H. E.; Jaroshevich, A. S.

    2013-12-04

    The dosage dependences of surface band bending and effective electron affinity under cesium deposition on the Ga-rich GaAs(001) surface, along with the relaxation of these electronic properties after switching off the Cs source are experimentally studied by means of modified photoreflectance spectroscopy and photoemission quantum yield spectroscopy. At small Cs coverages, below half of a monolayer, additional features in the dosage dependence and subsequent downward relaxation of the photoemission current are determined by the variations of band bending. At coverages above half of a monolayer the upward relaxation of the photocurrent is caused supposedly by the decrease of the electron affinity due to restructuring in the nonequilibrium cesium overlayer.

  20. Real-space method for highly parallelizable electronic transport calculations

    NASA Astrophysics Data System (ADS)

    Feldman, Baruch; Seideman, Tamar; Hod, Oded; Kronik, Leeor

    2014-07-01

    We present a real-space method for first-principles nanoscale electronic transport calculations. We use the nonequilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also known as complex absorbing potentials, or CAPs) to represent the effects of the semi-infinite leads. In real space, the Kohn-Sham Hamiltonian matrix is highly sparse. As a result, the transport problem parallelizes naturally and can scale favorably with system size, enabling the computation of conductance in relatively large molecular junction models. Our use of ABCs circumvents the demanding task of explicitly calculating the leads' self-energies from surface Green's functions, and is expected to be more accurate than the use of the jellium approximation. In addition, we take advantage of the sparsity in real space to solve efficiently for the Green's function over the entire energy range relevant to low-bias transport. We illustrate the advantages of our method with calculations on several challenging test systems and find good agreement with reference calculation results.

  1. Density Functional Theory for Steady-State Nonequilibrium Molecular Junctions

    PubMed Central

    Liu, Shuanglong; Nurbawono, Argo; Zhang, Chun

    2015-01-01

    We present a density functional theory (DFT) for steady-state nonequilibrium quantum systems such as molecular junctions under a finite bias. Based on the steady-state nonequilibrium statistics that maps nonequilibrium to an effective equilibrium, we show that ground-state DFT (GS-DFT) is not applicable in this case and two densities, the total electron density and the density of current-carrying electrons, are needed to uniquely determine the properties of the corresponding nonequilibrium system. A self-consistent mean-field approach based on two densities is then derived. The theory is implemented into SIESTA computational package and applied to study nonequilibrium electronic/transport properties of a realistic carbon-nanotube (CNT)/Benzene junction. Results obtained from our steady-state DFT (SS-DFT) are compared with those of conventional GS-DFT based transport calculations. We show that SS-DFT yields energetically more stable nonequilibrium steady state, predicts significantly lower electric current, and is able to produce correct electronic structures in local equilibrium under a limiting case. PMID:26472080

  2. Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach

    NASA Astrophysics Data System (ADS)

    Xu, Dazhi; Cao, Jianshu

    2016-08-01

    The concept of polaron, emerged from condense matter physics, describes the dynamical interaction of moving particle with its surrounding bosonic modes. This concept has been developed into a useful method to treat open quantum systems with a complete range of system-bath coupling strength. Especially, the polaron transformation approach shows its validity in the intermediate coupling regime, in which the Redfield equation or Fermi's golden rule will fail. In the polaron frame, the equilibrium distribution carried out by perturbative expansion presents a deviation from the canonical distribution, which is beyond the usual weak coupling assumption in thermodynamics. A polaron transformed Redfield equation (PTRE) not only reproduces the dissipative quantum dynamics but also provides an accurate and efficient way to calculate the non-equilibrium steady states. Applications of the PTRE approach to problems such as exciton diffusion, heat transport and light-harvesting energy transfer are presented.

  3. Theoretical study of electronic transport properties of a graphene-silicene bilayer

    SciTech Connect

    Berdiyorov, G. R.; Bahlouli, H.; Peeters, F. M.

    2015-06-14

    Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable.

  4. Electron transport in a coaxial Hall discharge

    NASA Astrophysics Data System (ADS)

    Meezan, Nathan Benjamin

    Coaxial Hall discharges---also known as Hall thrusters, stationary plasma thrusters, and closed drift accelerators---are cross-field plasma sources under development for space propulsion applications. The Hall thruster is an electrostatic rocket that uses a magnetic field perpendicular to the thrust axis to shape the accelerating potential distribution. Electrons must cross magnetic field lines to sustain the discharge. The Hall discharge exhibits "anomalous" electron transport, meaning that the electron current through the device is higher than that predicted by simple calculations. This thesis explores two competing mechanisms of anomalous electron transport---fluctuation-induced transport and near-wall conductivity. A series of investigations, experimental and theoretical, are used to identify if plasma fluctuations and/or near-wall conductivity is responsible for anomalous electron transport in coaxial Hall discharges. Using classical equations as a framework for quantifying transport, experimental data from several plasma diagnostic techniques are used to demonstrate the presence of anomalous transport in the Hall discharge channel at several operating voltages. Electrostatic probe and optical emission experiments are used to measure the plasma oscillations inside the Hall discharge channel. The probe data are used with a statistical theory of turbulent transport to predict the transport coefficient based on the oscillation amplitude. The resulting transport coefficient shows remarkable agreement with the experimentally measured coefficient, strongly suggesting that plasma density oscillations are responsible for anomalous transport. To explore the effect of electron-wall collisions on the plasma, the Boltzmann equation is solved for the EEDF in the discharge channel. For the resultant EEDFs, which are depleted at high energy, the electron-wall collision frequencies and secondary electron yields are found to be too low to be significant to cross

  5. Effect of pore-water velocity on chemical nonequilibrium transport of Cd, Zn, and Pb in alluvial gravel columns.

    PubMed

    Pang, Liping; Close, Murray; Schneider, Daniela; Stanton, Greg

    2002-08-01

    This paper investigates the effects of pore-water velocity on chemical nonequilibrium during transport of Cd, Zn, and Pb through alluvial gravel columns. Three pore-water velocities ranging from 3 to 60 m/day were applied to triplicate columns for each metal. Model results for the symmetric breakthrough curves (BTCs) of tritium (3H2O) data suggest that physical nonequilibrium components were absent in the uniformly packed columns used in these studies. As a result, values of pore-water velocity and dispersion coefficient were estimated from fitting 3H2O BTCs to an equilibrium model. The BTCs of metals display long tailing, indicating presence of chemical nonequilibrium in the system, which was further supported by the decreased metal concentrations during flow interruption. The BTCs of the metals were analysed using a two-site model, and transport parameters were derived using the CXTFIT curve-fitting program. The model results indicate that the partitioning coefficient (beta), forward rate (k1), and backward rate (k2) are positively correlated with pore-water velocity (V); while the retardation factor (R), mass transfer coefficient ((omega), and ratio of k1/k2 are inversely correlated with V. There is no apparent relationship between the fraction of exchange sites at equilibrium (f) and V. The influence of Von k2 is much greater than on R, beta, omega, and k1. A one-order-of-magnitude change in V would cause a two-order-of-magnitude change in k2 while resulting in only a one order-of-magnitude change in R, beta, omega, and k1. The forward rates for the metals are found to be two to three orders-of-magnitude greater than the corresponding backward rate. However, the difference between the two rates reduces with increasing pore-water velocity. Model results also suggest that Cd and Zn behave similarly, while Pb is much more strongly sorbed. At input concentrations of about 4 mg/l and pore-water velocities of 3-60 m/day in the groundwater within alluvial gravel, this

  6. Electron Transport in Water Vapour

    NASA Astrophysics Data System (ADS)

    Kawaguchi, Satoru; Satoh, Kohki; Itoh, Hidenori

    2015-09-01

    Sets of electron collision cross sections for water vapour previously reported are examined by comparing calculated electron swarm parameters with measured parameters. Further, reliable cross section set of water vapour is estimated by the electron swarm method using Monte Carlo simulation to ensure the accuracy of the swarm parameter calculation. The values of an electron drift velocity, a longitudinal diffusion coefficient, and an effective ionisation coefficient calculated from Yousfi and Benabdessadok's set and those calculated from Itikawa and Mason's set do not necessarily agree with measured data. A new cross section set of water vapour, which consists of three kinds of rotational excitation, two kinds of vibrational excitation, three kinds of electron attachment, twenty-six kinds of electronic excitation, and six kinds of ionisation cross sections, and an elastic collision cross section, is estimated, and an anisotropic electron scattering for elastic and rotational excitation collision is considered. The swarm parameters calculated from the estimated cross section set is in good agreement with measured data in a wide range of reduced electric field.

  7. Electron transport through a linear tri-quantum-dot molecule Aharonov-Bohm interference

    NASA Astrophysics Data System (ADS)

    Bai, Jiyuan; He, Zelong; Li, Li; Ye, Shujiang; Sun, Weimin

    2017-09-01

    Using the non-equilibrium Keldysh Green's function technique, electron transport properties through a two-terminal linear tri-quantum-dot molecule Aharonov-Bohm (A-B) interference are investigated. The conductance as a function of electron energy is numerically calculated. The influence of magnetic flux and interdot coupling strength on the conductance is researched. Fano resonances emerge in the conductance spectrum, and two bound states in the continuum form simultaneously when the interdot couplings take appropriate values. A conductance dip is observed and evolves into an antiresonance band with increasing magnetic flux. The system can be designed as a quantum switch by adjusting the intramolecular couplings.

  8. Nonlinear thermoelectric transport in single-molecule junctions: the effect of electron-phonon interactions

    NASA Astrophysics Data System (ADS)

    Zimbovskaya, Natalya A.

    2016-07-01

    In this paper, we theoretically analyze steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. The thermally induced charge current in the system is explored using a nonequilibrium Green function formalism. We study the combined effects of Coulomb interactions between charge carriers on the bridge and electron-phonon interactions on the thermocurrent beyond the linear response regime. It is shown that electron-vibron interactions may significantly affect both the magnitude and the direction of the thermocurrent, and vibrational signatures may appear.

  9. Particle Transport in Pure Electron Plasmas.

    NASA Astrophysics Data System (ADS)

    Kriesel, J. M.; Driscoll, C. F.

    1998-10-01

    At UCSD we confine pure-electron plasmas in Penning-Malmberg traps, which consist of cylindrical electrodes in an axial magnetic field (B ~ 100G). The trap is under ultra-high vacuum (10-10 Torr) so that transport due to electron-neutral collisions is negligible. Instead, cross-field particle transport is due to electron-electron collsions or from interactions with external fields. A plasma in one of our traps is roughly cylindrical in shape and rotates about its own axis due to the E x B drift from the space-charge field. Electron-electron collisions bring the plasma to a thermal equilibrium state of rigid rotation and uniform temperature. We find that the transport is driven by shears in the rotation velocity, and measure a coefficient of viscosity which is as much as 10,000 times larger than classical theory. This transport is driven by long-range ``E × B drift Coulomb collisions'' with impact parameters on the order of a Debye length rather than a cyclotron radius, as in classical theory. In our plasmas λD >> r_c, and O'Neil and Dubin have developed theories(Daniel H.E. Dubin, Phys. Plasmas 5), 1688 (1998) of transport in this regime. In addition to this work, I will also present measurements on the transport due to externally applied fields. The scalings provide insight into the overall confinement properties of our traps.

  10. Ab initio study of electron transport in dry poly(G)-poly(C) A -DNA strands

    NASA Astrophysics Data System (ADS)

    Pemmaraju, C. D.; Rungger, I.; Chen, X.; Rocha, A. R.; Sanvito, S.

    2010-09-01

    The bias-dependent transport properties of short poly(G)-poly(C) A -DNA strands attached to Au electrodes are investigated with first-principles electronic-transport methods. By using the nonequilibrium Green’s function approach combined with self-interaction-corrected density-functional theory, we calculate the fully self-consistent coherent I-V curve of various double-strand polymeric DNA fragments. We show that electronic wave-function localization, induced either by the native electrical dipole and/or by the electrostatic disorder originating from the first few water solvation layers, drastically suppresses the magnitude of the elastic conductance of A -DNA oligonucleotides. We then argue that electron transport through DNA is the result of sequence-specific short-range tunneling across a few bases combined with general diffusive/inelastic processes.

  11. The Moving Lines on Electron Spectra as Charge Reflexes on Non-equilibrium States of Nanostructured Surfaces.

    PubMed

    Mishchuk, Oleg A

    2016-12-01

    The experimental results present the phenomenon of moving lines on electron spectra which are linked spatially and in time with the localization and durability of the processes of new surface producing in folds and grain boundaries. This effect was also realized for a thin-layer composite "organic on metal films on dielectric substrate" in modeling non-equilibrium conditions which are created by the intensive electron beam pulse impact. It was found that the nature of the inceptive adsorption layer, in addition to the metal film, determines the initial positions of moving lines on the spectra. The main accents in these investigations were in observations of appearance of the moving lines, dynamics of their displacements on the spectra, final stages when these lines vanished, and finding the general regularities between the spontaneous and induced events.

  12. The Moving Lines on Electron Spectra as Charge Reflexes on Non-equilibrium States of Nanostructured Surfaces

    NASA Astrophysics Data System (ADS)

    Mishchuk, Oleg A.

    2016-04-01

    The experimental results present the phenomenon of moving lines on electron spectra which are linked spatially and in time with the localization and durability of the processes of new surface producing in folds and grain boundaries. This effect was also realized for a thin-layer composite "organic on metal films on dielectric substrate" in modeling non-equilibrium conditions which are created by the intensive electron beam pulse impact. It was found that the nature of the inceptive adsorption layer, in addition to the metal film, determines the initial positions of moving lines on the spectra. The main accents in these investigations were in observations of appearance of the moving lines, dynamics of their displacements on the spectra, final stages when these lines vanished, and finding the general regularities between the spontaneous and induced events.

  13. Heat Transfer and Fluid Transport of Supercritical CO2 in Enhanced Geothermal System with Local Thermal Non-equilibrium Model

    SciTech Connect

    Zhang, Le; Luo, Feng; Xu, Ruina; Jiang, Peixue; Liu, Huihai

    2014-12-31

    The heat transfer and fluid transport of supercritical CO2 in enhanced geothermal system (EGS) is studied numerically with local thermal non-equilibrium model, which accounts for the temperature difference between solid matrix and fluid components in porous media and uses two energy equations to describe heat transfer in the solid matrix and in the fluid, respectively. As compared with the previous results of our research group, the effect of local thermal non-equilibrium mainly depends on the volumetric heat transfer coefficient ah, which has a significant effect on the production temperature at reservoir outlet and thermal breakthrough time. The uniformity of volumetric heat transfer coefficient ah has little influence on the thermal breakthrough time, but the temperature difference become more obvious with time after thermal breakthrough with this simulation model. The thermal breakthrough time reduces and the effect of local thermal non-equilibrium becomes significant with decreasing ah.

  14. Communication: Electronic and transport properties of molecular junctions under a finite bias: A dual mean field approach

    SciTech Connect

    Liu, Shuanglong; Feng, Yuan Ping; Zhang, Chun

    2013-11-21

    We show that when a molecular junction is under an external bias, its properties cannot be uniquely determined by the total electron density in the same manner as the density functional theory for ground state properties. In order to correctly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach. The key idea is that the total electron density together with the density of current-carrying electrons are sufficient to determine the properties of the system. Two mean fields, one for current-carrying electrons and the other one for equilibrium electrons can then be derived. Calculations for a graphene nanoribbon junction show that compared with the commonly used ab initio transport theory, the DMF approach could significantly reduce the electric current at low biases due to the non-equilibrium corrections to the mean field potential in the scattering region.

  15. Electron distribution functions and transport in laser-produced hot spots

    NASA Astrophysics Data System (ADS)

    Rozmus, Wojciech; Batishchev, Oleg; Brantov, A. V.; Bychenkov, V. Yu.; Capjack, C. E.; Sydora, R.

    2002-11-01

    The geometry of a laser hot spot is fundamental to the randomized laser beams and several single beam interaction experiments. Localized inverse Bremsstrahlung (IB) heating of the plasma and heat transport away from a hot spot produce nonequilibrium electron distribution functions (EDF) [1,2]. We have performed series of Fokker-Planck (FP) simulations and analytical studies to characterize EDF for a wide range of laser intensities and hot spot sizes. The FP code includes variations on the fast time scale of electromagnetic wave oscillations, self-consistent ambipolar electric field, nonlinear electron-electron and electron-ion collisions. Plasma inhomogeneity is described in one spatial dimension. Nonequilibrium EDF evolve due to competing effects of IB heating which flattens the bulk of the EDF, electron-electron collisions which drive the system towards equilibrium and nonlocal spatial transport which enhances high energy tails in the EDF. We have investigated anisotropy of EDF and threshold conditions for the excitation of return current ion wave instability. [1] S. Brunner and E. Valeo, Phys. Plasmas 9, 923 (2002). [2] O. V. Batishchev, et al. Phys. Plasmas 9, 2302 (2002).

  16. Transport experiments with Dirac electrons

    NASA Astrophysics Data System (ADS)

    Checkelsky, Joseph George

    This thesis presents transport experiments performed on solid state systems in which the behavior of the charge carriers can be described by the Dirac equation. Unlike the massive carriers in a typical material, in these systems the carriers behave like massless fermions with a photon-like dispersion predicted to greatly modify their spin and charge transport properties. The first system studied is graphene, a crystalline monolayer of carbon arranged in a hexagonal lattice. The band structure calculated from the hexagonal lattice has the form of the massless Dirac Hamiltonian. At the charge neutral Dirac point, we find that application of a magnetic field drives a transition to an insulating state. We also study the thermoelectric properties of graphene and find that the states near the Dirac point have a unique response compared to those at higher charge density. The second system is the 3D topological insulator Bi2Se3, where a Dirac-like dispersion for states on the 2D surface of the insulating 3D crystal arises as a result of the topology of the 3D bands and time reversal symmetry. To access the transport properties of the 2D states, we suppress the remnant bulk conduction channel by chemical doping and electrostatic gating. In bulk crystals we find strong quantum corrections to transport at low temperature when the bulk conduction channel is maximally suppressed. In microscopic crystals we are able better to isolate the surface conduction channel properties. We identify in-gap conducting states that have relatively high mobility compared to the bulk and exhibit weak anti-localization, consistent with predictions for protected 2D surface states with strong spin-orbit coupling.

  17. The Electron Transport Chain: An Interactive Simulation

    ERIC Educational Resources Information Center

    Romero, Chris; Choun, James

    2014-01-01

    This activity provides students an interactive demonstration of the electron transport chain and chemiosmosis during aerobic respiration. Students use simple, everyday objects as hydrogen ions and electrons and play the roles of the various proteins embedded in the inner mitochondrial membrane to show how this specific process in cellular…

  18. The Electron Transport Chain: An Interactive Simulation

    ERIC Educational Resources Information Center

    Romero, Chris; Choun, James

    2014-01-01

    This activity provides students an interactive demonstration of the electron transport chain and chemiosmosis during aerobic respiration. Students use simple, everyday objects as hydrogen ions and electrons and play the roles of the various proteins embedded in the inner mitochondrial membrane to show how this specific process in cellular…

  19. Non-equilibrium molecular simulations of simple fluid transport at fluid-solid interfaces and fluidic behaviors at nanoscale

    NASA Astrophysics Data System (ADS)

    Yong, Xin

    Nano fluidics has shown promising potential for applications that could significantly impact our daily life, such as energy harvest, lab on a chip, desalination, etc. Current techniques to realize nano fluidic ideas are still very limited due to manufacturing technology. Although sub-micron fabrication techniques are undergoing rapid development recently, scientists and engineers are still not able to access actual nanometric systems. This reason prompts the development of computational tools to reveal physical principles underlying nano fluidic phenomena. Among various numerical approaches ranging from macroscopic to microscopic, molecular dynamics stands out because of its ability to faithfully model both equilibrium and non-equilibrium nanosystems by involving an appropriate amount of molecular details. The results from molecular dynamics simulations could elucidate essential physics and benefit designs of practical nano fluidic systems. This thesis attempts to provide the theoretical foundation for modeling nano fluidic systems, by investigating nanoscale fluid behaviors and nanoscale fluid-solid interfacial physics and transport for simple fluids via molecular dynamics simulations. Boundary-driven-shear, homogeneous-shear and reverse non-equilibrium molecular dynamics methods are implemented to generate non-equilibrium systems. The fundamental fluid behaviors such as velocity profile, temperature distribution and rheological material functions under steady planar shear are explored comprehensively by each method corresponding to different perspectives. The influences of nanoscale confinement are analyzed from the comparison among these methods. The advantages and disadvantages of each method are clarified, which provide guidance to conduct appropriate molecular dynamics simulations for nano fluidics. Further studies on the intrinsic slip of smooth solid surfaces is realized by the boundary-driven-shear method. Inspired by previous hypothesis of momentum

  20. Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors

    SciTech Connect

    Lü, Jing-Tao; Zhou, Hangbo; Jiang, Jin-Wu; Wang, Jian-Sheng

    2015-05-15

    The topic of this review is the effects of electron-phonon interaction (EPI) on the transport properties of molecular nano-conductors. A nano-conductor connects to two electron leads and two phonon leads, possibly at different temperatures or chemical potentials. The EPI appears only in the nano-conductor. We focus on its effects on charge and energy transport. We introduce three approaches. For weak EPI, we use the nonequilibrium Green’s function method to treat it perturbatively. We derive the expressions for the charge and heat currents. For weak system-lead couplings, we use the quantum master equation approach. In both cases, we use a simple single level model to study the effects of EPI on the system’s thermoelectric transport properties. It is also interesting to look at the effect of currents on the dynamics of the phonon system. For this, we derive a semi-classical generalized Langevin equation to describe the nano-conductor’s atomic dynamics, taking the nonequilibrium electron system, as well as the rest of the atomic degrees of freedom as effective baths. We show simple applications of this approach to the problem of energy transfer between electrons and phonons.

  1. Electron transport through single carbon nanotubes

    SciTech Connect

    Schenkel, Thomas; Chai, G.; Heinrich, H.; Chow, L.; Schenkel, T.

    2007-08-01

    We report on the transport of energetic electrons through single, well aligned multi-wall carbon nanotubes (CNT). Embedding of CNTs in a protective carbon fiber coating enables the application of focused ion beam based sample preparation techniques for the non-destructive isolation and alignment of individual tubes. Aligned tubes with lengths of 0.7 to 3 mu m allow transport of 300 keV electrons in a transmission electron microscope through their hollow cores at zero degree incident angles and for a misalignment of up to 1 degree.

  2. Multidimensional Deterministic Electron Transport Calculations

    DTIC Science & Technology

    1992-05-01

    inlllnlnilinlmmm nMI MII n~lA - Is - -The SMART scattering matrix is not tied to a particular angular flux distribution . -There is considerable numerical...Both expressions are derived by performing an uncollided electron balance over the i’th path length cell. The uncollided flux is then distributed to the...OIS1UTInOIAVALAIT Y STAIEMENT LDIOSTRIUTION CODE Approved for public release; distribution unlimited. 13. A8STRACTO"d noww Fast and accurate techniques for

  3. Nanoscale heat transport via electrons and phonons by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Lin, Keng-Hua

    Nanoscale heat transport has become a crucial research topic due to the growing importance of nanotechnology for manufacturing, energy conversion, medicine and electronics. Thermal transport properties at the nanoscale are distinct from the macroscopic ones since the sizes of nanoscale features, such as free surfaces and interfaces, are comparable to the wavelengths and mean free paths of the heat carriers (electrons and phonons), and lead to changes in thermal transport properties. Therefore, understanding how the nanoscale features and energy exchange between the heat carriers affect thermal transport characteristics are the goals of this research. Molecular dynamics (MD) is applied in this research to understand the details of nanoscale heat transport. The advantage of MD is that the size effect, anharmonicity, atomistic structure, and non-equilibrium behavior of the system can all be captured since the dynamics of atoms are described explicitly in MD. However, MD neglects the thermal role of electrons and therefore it is unable to describe heat transport in metal or metal-semiconductor systems accurately. To address this limitation of MD, we develop a method to simulate electronic heat transport by implementing electronic degrees of freedom to MD. In this research, nanoscale heat transport in semiconductor, metal, and metal-semiconductor systems is studied. Size effects on phonon thermal transport in SiGe superlattice thin films and nanowires are studied by MD. We find that, opposite to the macroscopic trend, superlattice thin films can achieve lower thermal conductivity than nanowires at small scales due to the change of phonon nature caused by adjusting the superlattice periodic length and specimen length. Effects of size and electron-phonon coupling rate on thermal conductivity and thermal interface resistivity in Al and model metal-semiconductor systems are studied by MD with electronic degrees of freedom. The results show that increasing the specimen

  4. Electron transport in real time from first-principles

    NASA Astrophysics Data System (ADS)

    Morzan, Uriel N.; Ramírez, Francisco F.; González Lebrero, Mariano C.; Scherlis, Damián A.

    2017-01-01

    While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory (DFT), in recent years a few time-dependent approaches to transport have started to emerge. Among these, the driven Liouville-von Neumann equation [C. G. Sánchez et al., J. Chem. Phys. 124, 214708 (2006)] is a simple and appealing route relying on a tunable rate parameter, which has been explored in the context of semi-empirical methods. In the present study, we adapt this formulation to a density functional theory framework and analyze its performance. In particular, it is implemented in an efficient all-electron DFT code with Gaussian basis functions, suitable for quantum-dynamics simulations of large molecular systems. At variance with the case of the tight-binding calculations reported in the literature, we find that now the initial perturbation to drive the system out of equilibrium plays a fundamental role in the stability of the electron dynamics. The equation of motion used in previous tight-binding implementations with massive electrodes has to be modified to produce a stable and unidirectional current during time propagation in time-dependent DFT simulations using much smaller leads. Moreover, we propose a procedure to get rid of the dependence of the current-voltage curves on the rate parameter. This method is employed to obtain the current-voltage characteristic of saturated and unsaturated hydrocarbons of different lengths, with very promising prospects.

  5. Electron transport in real time from first-principles.

    PubMed

    Morzan, Uriel N; Ramírez, Francisco F; González Lebrero, Mariano C; Scherlis, Damián A

    2017-01-28

    While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory (DFT), in recent years a few time-dependent approaches to transport have started to emerge. Among these, the driven Liouville-von Neumann equation [C. G. Sánchez et al., J. Chem. Phys. 124, 214708 (2006)] is a simple and appealing route relying on a tunable rate parameter, which has been explored in the context of semi-empirical methods. In the present study, we adapt this formulation to a density functional theory framework and analyze its performance. In particular, it is implemented in an efficient all-electron DFT code with Gaussian basis functions, suitable for quantum-dynamics simulations of large molecular systems. At variance with the case of the tight-binding calculations reported in the literature, we find that now the initial perturbation to drive the system out of equilibrium plays a fundamental role in the stability of the electron dynamics. The equation of motion used in previous tight-binding implementations with massive electrodes has to be modified to produce a stable and unidirectional current during time propagation in time-dependent DFT simulations using much smaller leads. Moreover, we propose a procedure to get rid of the dependence of the current-voltage curves on the rate parameter. This method is employed to obtain the current-voltage characteristic of saturated and unsaturated hydrocarbons of different lengths, with very promising prospects.

  6. Wind tunnel measurements of scale-by-scale energy transfer, dissipation, advection and production/transport in equilibrium and nonequilibrium decaying turbulence

    NASA Astrophysics Data System (ADS)

    Valente, Pedro; Vassilicos, Christos

    2012-11-01

    The cornerstone assumption that Cɛ ≡ ɛL /u3 ~ constant was found to breakdown in certain nonequilibrium regions of decaying grid-generated turbulence with wide power-law near -5/3 spectra where the behaviour of Cɛ is, instead, very close to Cɛ ~ ReL- 1 (Valente & Vassilicos, 2012 [Phys. Rev. Lett. 108, 214503]). We investigate nonequilibrium turbulence by measuring with two cross wire anemometers the downstream evolution of the scale-by-scale energy transfer, dissipation, advection, production and transport in the lee of a square-mesh grid and compare with a region of equilibrium turbulence. For the nonequilibrium case it is shown that the production and transport terms are negligible for scales smaller than about a third of L. For both cases it is shown that the peak of the scale-by-scale energy transfer scales as u3 / L which is the expected behaviour for equilibrium turbulence. However, for the nonequilibrium case this implies an imbalance between the energy transfer to the small scales and the dissipation. This imbalance is reflected on the small-scale advection which becomes larger in proportion to the maximum energy transfer as the turbulence decays whereas it stays proportionally constant in the equilibrium case. P. V. acknowledges the financial support from Fundação para a Ciência e a Tecnologia (SFRH/BD/61223/2009, cofinanced by POPH/FSE).

  7. Modulation of the electron transport properties in graphene nanoribbons doped with BN chains

    SciTech Connect

    Liu, Wu; Zhang, Kaiwang Zhong, JianXin; Wang, Ru-Zhi; Liu, Li-Min

    2014-06-15

    Using density-functional theory and the non-equilibrium Green's function method, the electron transport properties of zigzag graphene nanoribbons (ZGNRs) doped with BN chains are studied by systematically calculating the energy band structure, density of states and the transmission spectra for the systems. The BN chains destroyed the electronic transport properties of the ZGNRs, and an energy gap appeared for the ZGNRs, and displayed variations from a metal to a wide-gap semiconductor. With an increase in the number of BN chains, the band gap increased gradually in the band structure and the transmission coefficient decreased near the Fermi surface. Additionally, the doping position had a significant effect on the electronic properties of the ZGNRs.

  8. Reverse Non-Equilibrium Molecular Dynamics Demonstrate That Surface Passivation Controls Thermal Transport at Semiconductor-Solvent Interfaces.

    PubMed

    Hannah, Daniel C; Gezelter, J Daniel; Schaller, Richard D; Schatz, George C

    2015-06-23

    We examine the role played by surface structure and passivation in thermal transport at semiconductor/organic interfaces. Such interfaces dominate thermal transport in semiconductor nanomaterials owing to material dimensions much smaller than the bulk phonon mean free path. Utilizing reverse nonequilibrium molecular dynamics simulations, we calculate the interfacial thermal conductance (G) between a hexane solvent and chemically passivated wurtzite CdSe surfaces. In particular, we examine the dependence of G on the CdSe slab thickness, the particular exposed crystal facet, and the extent of surface passivation. Our results indicate a nonmonotonic dependence of G on ligand-grafting density, with interfaces generally exhibiting higher thermal conductance for increasing surface coverage up to ∼0.08 ligands/Å(2) (75-100% of a monolayer, depending on the particular exposed facet) and decreasing for still higher coverages. By analyzing orientational ordering and solvent penetration into the ligand layer, we show that a balance of competing effects is responsible for this nonmonotonic dependence. Although the various unpassivated CdSe surfaces exhibit similar G values, the crystal structure of an exposed facet nevertheless plays an important role in determining the interfacial thermal conductance of passivated surfaces, as the density of binding sites on a surface determines the ligand-grafting densities that may ultimately be achieved. We demonstrate that surface passivation can increase G relative to a bare surface by roughly 1 order of magnitude and that, for a given extent of passivation, thermal conductance can vary by up to a factor of ∼2 between different surfaces, suggesting that appropriately tailored nanostructures may direct heat flow in an anisotropic fashion for interface-limited thermal transport.

  9. Quasiclassical theory of charge transport in disordered interacting electron systems

    NASA Astrophysics Data System (ADS)

    Schwab, P.; Raimondi, R.

    2003-10-01

    We consider the corrections to the Boltzmann theory of electrical transport arising from the Coulomb interaction in disordered conductors. In this article the theory is formulated in terms of quasiclassical Green's functions. We demonstrate that the formalism is equivalent to the conventional diagrammatic technique by deriving the well-known Altshuler-Aronov corrections to the conductivity. Compared to the conventional approach, the quasiclassical theory has the advantage of being closer to the Boltzmann theory, and also allows description of interaction effects in the transport across interfaces, as well as non-equilibrium phenomena in the same theoretical framework. As an example, by applying the Zaitsev boundary conditions which were originally developed for superconductors, we obtain the P(E)-theory of the Coulomb blockade in tunnel junctions. Furthermore we summarize recent results obtained for the non-equilibrium transport in thin films, wires and fully coherent conductors.

  10. Nonequilibrium description of de novo biogenesis and transport through Golgi-like cisternae.

    PubMed

    Sachdeva, Himani; Barma, Mustansir; Rao, Madan

    2016-12-19

    A central issue in cell biology is the physico-chemical basis of organelle biogenesis in intracellular trafficking pathways, its most impressive manifestation being the biogenesis of Golgi cisternae. At a basic level, such morphologically and chemically distinct compartments should arise from an interplay between the molecular transport and chemical maturation. Here, we formulate analytically tractable, minimalist models, that incorporate this interplay between transport and chemical progression in physical space, and explore the conditions for de novo biogenesis of distinct cisternae. We propose new quantitative measures that can discriminate between the various models of transport in a qualitative manner-this includes measures of the dynamics in steady state and the dynamical response to perturbations of the kind amenable to live-cell imaging.

  11. Nonequilibrium description of de novo biogenesis and transport through Golgi-like cisternae

    PubMed Central

    Sachdeva, Himani; Barma, Mustansir; Rao, Madan

    2016-01-01

    A central issue in cell biology is the physico-chemical basis of organelle biogenesis in intracellular trafficking pathways, its most impressive manifestation being the biogenesis of Golgi cisternae. At a basic level, such morphologically and chemically distinct compartments should arise from an interplay between the molecular transport and chemical maturation. Here, we formulate analytically tractable, minimalist models, that incorporate this interplay between transport and chemical progression in physical space, and explore the conditions for de novo biogenesis of distinct cisternae. We propose new quantitative measures that can discriminate between the various models of transport in a qualitative manner–this includes measures of the dynamics in steady state and the dynamical response to perturbations of the kind amenable to live-cell imaging. PMID:27991496

  12. Nonequilibrium description of de novo biogenesis and transport through Golgi-like cisternae

    NASA Astrophysics Data System (ADS)

    Sachdeva, Himani; Barma, Mustansir; Rao, Madan

    2016-12-01

    A central issue in cell biology is the physico-chemical basis of organelle biogenesis in intracellular trafficking pathways, its most impressive manifestation being the biogenesis of Golgi cisternae. At a basic level, such morphologically and chemically distinct compartments should arise from an interplay between the molecular transport and chemical maturation. Here, we formulate analytically tractable, minimalist models, that incorporate this interplay between transport and chemical progression in physical space, and explore the conditions for de novo biogenesis of distinct cisternae. We propose new quantitative measures that can discriminate between the various models of transport in a qualitative manner–this includes measures of the dynamics in steady state and the dynamical response to perturbations of the kind amenable to live-cell imaging.

  13. The role of transport processes of nonequilibrium charge carriers in radiative properties of arrays of InAs/GaAs quantum dots

    SciTech Connect

    Shkolnik, A. S. Savelyev, A. V.; Karachinsky, L. Ya.; Gordeev, N. Yu.; Seisyan, R. P.; Zegrya, G. G.; Pellegrini, S.; Buller, G. S.; Evtikhiev, V. P.

    2008-03-15

    The results of time-resolved photoluminescence studies of heterostructures containing monolayer arrays of InAs/GaAs quantum dots are presented. A two-component time dependence of intensity of photoluminescence from the ground state of quantum dots, with characteristic times of the slow component up to hundreds of nanoseconds and those of rapid one several nanoseconds, is studied. It is shown that the slow component is determined by the transport of nonequilibrium charge carriers between the quantum dots. At low temperatures, the time of the slow component is determined by tunneling, and at high temperatures by thermal escape of nonequilibrium charge carriers. The ratio of the contributions of tunneling and thermal escape is determined by the degree of isolation of quantum dots. A theoretical model is constructed that describes the effect of the dynamics of carrier transport on the emergence and decay of the slow component of photoluminescence.

  14. Effects of the Bridging Bond on Electronic Transport in a D-B-A Device

    NASA Astrophysics Data System (ADS)

    Li, Ming-Jun; Long, Meng-Qiu; Xu, Hui

    2013-08-01

    By using density functional theory combined with a nonequilibrium Green's functions approach, the electronic transport properties of different bridges connecting benzene-based heterojunction molecular devices are investigated. We focus on the effects of the bridging bond polarity and its bond length. Our results show that the polar bond plays a significant role in determining the overall conductance of the molecular devices. The effects of a current plateau and the negative differential resistance can be observed. These simulation results suggest that the proposed models may be helpful for designing practical molecular devices.

  15. Electron transport property of cobalt-centered porphyrin-armchair graphene nanoribbon (AGNR) junction

    SciTech Connect

    Mondal, Rajkumar; Sarkar, Utpal

    2015-06-24

    We have investigated the electron transport properties of Cobalt-centered (Co-centered) porphyrin molecule using the density functional theory and non-equilibrium greens function method. Here we have reported transmission coefficient as well as current voltage characteristics of Co-centered porphyrine molecule connected between armchair graphene nanoribbons. It has been found that at low bias region i.e., 0 V to 0.3 V it does not contribute any current. Gradual increase of bias voltage results different order of magnitude of current in different bias region.

  16. Electronic transport properties of tetracyclopentadienyl modified with C and Si atoms

    NASA Astrophysics Data System (ADS)

    Yang, Li-Hua; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang

    2015-09-01

    The electronic transport characteristics for three tetracyclopentadienyl systems with C and Si atoms have been investigated on the basis of density-functional theory and non-equilibrium Green's function. Ohmic conductance, current-voltage curves, and differential conductance are obtained and analyzed. Switch and negative differential resistance behavior is observed in these systems. The novel characteristics of these systems are attributed to the highest occupied molecular orbital and lowest unoccupied molecular orbital and to the change in transmission spectra within the bias range.

  17. Crossed contributions to electron and heavy-particle transport fluxes for magnetized plasmas in the continuum regime

    NASA Astrophysics Data System (ADS)

    Scoggins, James B.; Knisely, Carleton P.; Magin, Thierry E.

    2016-11-01

    We propose a unified fluid model for multicomponent plasmas in thermal nonequilibrium accounting for the influence of the electromagnetic field. In a previous work, this model was derived from kinetic theory based on a generalized Chapman-Enskog perturbative solution of the Boltzmann equation, scaled using the ratio of electron to heavy-particle masses. Anisotropic transport properties were derived in terms of bracket integrals. In this work, explicit expressions for asymptotic solutions of the transport properties are derived using a spectral Galerkin projection supplied with Laguerre-Sonine polynomial basis functions, and we analyze the crossed contributions to electron and heavy particle mass and energy fluxes, known as the Kolesnikov effect.

  18. A review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    NASA Technical Reports Server (NTRS)

    Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.

    1989-01-01

    Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.

  19. Defect engineering of the electronic transport through cuprous oxide interlayers

    NASA Astrophysics Data System (ADS)

    Fadlallah, Mohamed M.; Eckern, Ulrich; Schwingenschlögl, Udo

    2016-06-01

    The electronic transport through Au–(Cu2O)n–Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.

  20. Defect engineering of the electronic transport through cuprous oxide interlayers

    PubMed Central

    Fadlallah, Mohamed M.; Eckern, Ulrich; Schwingenschlögl, Udo

    2016-01-01

    The electronic transport through Au–(Cu2O)n–Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work. PMID:27256905

  1. Comparative investigation of electronic transport across three-dimensional nanojunctions

    NASA Astrophysics Data System (ADS)

    Wang, Yun-Peng; Zhang, X.-G.; Fry, J. N.; Cheng, Hai-Ping

    2017-02-01

    We show the thickness-dependent transition from metallic conduction to tunneling in three-dimensional (3D) Ag/Si/Ag nanojunctions through layer-by-layer electronic structure and quantum transport calculations. The transmission coefficients are calculated quantum mechanically within the framework of density functional theory in conjunction with nonequilibrium Green's function techniques. Thin junctions show nearly metallic character with no energy gap opening in Si layers due to the metal-induced interface states, and the transmission is independent of the stacking order of Si layers. An energy gap reemerges for Si layers deeply buried within thick junction, and the decay rate of transmission in this insulating region depends on the stacking order. Complex band analysis indicates that the decay of transmission is not determined by a single exponential constant but also depends on the available number of evanescent states. Calculating the electric resistance from the transmission coefficient requires a 3D generalization of the Landauer formula, which is not unique. We examine two approaches, the Landauer-Büttiker formula, with and without subtraction of the Sharvin resistance, and a semiclassical Boltzmann equation with boundary conditions defined by the transmission coefficients at the junction. We identify an empirical upper limit of ˜0.05 per channel in the transmission coefficient, below which the Landauer-Büttiker formula without the Sharvin resistance correction remains a good approximation. In the high transmission limit, the Landauer-Büttiker formula with Sharvin correction and the semiclassical Boltzmann method reach fair agreement.

  2. Investigation into Improving Predictions of Channel Morphology: Scale Invariance Conditions of the One-Dimension Non-Equilibrium Bedload Transport Process

    NASA Astrophysics Data System (ADS)

    Carr, K. J.; Ercan, A.; Kavvas, M. L.

    2016-12-01

    While bedload is commonly accepted as contributing only 5 to 10% of the total sediment load in a stream, it is pivotal in describing channel morphology. Because bedload (rolling, sliding and saltating particles) often dominates bed-material load (the portion of the sediment load that interacts with the bed) accurate representations of bedload are central to understanding and predicting changes in channel shape and direction. Channel morphology can be effected by a variety of anthropogenic factors, some of which are acute and planned (hydraulic structures, diversions, restoration efforts). Physical scale modeling of proposed changes could serve to predict morphological consequences, and could compliment numerical modeling of the same, if scale errors are reduced. It is proposed that scale errors could be reduced through identification of the conditions under which non-equilibrium bedload sediment transport is self-similar and scale invariant. These conditions are investigated through application of the one-parameter Lie group of point scaling transformations to the one-dimensional non-equilibrium bedload transport process. Self-similarity conditions imposed due to initial and boundary conditions are also examined. The proposed scaling approach identifies the self-similarity conditions due to the initial and boundary conditions of the corresponding initial and boundary value problem, along with those due to the governing equations, thus expanding scaling of transport to unsteady non-equilibrium conditions.

  3. Modeling the Charge Transport in Graphene Nano Ribbon Interfaces for Nano Scale Electronic Devices

    NASA Astrophysics Data System (ADS)

    Kumar, Ravinder; Engles, Derick

    2015-05-01

    In this research work we have modeled, simulated and compared the electronic charge transport for Metal-Semiconductor-Metal interfaces of Graphene Nano Ribbons (GNR) with different geometries using First-Principle calculations and Non-Equilibrium Green's Function (NEGF) method. We modeled junctions of Armchair GNR strip sandwiched between two Zigzag strips with (Z-A-Z) and Zigzag GNR strip sandwiched between two Armchair strips with (A-Z-A) using semi-empirical Extended Huckle Theory (EHT) within the framework of Non-Equilibrium Green Function (NEGF). I-V characteristics of the interfaces were visualized for various transport parameters. The distinct changes in conductance and I-V curves reported as the Width across layers, Channel length (Central part) was varied at different bias voltages from -1V to 1 V with steps of 0.25 V. From the simulated results we observed that the conductance through A-Z-A graphene junction is in the range of 10-13 Siemens whereas the conductance through Z-A-Z graphene junction is in the range of 10-5 Siemens. These suggested conductance controlled mechanisms for the charge transport in the graphene interfaces with different geometries is important for the design of graphene based nano scale electronic devices like Graphene FETs, Sensors.

  4. Dynamic sorption of ammonium by sandy soil in fixed bed columns: Evaluation of equilibrium and non-equilibrium transport processes.

    PubMed

    Jellali, S; Diamantopoulos, E; Kallali, H; Bennaceur, S; Anane, M; Jedidi, N

    2010-01-01

    The release of excess nitrogen-containing compounds into groundwater is a major concern in aquifer recharge by the Soil Aquifer Treatment (SAT) process. Ammonium (NH(4)(+)) is one of the most nocive and common nitrogen compounds in wastewaters. In order to assess the risk of wastewater use for aquifer recharge, NH(4)(+)adsorption onto Souhil wadi soil sampled from the SAT pilot plant (Nabeul, Tunisia) was studied using laboratory columns experiments. Several experiments were conducted using aqueous synthetic solutions under different aqueous ammonium concentrations and flow rates. Furthermore, a real wastewater solution was used to test the effect of competitive cations contents on NH(4)(+) adsorption. Afterwards, the Hydrus-1D model was used in inverse mode to simulate the ammonium transport through the Souhil wadi soil. For the synthetic solutions, the adsorbed ammonium amount varied from 1 to 30.7 mg kg(-1) for aqueous ammonium concentrations between 4.9 and 36.4 mg L(-1). The linear isotherm model was found to be the most suitable for describing this adsorption. The flow rate decrease from 45 to 15 mL min(-1) induced an increase in the ammonium adsorption capacity by 49%. Indeed, the lesser the flow rate is, the longer the residence time and the higher the exchange between the aqueous solution and soil matrix. The use of wastewater instead of aqueous synthetic solution decreased about 7 times the Souhil wadi adsorption capacity of ammonium because of its relatively high concentrations of competitive ions such as calcium and magnesium. The use of the Hydrus-1D model showed that the chemical non-equilibrium model was the best to simulate the ammonium transport through the laboratory soil columns.

  5. Numerical solution of the electron transport equation

    NASA Astrophysics Data System (ADS)

    Woods, Mark

    The electron transport equation has been solved many times for a variety of reasons. The main difficulty in its numerical solution is that it is a very stiff boundary value problem. The most common numerical methods for solving boundary value problems are symmetric collocation methods and shooting methods. Both of these types of methods can only be applied to the electron transport equation if the boundary conditions are altered with unrealistic assumptions because they require too many points to be practical. Further, they result in oscillating and negative solutions, which are physically meaningless for the problem at hand. For these reasons, all numerical methods for this problem to date are a bit unusual because they were designed to try and avoid the problem of extreme stiffness. This dissertation shows that there is no need to introduce spurious boundary conditions or invent other numerical methods for the electron transport equation. Rather, there already exists methods for very stiff boundary value problems within the numerical analysis literature. We demonstrate one such method in which the fast and slow modes of the boundary value problem are essentially decoupled. This allows for an upwind finite difference method to be applied to each mode as is appropriate. This greatly reduces the number of points needed in the mesh, and we demonstrate how this eliminates the need to define new boundary conditions. This method is verified by showing that under certain restrictive assumptions, the electron transport equation has an exact solution that can be written as an integral. We show that the solution from the upwind method agrees with the quadrature evaluation of the exact solution. This serves to verify that the upwind method is properly solving the electron transport equation. Further, it is demonstrated that the output of the upwind method can be used to compute auroral light emissions.

  6. Electronic transport in partially ionized water plasmas

    NASA Astrophysics Data System (ADS)

    French, Martin; Redmer, Ronald

    2017-09-01

    We use ab initio simulations based on density functional theory to calculate the electrical and thermal conductivities of electrons in partially ionized water plasmas at densities above 0.1 g/cm3. The resulting conductivity data are then fitted to analytic expressions for convenient application. For low densities, we develop a simple and fully analytic model for electronic transport in low-density plasmas in the chemical picture using the relaxation-time approximation. In doing so, we derive a useful analytic expression for electronic transport cross sections with neutral particles, based on a model potential. In the regime of thermal ionization, electrical conductivities from the analytic model agree with the ab initio data within a factor of 2. Larger deviations are observed for the thermal conductivity, and their origin is discussed. Our results are relevant for modeling the interior and evolution of water-rich planets as well as for technical plasma applications.

  7. Non-equilibrium transport and spin dynamics in single-molecule magnets

    NASA Astrophysics Data System (ADS)

    Moldoveanu, V.; Dinu, I. V.; Tanatar, B.

    2015-11-01

    The time-dependent transport through single-molecule magnets (SMM) coupled to magnetic or non-magnetic electrodes is studied in the framework of the generalized Master equation (GME) method. We calculate the transient currents which develop when the molecule is smoothly coupled to the source and drain electrodes. The signature of the electrically induced magnetic switching on these transient currents is investigated. Our simulations show that the magnetic switching of the molecular spin can be read indirectly from the transient currents if one lead is magnetic and it is much faster if the leads have opposite spin polarizations. We identify effects of the transverse anisotropy on the dynamics of molecular states.

  8. Transport in Proton Exchange Membranes for Fuel Cell Applications-A Systematic Non-Equilibrium Approach.

    PubMed

    Rangel-Cárdenas, Angie L; Koper, Ger J M

    2017-05-25

    We hypothesize that the properties of proton-exchange membranes for fuel cell applications cannot be described unambiguously unless interface effects are taken into account. In order to prove this, we first develop a thermodynamically consistent description of the transport properties in the membranes, both for a homogeneous membrane and for a homogeneous membrane with two surface layers in contact with the electrodes or holder material. For each subsystem, homogeneous membrane, and the two surface layers, we limit ourselves to four parameters as the system as a whole is considered to be isothermal. We subsequently analyze the experimental results on some standard membranes that have appeared in the literature and analyze these using the two different descriptions. This analysis yields relatively well-defined values for the homogeneous membrane parameters and estimates for those of the surface layers and hence supports our hypothesis. As demonstrated, the method used here allows for a critical evaluation of the literature values. Moreover, it allows optimization of stacked transport systems such as proton-exchange membrane fuel cell units where interfacial layers, such as that between the catalyst and membrane, are taken into account systematically.

  9. Transport in Proton Exchange Membranes for Fuel Cell Applications—A Systematic Non-Equilibrium Approach

    PubMed Central

    Rangel-Cárdenas, Angie L.; Koper, Ger J. M

    2017-01-01

    We hypothesize that the properties of proton-exchange membranes for fuel cell applications cannot be described unambiguously unless interface effects are taken into account. In order to prove this, we first develop a thermodynamically consistent description of the transport properties in the membranes, both for a homogeneous membrane and for a homogeneous membrane with two surface layers in contact with the electrodes or holder material. For each subsystem, homogeneous membrane, and the two surface layers, we limit ourselves to four parameters as the system as a whole is considered to be isothermal. We subsequently analyze the experimental results on some standard membranes that have appeared in the literature and analyze these using the two different descriptions. This analysis yields relatively well-defined values for the homogeneous membrane parameters and estimates for those of the surface layers and hence supports our hypothesis. As demonstrated, the method used here allows for a critical evaluation of the literature values. Moreover, it allows optimization of stacked transport systems such as proton-exchange membrane fuel cell units where interfacial layers, such as that between the catalyst and membrane, are taken into account systematically. PMID:28772939

  10. Regulation of Photosynthetic Electron Transport and Photoinhibition

    PubMed Central

    Roach, Thomas; Krieger-Liszkay, Anja Krieger

    2014-01-01

    Photosynthetic organisms and isolated photosystems are of interest for technical applications. In nature, photosynthetic electron transport has to work efficiently in contrasting environments such as shade and full sunlight at noon. Photosynthetic electron transport is regulated on many levels, starting with the energy transfer processes in antenna and ending with how reducing power is ultimately partitioned. This review starts by explaining how light energy can be dissipated or distributed by the various mechanisms of non-photochemical quenching, including thermal dissipation and state transitions, and how these processes influence photoinhibition of photosystem II (PSII). Furthermore, we will highlight the importance of the various alternative electron transport pathways, including the use of oxygen as the terminal electron acceptor and cyclic flow around photosystem I (PSI), the latter which seem particularly relevant to preventing photoinhibition of photosystem I. The control of excitation pressure in combination with the partitioning of reducing power influences the light-dependent formation of reactive oxygen species in PSII and in PSI, which may be a very important consideration to any artificial photosynthetic system or technical device using photosynthetic organisms. PMID:24678670

  11. Non-equilibrium electron features in X-ray emission spectrum from inertial confinement fusion implosions

    NASA Astrophysics Data System (ADS)

    Kagan, Grigory; Landen, O. L.; Svyatsky, D.; Thorn, D.; Schneider, M. B.; Bradley, D.; Kilkenny, J. D.

    2016-10-01

    An X-ray spectrometer proposed for the National Ignition Facility will infer the imploded core electron temperature from the free-free continuum spectra of the emitted photons with energies of 15 to 30 keV. In this range reabsorption rates are low so one might expect a rather unambiguous temperature measurement from the spectrum slope at the higher energy cut-off. It can be noticed, however, that the harder X-ray radiation is emitted by the tail of the electron distribution. The mean- free-path for the suprathermal electrons is much larger than for their thermal counterparts, making this tail to deviate from Maxwellian and obscuring interpretation of the data. We utilize solutions for the reduced kinetic equation to investigate modification to the X-ray spectra due to suprathermal electrons' deviation from equilibrium. The logarithmic slope of the spectrum from the depleted electron distribution is found to increasingly drop at higher photon energies compared to the case of perfectly Maxwellian electrons. Interpreting the spectrum from a depleted distribution with assumption of Maxwellian electrons enforced gives the electron temperature lower than the actual one. The newly predicted effects are further enhanced in the presence of hydrodynamic mix. This work is performed under the auspices of the U.S. Department of Energy by the Los Alamos National Security, LLC, Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396.

  12. The electronic transport behavior of hybridized zigzag graphene and boron nitride nanoribbons

    SciTech Connect

    Zhou, Yuhong; Zhang, Jianbing; Miao, Xiangshui; Zhang, Daoli; Ye, Cong

    2014-03-21

    In this present work, we have investigated the electronic transport properties of the hybridized structure constructed by the zigzag graphene and boron-nitride (BN) nanoribbons (Z-B{sub n}N{sub m}C{sub p}, n + m + p = 16) through employing nonequilibrium Green's functions in combination with the density-functional theory. The results demonstrate that the electronic transport properties of the hybridized Z-B{sub n}N{sub m}C{sub p} nanoribbons are strongly dependent on the width of boron-nitride or graphene nanoribbons. When the numbers of n and m are not equal, the negative differential resistance behavior is observed, which can be modulated by varying the width of BN nanoribbons. The conductance of the hybridized Z-B{sub n}N{sub m}C{sub p} nanoribbons with odd numbers of zigzag carbon chains also increases by the width of BN nanoribbons.

  13. The electronic transport behavior of hybridized zigzag graphene and boron nitride nanoribbons

    NASA Astrophysics Data System (ADS)

    Zhou, Yuhong; Zhang, Jianbing; Ye, Cong; Miao, Xiangshui; Zhang, Daoli

    2014-03-01

    In this present work, we have investigated the electronic transport properties of the hybridized structure constructed by the zigzag graphene and boron-nitride (BN) nanoribbons (Z-BnNmCp, n + m + p = 16) through employing nonequilibrium Green's functions in combination with the density-functional theory. The results demonstrate that the electronic transport properties of the hybridized Z-BnNmCp nanoribbons are strongly dependent on the width of boron-nitride or graphene nanoribbons. When the numbers of n and m are not equal, the negative differential resistance behavior is observed, which can be modulated by varying the width of BN nanoribbons. The conductance of the hybridized Z-BnNmCp nanoribbons with odd numbers of zigzag carbon chains also increases by the width of BN nanoribbons.

  14. Modeling electronic quantum transport with machine learning

    NASA Astrophysics Data System (ADS)

    Lopez-Bezanilla, Alejandro; von Lilienfeld, O. Anatole

    2014-06-01

    We present a machine learning approach to solve electronic quantum transport equations of one-dimensional nanostructures. The transmission coefficients of disordered systems were computed to provide training and test data sets to the machine. The system's representation encodes energetic as well as geometrical information to characterize similarities between disordered configurations, while the Euclidean norm is used as a measure of similarity. Errors for out-of-sample predictions systematically decrease with training set size, enabling the accurate and fast prediction of new transmission coefficients. The remarkable performance of our model to capture the complexity of interference phenomena lends further support to its viability in dealing with transport problems of undulatory nature.

  15. Landauer fields in electron transport and electromigration

    NASA Astrophysics Data System (ADS)

    Sorbello, R. S.

    1998-03-01

    Landauer's classic 1957 paper on electron transport in the presence of localized scatterers has provided a powerful approach for analysing the local transport field and the driving force for electromigration in metals. This approach leads to local fields which are associated with residual resistivity dipoles and with carrier density modulation, and these Landauer fields contribute to the electromigration driving force. The nature of these fields and their role in electromigration are critically examined and comparisons are made with the results of more elaborate quantum-mechanical theories.

  16. Electron ripple injection concept for transport control

    SciTech Connect

    Choe, W.; Ono, M.; Hwang, Y.S.

    1992-01-01

    Recent experiments in many devices have provided firm evidence that the edge radial electric field profile differs between L- and H-modes, and that these fields can greatly modify transport in tokamak plasmas. A nonintrusive method for inducing radial electric field based on electron ripple injection is being developed by the CDX-U group. This technique utilizes a pair of special coils to create a local magnetic field ripple to trap the electrons at the edge of the plasma. The trapped electrons then drift into the plasma due to the [del]B drift. An ECH power is applied to accelerate electrons to sufficient perpendicular energy to penetrate into the plasma. Application of ECH power to the trapped electrons should provide the desired 20 A of electron current with electrons of a few keV of energy and v[perpendicular]/v[parallel] [much gt] 1. A controlled experiment to investigate the physics of ECH aided ripple injection has been designed on CDX-U. With the set of ripple coils designed for CDX-U, a ripple fraction of [delta] ([double bond] [del]B/B[sub av]) [approximately] 5% is attainable. At this ripple fraction, electrons are trapped if v[perpendicular]/v[parallel] [much gt] 1> (2[delta])[sup [minus][1/2

  17. Electronic structure and transport properties of quasi-one-dimensional carbon nanomaterials

    NASA Astrophysics Data System (ADS)

    Wu, Y. N.; Cheng, P.; Wu, M. J.; Zhu, H.; Xiang, Q.; Ni, J.

    2017-09-01

    Based on the density functional theory combined with the nonequilibrium Green's function, the influence of the wrinkle on the electronic structures and transport properties of quasi-one-dimensional carbon nanomaterials have been investigated, in which the wrinkled armchair graphene nanoribbons (wAGNRs) and the composite of AGNRs and single walled carbon nanotubes (SWCNTs) were considered with different connection of ripples. The wrinkle adjusts the electronic structures and transport properties of AGNRs. With the change of the strain, the wAGNRs for three width families reveal different electrical behavior. The band gap of AGNR(6) increases in the presence of the wrinkle, which is opposite to that of AGNR(5) and AGNR(7). The transport of AGNRs with the widths 6 or 7 has been modified by the wrinkle, especially by the number of isolated ripples, but it is insensitive to the strain. The nanojunctions constructed by AGNRs and SWCNTs can form the quantum wells, and some specific states are confined in wAGNRs. Although these nanojunctions exhibit the metallic, they have poor conductance due to the wrinkle. The filling of C20 into SWCNT has less influence on the electronic structure and transport of the junctions. The width and connection type of ripples have greatly influenced on the electronic structures and transport properties of quasi-one-dimensional nanomaterials.

  18. Self-consistent electron transport in tokamaks

    SciTech Connect

    Gatto, R.; Chavdarovski, I.

    2007-09-15

    Electron particle, momentum, and energy fluxes in axisymmetric toroidal devices are derived from a version of the action-angle collision operator that includes both diffusion and drag in action-space [D. A. Hitchcock, R. D. Hazeltine, and S. M. Mahajan, Phys. Fluids 26, 2603 (1983); H. E. Mynick, J. Plasma Phys. 39, 303 (1988)]. A general result of the theory is that any contribution to transport originating directly from the toroidal frequency of the particle motion is constrained to be zero when the electron temperature is equal to the ion temperature. In particular, this constraint applies to those components of the particle and energy fluxes that are proportional to the magnetic shear, independent of the underlying turbulence and of whether the particles are trapped or untrapped. All the total fluxes describing collisionless transport of passing electrons in steady-state magnetic turbulence contain contributions proportional to the conventional thermodynamic drives, which are always outward, and contributions proportional to the magnetic shear, which have both magnitude and sign dependent on the ion-electron temperature ratio. The turbulent generalization of Ohm's law includes a hyper-resistive term, which flattens the current density profile on a fast time scale, and a turbulent electric field, which can have both signs depending on the electron-ion temperature ratio.

  19. Low energy electron transport in furfural

    NASA Astrophysics Data System (ADS)

    Lozano, Ana I.; Krupa, Kateryna; Ferreira da Silva, Filipe; Limão-Vieira, Paulo; Blanco, Francisco; Muñoz, Antonio; Jones, Darryl B.; Brunger, Michael J.; García, Gustavo

    2017-09-01

    We report on an initial investigation into the transport of electrons through a gas cell containing 1 mTorr of gaseous furfural. Results from our Monte Carlo simulation are implicitly checked against those from a corresponding electron transmission measurement. To enable this simulation a self-consistent cross section data base was constructed. This data base is benchmarked through new total cross section measurements which are also described here. In addition, again to facilitate the simulation, our preferred energy loss distribution function is presented and discussed.

  20. NEQAIR96,Nonequilibrium and Equilibrium Radiative Transport and Spectra Program: User's Manual

    NASA Technical Reports Server (NTRS)

    Whiting, Ellis E.; Park, Chul; Liu, Yen; Arnold, James O.; Paterson, John A.

    1996-01-01

    This document is the User's Manual for a new version of the NEQAIR computer program, NEQAIR96. The program is a line-by-line and a line-of-sight code. It calculates the emission and absorption spectra for atomic and diatomic molecules and the transport of radiation through a nonuniform gas mixture to a surface. The program has been rewritten to make it easy to use, run faster, and include many run-time options that tailor a calculation to the user's requirements. The accuracy and capability have also been improved by including the rotational Hamiltonian matrix formalism for calculating rotational energy levels and Hoenl-London factors for dipole and spin-allowed singlet, doublet, triplet, and quartet transitions. Three sample cases are also included to help the user become familiar with the steps taken to produce a spectrum. A new user interface is included that uses check location, to select run-time options and to enter selected run data, making NEQAIR96 easier to use than the older versions of the code. The ease of its use and the speed of its algorithms make NEQAIR96 a valuable educational code as well as a practical spectroscopic prediction and diagnostic code.

  1. Energy deposition and non-equilibrium infared radiation of energetic auroral electrons

    NASA Astrophysics Data System (ADS)

    Wu, Yadong; Gao, Bo; Zhu, Guangsheng; Li, Ziguang

    2016-07-01

    Infrared radiation caused by energetic auroral electrons plays an important role in the thermospheric hear budget, and may be seen as background by infrared surveillance sensors. The auroral electron deposition leads to the ionization, excitation, and dissociation of neutral species(N2,O2,and O), and initiates a series of chemical reaction in the upper atmosphere, finally causes the optical emission of infared excited emitters. In this study, the whole progress from the initial auroral electrons energy deposition to the final infrared emissions has been modeled, which including space plasma, atmospheric physical chemistry, and radiative transfer. The initial atmosphere parameters before auroral disturbing are given by MSIS00 model. The primary electron flux at the top of atmosphere is given by a statistical fitting with the sum of three distribution terms, a power law, a Maxwellian and a Guassian. A semi-emprical model is used in the calculation of energy depositon of single primary electron. The total integral ion pairs production rate is obtained after combining with the initial primary electron flux. The production rate and flux of secondary electrons are modeled with a continuous slow down approximation, using different excitation, ionization, dissociation cross sections of N2, O2, and O to electrons. The photochemical reactions with auroral disturbance is analysed, and its calculation model is established. A "three-step" calculation method is created to obtain number densities of eleven species in the hight between 90-160 km, which containing N2+, O2+, O+, O2+(a4Π), O+(2D), O+(2P), N2(A3Σ), N(2D), N(4S), NO+, and N+. Number densities of different vibraional levels of NO and NO+ are got with steady state assumption, considering 1-12 vibrational levels of NO and 1-14 vibrational levels of NO+. The infared emissions and the spectral lines of the two radiating bodies are calculated with a fuzzy model of spectral band.

  2. Electron transport in pure and doped hematite.

    PubMed

    Liao, Peilin; Toroker, Maytal Caspary; Carter, Emily A

    2011-04-13

    Hematite (α-Fe(2)O(3)) is a promising candidate for photoelectrochemical splitting of water. However, its intrinsically poor conductivity is a major drawback. Doping hematite to make it either p-type or n-type enhances its measured conductivity. We use quantum mechanics to understand how titanium, zirconium, silicon, or germanium n-type doping affects the electron transport mechanism in hematite. Our results suggest that zirconium, silicon, or germanium doping is superior to titanium doping because the former dopants do not act as electron trapping sites due to the higher instability of Zr(III) compared to Ti(III) and the more covalent interactions between silicon (germanium) and oxygen. This suggests that use of n-type dopants that easily ionize completely or promote covalent bonds to oxygen can provide more charge carriers while not inhibiting transport.

  3. Shadowgraph Analysis of Non-equilibrium Fluctuations for Measuring Transport Properties in Microgravity in the GRADFLEX Experiment

    NASA Astrophysics Data System (ADS)

    Croccolo, Fabrizio; Giraudet, Cédric; Bataller, Henri; Cerbino, Roberto; Vailati, Alberto

    2016-08-01

    In a fluid system driven out of equilibrium by the presence of a gradient, fluctuations become long-ranged and their intensity diverges at large spatial scales. This divergence is prevented by vertical confinement and, in a stable configuration, by gravity. Gravity and confinement also affect the dynamics of non-equilibrium fluctuations (NEFs). In fact, small wavelength fluctuations decay diffusively, while the decay of long wavelength ones is either dominated by buoyancy or by confinement. In normal gravity, from the analysis of the dynamics one can extract the diffusion coefficients as well as other transport properties. For example, in a thermodiffusion experiment one can measure the Soret coefficient. Under microgravity, the relaxation of fluctuations occurs by diffusion only and this prevents the determination of the Soret coefficient of a binary mixture from the study of the dynamics. In this work we propose an innovative self-referencing optical method for the determination of the thermal diffusion ratio of a binary mixture that does not require previous knowledge of the temperature difference applied to the sample. The method relies on the determination of the ratio between the mean squared amplitude of concentration and temperature fluctuations. We investigate data from the GRADFLEX experiment, an experiment flown onboard the Russian satellite FOTON M3 in 2007. The investigated sample is a suspension of polystyrene polymer chains (MW=9,100g/mol, concentration 1.8wt %) in toluene, stressed by different temperature gradients. The use of a quantitative shadowgraph technique allows to perform measurements in the absence of delicate alignment and calibration procedures. The statics of the concentration and temperature NEFs are obtained and their ratio is computed. At large wave vectors the ratio becomes constant and is shown to be proportional to the thermal diffusion ratio of the sample.

  4. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: Derivative of Electron Density in Non-Equilibrium Green's Function Technique and Its Application to Boost Performance of Convergence

    NASA Astrophysics Data System (ADS)

    Yuan, Ze; Chen, Zhi-Dong; Zhang, Jin-Yu; He, Yu; Zhang, Ming; Yu, Zhi-Ping

    2009-11-01

    The non-equilibrium Green's function (NEGF) technique provides a solid foundation for the development of quantum mechanical simulators. However, the convergence is always of great concern. We present a general analytical formalism to acquire the accurate derivative of electron density with respect to electrical potential in the framework of NEGF. This formalism not only provides physical insight on non-local quantum phenomena in device simulation, but also can be used to set up a new scheme in solving the Poisson equation to boost the performance of convergence when the NEGF and Poisson equations are solved self-consistently. This method is illustrated by a simple one-dimensional example of an N++ N+ N++ resistor. The total simulation time and iteration number are largely reduced.

  5. Electronic transport in methylated fragments of DNA

    SciTech Connect

    Almeida, M. L. de; Oliveira, J. I. N.; Lima Neto, J. X.; Gomes, C. E. M.; Fulco, U. L. Albuquerque, E. L.; Freire, V. N.; Caetano, E. W. S.; Moura, F. A. B. F. de; Lyra, M. L.

    2015-11-16

    We investigate the electronic transport properties of methylated deoxyribonucleic-acid (DNA) strands, a biological system in which methyl groups are added to DNA (a major epigenetic modification in gene expression), sandwiched between two metallic platinum electrodes. Our theoretical simulations apply an effective Hamiltonian based on a tight-binding model to obtain current-voltage curves related to the non-methylated/methylated DNA strands. The results suggest potential applications in the development of novel biosensors for molecular diagnostics.

  6. Electronic transport in arrays of gold nanocrystals

    NASA Astrophysics Data System (ADS)

    Parthasarathy, Raghuveer

    We examine electronic transport through two-dimensional arrays of gold nanocrystals. Recently developed techniques of particle synthesis and array self-assembly provide ordered (and disordered) monolayers of six-nanometer diameter gold nanocrystals on substrates with in-plane electrodes. These well-characterized superlattices allow investigation of basic questions about electronic conduction in metal quantum dot assemblies, answers to which have previously remained elusive. We first address the relation between current and voltage. Central to transport is the Coulomb blockade, the energetic cost of adding a single electron to a nanocrystal. Theoretical studies suggest power-law scaling of current beyond a threshold voltage in Coulomb blockade dominated systems. In ordered arrays, our data follow a power-law form, but with a scaling exponent significantly higher than the theoretical prediction. In disordered arrays, power-law scaling is violated; we explain that disorder disturbs the branching of current-carrying paths responsible for power-law conduction. Second, we examine the effect of temperature on transport. We find a large low-temperature regime (up to about 100 K) in which thermal energy acts only to linearly suppress the threshold voltage, leaving the current scale unaffected. We provide a simple, analytic model of thermally assisted tunneling which quantitatively describes the data. Third, we develop a simple and novel technique to tune the interparticle electronic couplings of the arrays---deposition of small amounts of germanium on the monolayers. The germanium dopant lowers the voltage threshold, and also increases conductivity. It also increases the temperature dependence of transport, suggesting the introduction of trapped states between the gold nanocrystal cores.

  7. Electron transport fluxes in potato plateau regime

    SciTech Connect

    Shaing, K.C.; Hazeltine, R.D.

    1997-12-01

    Electron transport fluxes in the potato plateau regime are calculated from the solutions of the drift kinetic equation and fluid equations. It is found that the bootstrap current density remains finite in the region close to the magnetic axis, although it decreases with increasing collision frequency. This finite amount of the bootstrap current in the relatively collisional regime is important in modeling tokamak startup with 100{percent} bootstrap current. {copyright} {ital 1997 American Institute of Physics.}

  8. Electronic transport in methylated fragments of DNA

    NASA Astrophysics Data System (ADS)

    de Almeida, M. L.; Oliveira, J. I. N.; Lima Neto, J. X.; Gomes, C. E. M.; Fulco, U. L.; Albuquerque, E. L.; Freire, V. N.; Caetano, E. W. S.; de Moura, F. A. B. F.; Lyra, M. L.

    2015-11-01

    We investigate the electronic transport properties of methylated deoxyribonucleic-acid (DNA) strands, a biological system in which methyl groups are added to DNA (a major epigenetic modification in gene expression), sandwiched between two metallic platinum electrodes. Our theoretical simulations apply an effective Hamiltonian based on a tight-binding model to obtain current-voltage curves related to the non-methylated/methylated DNA strands. The results suggest potential applications in the development of novel biosensors for molecular diagnostics.

  9. Electronic transport in smectic liquid crystals

    NASA Astrophysics Data System (ADS)

    Shiyanovskaya, I.; Singer, K. D.; Twieg, R. J.; Sukhomlinova, L.; Gettwert, V.

    2002-04-01

    Time-of-flight measurements of transient photoconductivity have revealed bipolar electronic transport in phenylnaphthalene and biphenyl liquid crystals (LC), which exhibit several smectic mesophases. In the phenylnaphthalene LC, the hole mobility is significantly higher than the electron mobility and exhibits different temperature and phase behavior. Electron mobility in the range ~10-5 cm2/V s is temperature activated and remains continuous at the phase transitions. However, hole mobility is nearly temperature independent within the smectic phases, but is very sensitive to smectic order, 10-3 cm2/V s in the smectic-B (Sm-B) and 10-4 cm2/V s in the smectic-A (Sm-A) mesophases. The different behavior for holes and electron transport is due to differing transport mechanisms. The electron mobility is apparently controlled by rate-limiting multiple shallow trapping by impurities, but hole mobility is not. To explain the lack of temperature dependence for hole mobility within the smectic phases we consider two possible polaron transport mechanisms. The first mechanism is based on the hopping of Holstein small polarons in the nonadiabatic limit. The polaron binding energy and transfer integral values, obtained from the model fit, turned out to be sensitive to the molecular order in smectic mesophases. A second possible scenario for temperature-independent hole mobility involves the competion between two different polaron mechanisms involving so-called nearly small molecular polarons and small lattice polarons. Although the extracted transfer integrals and binding energies are reasonable and consistent with the model assumptions, the limited temperature range of the various phases makes it difficult to distinguish between any of the models. In the biphenyl LCs both electron and hole mobilities exhibit temperature activated behavior in the range of 10-5 cm2/V s without sensitivity to the molecular order. The dominating transport mechanism is considered as multiple trapping

  10. Runaway electron transport via tokamak microturbulence

    SciTech Connect

    Hauff, T.; Jenko, F.

    2009-10-15

    The mechanisms found for the magnetic transport of fast ions in the work of Hauff et al. [Phys. Rev. Lett. 102, 075004 (2009)] are extended to the diffusion of runaway electrons. Due to their smaller mass and larger energy, they behave strongly relativistically, for which reason the scaling laws defined previously have to be modified. It is found that due to these changes, the regime of constant magnetic transport does not exist anymore, but diffusivity scales with E{sup -1} for magnetic transport, or even with E{sup -2} in the case that finite gyroradius effects become important. It is shown that the modified analytical approaches are able to explain the surprisingly small values found in experiments, although it cannot be excluded that possibly other reduction mechanisms are present at the same time.

  11. Electron ripple injection concept for transport control

    SciTech Connect

    Choe, W.; Ono, M.; Hwang, Y.S.

    1992-10-01

    Recent experiments in many devices have provided firm evidence that the edge radial electric field profile differs between L- and H-modes, and that these fields can greatly modify transport in tokamak plasmas. A nonintrusive method for inducing radial electric field based on electron ripple injection is being developed by the CDX-U group. This technique utilizes a pair of special coils to create a local magnetic field ripple to trap the electrons at the edge of the plasma. The trapped electrons then drift into the plasma due to the {del}B drift. An ECH power is applied to accelerate electrons to sufficient perpendicular energy to penetrate into the plasma. Application of ECH power to the trapped electrons should provide the desired 20 A of electron current with electrons of a few keV of energy and v{perpendicular}/v{parallel} {much_gt} 1. A controlled experiment to investigate the physics of ECH aided ripple injection has been designed on CDX-U. With the set of ripple coils designed for CDX-U, a ripple fraction of {delta} ({double_bond} {del}B/B{sub av}) {approximately} 5% is attainable. At this ripple fraction, electrons are trapped if v{perpendicular}/v{parallel} {much_gt} 1> (2{delta}){sup {minus}{1/2}} {approx}3. A resonant cavity box was fabricated for efficient heating of the trapped electrons. It is also capable of measuring the effect of the field ripple in conjunction with trapped electrons. Some preliminary results are given.

  12. Nonequilibrium Positive Column II.

    NASA Astrophysics Data System (ADS)

    Ingold, John H.

    1998-10-01

    Previous work has shown that the first principles nonlocal kinetic method [1] is closely approximated by the nonlocal moment method [2] in positive column analysis. In the present paper, the nonlocal moment method is compared with two of the most often used local moment methods: (i) local moment method with Maxwell EEDF; (ii) local moment method with 0D EEDF. The form of the Boltzmann equation for electrons in a positive column discharge suggests that each gas has a characteristic curve of positive column E/N versus NR (E is axial electric field, N is gas density, and R is tube radius). This characteristic curve affords a systematic way of comparing various methods because its course depends on the form of the EEDF used to calculate transport coefficients and inelastic collision rates, on whether or not it is assumed that the electrons are in equilibrium with the axial field, on whether or not ion inertia is taken into account, etc. Using an argon-like gas for illustration, it is shown that the characteristic curve based on equilibrium with 0D EEDF is a poor approximation to that based on nonequilibrium for NR less than 1× 10^17 cm-2 (PR<3 Torr-cm), while that based on equilibrium with Maxwell EEDF is an extremely poor approximation at any value of NR. [1]D. Uhrlandt and R. Winkler, J. Phys. D 29, 115 (1996). [2]J. H. Ingold, Phys. Rev. E 56, 5932 (1997).

  13. Electronic transport properties in graphene oxide frameworks

    NASA Astrophysics Data System (ADS)

    Zhu, P.; Cruz-Silva, E.; Meunier, V.

    2014-02-01

    The electronic transport properties in multiterminal graphene oxide framework (GOF) materials are investigated using a combination of theoretical and computational methods. GOFs make up four-terminal [origin=c]90H-shaped GNR-L-GNR junctions where sandwiched boronic acid molecules (L) are covalently linked to two graphene nanoribbons (GNRs) of different edge chiralities. The transport properties are governed by both tunneling and quasiresonant regimes. We determine how the presence of linker molecules affects the transport properties and establish that the through-molecule transport properties can be tuned by varying the chemical composition of the pillar molecules but are not significantly modified when changing the type of electrodes from zigzag GNRs to armchair GNRs. In addition, we find that in multilinker systems containing two parallel molecules in the device area, the coupling between the molecules can lead to both constructive and destructive quantum interferences. We also examine the inability of the classical Kirchhoff's superposition law to account for electron flow in multilinker GOF nanonetworks.

  14. Enhancing and optimizing electronic transport in biphenyl derivative single-molecule junctions attached to carbon nanotubes electrodes

    NASA Astrophysics Data System (ADS)

    Reis-Silva, J. C.; Ferreira, D. F. S.; Leal, J. F. P.; Pinheiro, F. A.; Del Nero, J.

    2017-02-01

    We investigate, by means of ab initio calculations based on non-equilibrium Green's function method coupled to density function theory, electronic transport in molecular junctions composed of biphenyl (BP) and biphenyl within (-2H+) defect (BP2D) molecules attached to metallic (9,0) carbon nanotubes. We demonstrate that the BP2D junction exhibits unprecedented electronic transport properties, and that its conductance can be up to three orders of magnitude higher than biphenyl single-molecule junctions. These findings are explained in terms of the non-planar molecular conformation of BP2D, and of the stronger electronic coupling between the BP2D molecule and the organic electrodes, which confers high stability to the junction. Our results suggest that BP2D attached to carbon nanotubes can be explored as an efficient and highly stable platform in single-molecule electronics with extraordinary transport properties.

  15. Stark broadening for diagnostics of the electron density in non-equilibrium plasma utilizing isotope hydrogen alpha lines

    SciTech Connect

    Yang, Lin; Tan, Xiaohua; Wan, Xiang; Chen, Lei; Jin, Dazhi; Qian, Muyang; Li, Gongping

    2014-04-28

    Two Stark broadening parameters including FWHM (full width at half maximum) and FWHA (full width at half area) of isotope hydrogen alpha lines are simultaneously introduced to determine the electron density of a pulsed vacuum arc jet. To estimate the gas temperature, the rotational temperature of the C{sub 2} Swan system is fit to 2500 ± 100 K. A modified Boltzmann-plot method with b{sub i}-factor is introduced to determine the modified electron temperature. The comparison between results of atomic and ionic lines indicates the jet is in partial local thermodynamic equilibrium and the electron temperature is close to 13 000 ± 400 K. Based on the computational results of Gig-Card calculation, a simple and precise interpolation algorithm for the discrete-points tables can be constructed to obtain the traditional n{sub e}-T{sub e} diagnostic maps of two Stark broadening parameters. The results from FWHA formula by the direct use of FWHM = FWHA and these from the diagnostic map are different. It can be attributed to the imprecise FWHA formula form and the deviation between FWHM and FWHA. The variation of the reduced mass pair due to the non-equilibrium effect contributes to the difference of the results derived from two hydrogen isotope alpha lines. Based on the Stark broadening analysis in this work, a corrected method is set up to determine n{sub e} of (1.10 ± 0.08) × 10{sup 21} m{sup −3}, the reference reduced mass μ{sub 0} pair of (3.30 ± 0.82 and 1.65 ± 0.41), and the ion kinetic temperature of 7900 ± 1800 K.

  16. NEQAIRv14.0 Release Notes: Nonequilibrium and Equilibrium Radiative Transport Spectra Program

    NASA Technical Reports Server (NTRS)

    Brandis, Aaron Michael; Cruden, Brett A.

    2014-01-01

    NEQAIR v14.0 is the first parallelized version of NEQAIR. Starting from the last version of the code that went through the internal software release process at NASA Ames (NEQAIR 2008), there have been significant updates to the physics in the code and the computational efficiency. NEQAIR v14.0 supersedes NEQAIR v13.2, v13.1 and the suite of NEQAIR2009 versions. These updates have predominantly been performed by Brett Cruden and Aaron Brandis from ERC Inc at NASA Ames Research Center in 2013 and 2014. A new naming convention is being adopted with this current release. The current and future versions of the code will be named NEQAIR vY.X. The Y will refer to a major release increment. Minor revisions and update releases will involve incrementing X. This is to keep NEQAIR more in line with common software release practices. NEQAIR v14.0 is a standalone software tool for line-by-line spectral computation of radiative intensities and/or radiative heat flux, with one-dimensional transport of radiation. In order to accomplish this, NEQAIR v14.0, as in previous versions, requires the specification of distances (in cm), temperatures (in K) and number densities (in parts/cc) of constituent species along lines of sight. Therefore, it is assumed that flow quantities have been extracted from flow fields computed using other tools, such as CFD codes like DPLR or LAURA, and that lines of sight have been constructed and written out in the format required by NEQAIR v14.0. There are two principal modes for running NEQAIR v14.0. In the first mode NEQAIR v14.0 is used as a tool for creating synthetic spectra of any desired resolution (including convolution with a specified instrument/slit function). The first mode is typically exercised in simulating/interpreting spectroscopic measurements of different sources (e.g. shock tube data, plasma torches, etc.). In the second mode, NEQAIR v14.0 is used as a radiative heat flux prediction tool for flight projects. Correspondingly, NEQAIR has

  17. Studies of runaway electron transport in TEXT

    SciTech Connect

    Wang, Pei-Wen.

    1991-12-01

    The transport of runaway electrons is studied by a plasma position shift experiment and by imposing an externally applied perturbing magnetic field on the edge. The perturbing magnetic field can produce either magnetic islands or, with overlapping islands, a stochastic field. Hard X-ray signals are then measured and compared with analytic and numerical model results. Diffusion coefficients in the edge, {approximately}10{sup 4} cm{sup 2}/sec, and inside the plasma, {approximately}10{sup 2} {minus} 10{sup 3} cm{sup 2}/sec, are estimated. The averaged drift effects are small and the intrinsic magnetic fluctuations are estimated to be < (b{sub r}/B{sub 0}){sup 2} > {approximately}1-{sup {minus}10} at the edge and decreasing inward. Runaway electrons are a good diagnostic of the magnetic fluctuations. It is considered that the magnetic fluctuations have a negligible effect on electron thermal diffusion in the edge plasma.

  18. On electron transport through Geobacter biofilms.

    PubMed

    Bond, Daniel R; Strycharz-Glaven, Sarah M; Tender, Leonard M; Torres, César I

    2012-06-01

    Geobacter spp. can form a biofilm that is more than 20 μm thick on an anode surface by utilizing the anode as a terminal respiratory electron acceptor. Just how microbes transport electrons through a thick biofilm and across the biofilm/anode interface, and what determines the upper limit to biofilm thickness and catalytic activity (i.e., current, the rate at which electrons are transferred to the anode), are fundamental questions attracting substantial attention. A significant body of experimental evidence suggests that electrons are transferred from individual cells through a network of cytochromes associated with cell outer membranes, within extracellular polymeric substances, and along pili. Here, we describe what is known about this extracellular electron transfer process, referred to as electron superexchange, and its proposed role in biofilm anode respiration. Superexchange is able to account for many different types of experimental results, as well as for the upper limit to biofilm thickness and catalytic activity that Geobacter biofilm anodes can achieve.

  19. Atomistic modeling of electronic structure and transport in disordered nanostructures

    NASA Astrophysics Data System (ADS)

    Kharche, Neerav

    As the Si-CMOS technology approaches the end of the International Technology Roadmap for Semiconductors (ITRS), the semiconductor industry faces a formidable challenge to continue the transistor scaling according to Moore's law. To continue the scaling of classical devices, alternative channel materials such as SiGe, carbon nanotubes, nanowires, and III-V based materials are being investigated along with novel 3D device geometries. Researchers are also investigating radically new quantum computing devices, which are expected to perform calculations faster than the existing classical Si-CMOS based structures. Atomic scale disorders such as interface roughness, alloy randomness, non-uniform strain, and dopant fluctuations are routinely present in the experimental realization of such devices. These disorders now play an increasingly important role in determining the electronic structure and transport properties as device sizes enter the nanometer regime. This work employs the atomistic tight-binding technique, which is ideally suited for modeling systems with local disorders on an atomic scale. High-precision multi-million atom electronic structure calculations of (111) Si surface quantum wells and (100) SiGe/Si/SiGe heterostructure quantum wells are performed to investigate the modulation of valley splitting induced by atomic scale disorders. The calculations presented here resolve the existing discrepancies between theoretically predicted and experimentally measured valley splitting, which is an important design parameter in quantum computing devices. Supercell calculations and the zone-unfolding method are used to compute the bandstructures of inhomogeneous nanowires made of AlGaAs and SiGe and their connection with the transmission coefficients computed using non-equilibrium Green's function method is established. A unified picture of alloy nanowires emerges, in which the nanodevice (transmission) and nanomaterials (bandstructure) viewpoints complement each other

  20. Electronic transport in graphene-based heterostructures

    SciTech Connect

    Tan, J. Y.; Avsar, A.; Balakrishnan, J.; Taychatanapat, T.; O'Farrell, E. C. T.; Eda, G.; Castro Neto, A. H.; Koon, G. K. W.; Özyilmaz, B.; Watanabe, K.; Taniguchi, T.

    2014-05-05

    While boron nitride (BN) substrates have been utilized to achieve high electronic mobilities in graphene field effect transistors, it is unclear how other layered two dimensional (2D) crystals influence the electronic performance of graphene. In this Letter, we study the surface morphology of 2D BN, gallium selenide (GaSe), and transition metal dichalcogenides (tungsten disulfide (WS{sub 2}) and molybdenum disulfide (MoS{sub 2})) crystals and their influence on graphene's electronic quality. Atomic force microscopy analysis shows that these crystals have improved surface roughness (root mean square value of only ∼0.1 nm) compared to conventional SiO{sub 2} substrate. While our results confirm that graphene devices exhibit very high electronic mobility (μ) on BN substrates, graphene devices on WS{sub 2} substrates (G/WS{sub 2}) are equally promising for high quality electronic transport (μ ∼ 38 000 cm{sup 2}/V s at room temperature), followed by G/MoS{sub 2} (μ ∼ 10 000 cm{sup 2}/V s) and G/GaSe (μ ∼ 2200 cm{sup 2}/V s). However, we observe a significant asymmetry in electron and hole conduction in G/WS{sub 2} and G/MoS{sub 2} heterostructures, most likely due to the presence of sulphur vacancies in the substrate crystals. GaSe crystals are observed to degrade over time even under ambient conditions, leading to a large hysteresis in graphene transport making it a less suitable substrate.

  1. Nonequilibrium theory of a hot-electron bolometer with normal metal-insulator-superconductor tunnel junction

    SciTech Connect

    Golubev, Dmitri; Kuzmin, Leonid

    2001-06-01

    The operation of the hot-electron bolometer with normal metal-insulator-superconductor (NIS) tunnel junction as a temperature sensor is analyzed theoretically. The responsivity and the noise equivalent power (NEP) of the bolometer are obtained numerically for typical experimental parameters. Relatively simple approximate analytical expressions for these values are derived. The time constant of the device is also found. We demonstrate that the effect of the electron cooling by the NIS junction, which serves as a thermometer, can improve the sensitivity. This effect is also useful in the presence of the finite background power load. We discuss the effect of the correlation of the shot noise and the heat flow noise in the NIS junction. {copyright} 2001 American Institute of Physics.

  2. Screening and sheath formation in a nonequilibrium mixed Cairns-Tsallis electron distribution

    SciTech Connect

    Bouzit, Omar; Gougam, Leila Ait; Tribeche, Mouloud

    2015-05-15

    The effects of electron nonextensivity for a given nonthermality state, on Debye shielding and electrostatic sheath formation are examined. A physically meaningful Cairns-Tsallis distribution is outlined and a generalized expression for the Debye screening length λ{sub D}{sup q,α} is obtained. It is shown that an increase of the entropic index q causes λ{sub D}{sup q,α} to decrease whatever the amount of plasma nonthermality α. In addition, smaller pertinent values of q along with relatively higher values of α provide larger values of λ{sub D}{sup q,α}. The shielded electrostatic potential falls off as a function of distance more slowly as α increases, a result somewhat analogous to the dynamical shielding decrease (albeit in a different context) of a free charge as it begins to move. Moreover, smaller pertinent values of q along with relatively higher values of α are found to involve higher ion drift speed v{sub i0} for proper sheath formation. As α increases, the sheath electrostatic potential-gradient dΨ{sub s}/dξ becomes abruptly steep slowing down the energetic electrons leakage to the wall. Moreover, the sheath thickness broadens as the electron nonthermality strengthens.

  3. Screening and sheath formation in a nonequilibrium mixed Cairns-Tsallis electron distribution

    NASA Astrophysics Data System (ADS)

    Bouzit, Omar; Gougam, Leila Ait; Tribeche, Mouloud

    2015-05-01

    The effects of electron nonextensivity for a given nonthermality state, on Debye shielding and electrostatic sheath formation are examined. A physically meaningful Cairns-Tsallis distribution is outlined and a generalized expression for the Debye screening length λD q , α is obtained. It is shown that an increase of the entropic index q causes λD q , α to decrease whatever the amount of plasma nonthermality α. In addition, smaller pertinent values of q along with relatively higher values of α provide larger values of λD q , α . The shielded electrostatic potential falls off as a function of distance more slowly as α increases, a result somewhat analogous to the dynamical shielding decrease (albeit in a different context) of a free charge as it begins to move. Moreover, smaller pertinent values of q along with relatively higher values of α are found to involve higher ion drift speed v i 0 for proper sheath formation. As α increases, the sheath electrostatic potential-gradient d Ψ s / d ξ becomes abruptly steep slowing down the energetic electrons leakage to the wall. Moreover, the sheath thickness broadens as the electron nonthermality strengthens.

  4. Ab initio transport calculations of molecular wires with electron-phonon couplings

    NASA Astrophysics Data System (ADS)

    Hirose, Kenji; Kobayashi, Nobuhiko

    2009-03-01

    Understanding of electron transport through nanostructures becomes important with the advancement of fabrication process to construct atomic-scale devices. Due to the drastic change of transport properties by contact conditions to electrodes in local electric fields, first-principles calculation approaches are indispensable to understand and characterize the transport properties of nanometer-scale molecular devices. Here we study the transport properties of molecular wires between metallic electrodes, especially focusing on the effects of contacts to electrodes and of the electron-phonon interactions. We use an ab initio calculation method based on the scattering waves, which are obtained by the recursion-transfer-matrix (RTM) method, combined with non-equilibrium Green's function (NEGF) method including the electron-phonon scatterings. We find that conductance shows exponential behaviors as a function of the length of molecular wires due to tunneling process determined by the HOMO-LUMO energy gap. From the voltage drop behaviors inside the molecular wires, we show that the contact resistances are dominant source for the bias drop and thus are related to local heating. We will present the electron-phonon coupling effects at contact on the inelastic scattering and discuss on the local heating and local temperature, comparing them with those of metallic atomic wires.

  5. Spatial interferences in the electron transport of heavy-fermion materials

    NASA Astrophysics Data System (ADS)

    Zhang, Shu-feng; Liu, Yu; Song, Hai-Feng; Yang, Yi-feng

    2016-08-01

    The scanning tunneling microscopy/spectroscopy and the point contact spectroscopy represent major progress in recent heavy-fermion research. Both have revealed important information on the composite nature of the emergent heavy-electron quasiparticles. However, a detailed and thorough microscopic understanding of the similarities and differences in the underlying physical processes of these techniques is still lacking. Here we study the electron transport in the normal state of the periodic Anderson lattice by using the Keldysh nonequilibrium Green's function technique. In addition to the well-known Fano interference between the conduction and f -electron channels, our results further reveal the effect of spatial interference between different spatial paths at the interface on the differential conductance and their interesting interplay with the band features such as the hybridization gap and the Van Hove singularity. We find that the spatial interference leads to a weighted average in the momentum space for the electron transport and could cause suppression of the electronic band features under certain circumstances. In particular, it reduces the capability of probing the f -electron spectral weight near the edges of the hybridization gap for large interface depending on the Fermi surface of the lead. Our results indicate an intrinsic inefficiency of the point contact spectroscopy in probing the f electrons.

  6. The role of nonequilibrium charge in generation of the thermopower in extrinsic semiconductors

    SciTech Connect

    Konin, A.

    2011-05-15

    A theory of the thermopower is developed with consideration for the nonequilibrium charge produced in a p-type semiconductor and metal contacts. It is shown that the thermopower is generated due to redistribution of the nonequilibrium charge between the metal contacts and semiconductor via transport of nonequilibrium electrons from the metal to the semiconductor through one of the surfaces and from the semiconductor to the metal through the other surface. In a p-type semiconductor sample with thickness smaller than the diffusion length, at certain surface parameters, the thermopower nonlinearly depends on the temperature difference.

  7. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

    DOE PAGES

    He, Kai; Zhang, Sen; Li, Jing; ...

    2016-05-09

    In this study, spinel transition metal oxides are an important class of materials that are being considered as electrodes for lithium-ion batteries, due to their low cost and high theoretical capacity. The lithiation of these compounds is known to undergo a two-step reaction, whereby intercalation and conversion occur in a sequential fashion. These two reactions are known to have distinct reaction dynamics, but it is unclear how the kinetics of these processes affect the overall electrochemical response. Here, we explore the lithiation of nanosized magnetite (Fe3O4) by employing a new strain-sensitive, bright-field scanning transmission electron microscopy approach.

  8. Study of transport of laser-driven relativistic electrons in solid materials

    NASA Astrophysics Data System (ADS)

    Leblanc, Philippe

    With the ultra intense lasers available today, it is possible to generate very hot electron beams in solid density materials. These intense laser-matter interactions result in many applications which include the generation of ultrashort secondary sources of particles and radiation such as ions, neutrons, positrons, x-rays, or even laser-driven hadron therapy. For these applications to become reality, a comprehensive understanding of laser-driven energy transport including hot electron generation through the various mechanisms of ionization, and their subsequent transport in solid density media is required. This study will focus on the characterization of electron transport effects in solid density targets using the state-of- the-art particle-in-cell code PICLS. A number of simulation results will be presented on the topics of ionization propagation in insulator glass targets, non-equilibrium ionization modeling featuring electron impact ionization, and electron beam guiding by the self-generated resistive magnetic field. An empirically derived scaling relation for the resistive magnetic in terms of the laser parameters and material properties is presented and used to derive a guiding condition. This condition may prove useful for the design of future laser-matter interaction experiments.

  9. Modeling Electronic Quantum Transport with Machine Learning

    DOE PAGES

    Lopez Bezanilla, Alejandro; von Lilienfeld Toal, Otto A.

    2014-06-11

    We present a machine learning approach to solve electronic quantum transport equations of one-dimensional nanostructures. The transmission coefficients of disordered systems were computed to provide training and test data sets to the machine. The system’s representation encodes energetic as well as geometrical information to characterize similarities between disordered configurations, while the Euclidean norm is used as a measure of similarity. Errors for out-of-sample predictions systematically decrease with training set size, enabling the accurate and fast prediction of new transmission coefficients. The remarkable performance of our model to capture the complexity of interference phenomena lends further support to its viability inmore » dealing with transport problems of undulatory nature.« less

  10. Unconventional dc Transport in Rashba Electron Gases.

    PubMed

    Brosco, Valentina; Benfatto, Lara; Cappelluti, Emmanuele; Grimaldi, Claudio

    2016-04-22

    We discuss the transport properties of a disordered two-dimensional electron gas with strong Rashba spin-orbit coupling. We show that in the high-density regime where the Fermi energy overcomes the energy associated with spin-orbit coupling, dc transport is accurately described by a standard Drude's law, due to a nontrivial compensation between the suppression of backscattering and the relativistic correction to the quasiparticle velocity. On the contrary, when the system enters the opposite dominant spin-orbit regime, Drude's paradigm breaks down and the dc conductivity becomes strongly sensitive to the spin-orbit coupling strength, providing a suitable tool to test the entanglement between spin and charge degrees of freedom in these systems.

  11. Electron Transport in Short Peptide Single Molecules

    NASA Astrophysics Data System (ADS)

    Cui, Jing; Brisendine, Joseph; Ng, Fay; Nuckolls, Colin; Koder, Ronald; Venkarataman, Latha

    We present a study of the electron transport through a series of short peptides using scanning tunneling microscope-based break junction method. Our work is motivated by the need to gain a better understanding of how various levels of protein structure contribute to the remarkable capacity of proteins to transport charge in biophysical processes such as respiration and photosynthesis. We focus here on short mono, di and tri-peptides, and probe their conductance when bound to gold electrodes in a native buffer environment. We first show that these peptides can bind to gold through amine, carboxyl, thiol and methyl-sulfide termini. We then focus on two systems (glycine and alanine) and show that their conductance decays faster than alkanes terminated by the same linkers. Importantly, our results show that the peptide bond is less conductive than a sigma carbon-carbon bond. This work was supported in part by NSF-DMR 1507440.

  12. Modeling Electronic Quantum Transport with Machine Learning

    SciTech Connect

    Lopez Bezanilla, Alejandro; von Lilienfeld Toal, Otto A.

    2014-06-11

    We present a machine learning approach to solve electronic quantum transport equations of one-dimensional nanostructures. The transmission coefficients of disordered systems were computed to provide training and test data sets to the machine. The system’s representation encodes energetic as well as geometrical information to characterize similarities between disordered configurations, while the Euclidean norm is used as a measure of similarity. Errors for out-of-sample predictions systematically decrease with training set size, enabling the accurate and fast prediction of new transmission coefficients. The remarkable performance of our model to capture the complexity of interference phenomena lends further support to its viability in dealing with transport problems of undulatory nature.

  13. Electronic transport in Pd nanocluster devices

    NASA Astrophysics Data System (ADS)

    Ayesh, A. I.

    2011-03-01

    Palladium nanoclusters with an average diameter of 6.7 nm are prepared by magnetron sputtering and inert gas condensation technique. The nanoclusters are deposited between a pair of electrodes defined by optical lithography to create the device. The electronic transport in the devices is investigated by systematic current-voltage measurements. It is demonstrated through fitting the conductance-temperature profile into a conductance model that the conductance in the device is dominated by tunneling. The fitting provides meaningful physical parameters such as the number of nanoclusters within the conduction path, and it shows that some of the nanoclusters are fused together.

  14. Terminal group effect of electrode-molecule interface on electron transport

    NASA Astrophysics Data System (ADS)

    Kala, C. Peferencial; Thiruvadigal, D. John; Priya, P. Aruna

    2012-06-01

    The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine(BN-ring) and BCN ring as core molecule and sulphur (S), Oxygen(O), and cyano-group (CN) as terminal group. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that cyano-group is the best terminal group to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode. Furthermore, the results of borazine systems are compared with that of BCN systems and are discussed.

  15. Phase controlled swapping effect in electron transport through asymmetric parallel coupled quantum dot system

    NASA Astrophysics Data System (ADS)

    Brogi, Bharat Bhushan; Chand, Shyam; Ahluwalia, P. K.

    2015-03-01

    We present a theoretical study of the role of asymmetry and magnetic flux on electronic transport through various configurations of coupled quantum dot system, by using Non-Equilibrium Green Function formalism. Transport properties (Transmission Probability, Current-Voltage Characteristics and Differential Conductance) of the different configurations of coupled quantum dot system have been studied by self-consistent approach, in the presence of on-dot Coulomb interaction. Fano effect, appearing in Transmission probability, has been explored during transition of the system from series to symmetric parallel configuration and in response to the variation in magnetic flux threading the system. The results show Fano peaks for asymmetric and symmetric parallel configurations. By adjusting the magnetic flux, swapping effect in Fano peaks appears due to the exchange of states, which sustains despite strong Coulomb blockade effect. The transmission probability spectrum shows mirror symmetry whenever the sum of two values of magnetic flux threading the system is 2 π.

  16. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

    SciTech Connect

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao -Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A.; Murray, Christopher B.; Su, Dong

    2016-05-09

    In this study, spinel transition metal oxides are an important class of materials that are being considered as electrodes for lithium-ion batteries, due to their low cost and high theoretical capacity. The lithiation of these compounds is known to undergo a two-step reaction, whereby intercalation and conversion occur in a sequential fashion. These two reactions are known to have distinct reaction dynamics, but it is unclear how the kinetics of these processes affect the overall electrochemical response. Here, we explore the lithiation of nanosized magnetite (Fe3O4) by employing a new strain-sensitive, bright-field scanning transmission electron microscopy approach.

  17. X-ray evidence for electron-ion equilibrium and ionization nonequilibrium in young supernova remnants

    NASA Technical Reports Server (NTRS)

    Pravdo, S. H.; Smith, B. W.

    1979-01-01

    The A-2 spectroscopy experiment on HEAO 1 detected X-ray emission up to 25 keV from the supernova remnants Cas A and Tycho. The spectra must include continuum components with effective temperature equivalent or 10 to the 8th power K which could arise from optically thin plasmas in the collisionless shock fronts. This is the first indication of electron-ion temperature equilibrium in the expanding shell of young remnants. Measurements of the equivalent widths of the K alpha and K beta iron line blends in Cas A, show that their ratio is not compatible with the measured X-ray temperature in the collisional ionization equilibrium model. The search for hard X-ray pulsars in both remnants was unsuccessful.

  18. Nonequilibrium processes.

    PubMed

    Polanyi, J C

    1971-08-01

    Nonequilibrium phenomena have been studied for over half a century, particularly as a means to understanding the mechanism of energy transfer. Application of the insights and techniques of molecular physics to chemistry has resulted in a view of chemistry as constituting an aspect of the study of strong collisions, and chemical reaction as a special type of energy transfer. Increasing use has been made in experimental work of nonequilibrium environments for the study of chemical processes. The nature and purpose of such experiments are reviewed here, very briefly, and an attempt is made to point to areas that appear ripe for development over the coming decade.

  19. Non-equilibrium Properties of a Pumped-Decaying Bose-Condensed Electron-Hole Gas in the BCS-BEC Crossover Region

    NASA Astrophysics Data System (ADS)

    Hanai, R.; Littlewood, P. B.; Ohashi, Y.

    2016-05-01

    We theoretically investigate a Bose-condensed exciton gas out of equilibrium. Within the framework of the combined BCS-Leggett strong-coupling theory with the non-equilibrium Keldysh formalism, we show how the Bose-Einstein condensation (BEC) of excitons is suppressed to eventually disappear, when the system is in the non-equilibrium steady state. The supply of electrons and holes from the bath is shown to induce quasi-particle excitations, leading to the partial occupation of the upper branch of Bogoliubov single-particle excitation spectrum. We also discuss how this quasi-particle induction is related to the suppression of exciton BEC, as well as the stability of the steady state.

  20. GW approach to electron-electron interactions within the Anderson impurity model: Kondo correlated quantum transport through two coupled molecules

    NASA Astrophysics Data System (ADS)

    Aksu, H.; Goker, A.

    2017-03-01

    We invoke the nonequilibrium self-consistent GW method within the Anderson impurity model to investigate the dynamical effects occurring in a nanojunction comprised of two coupled molecules. Contrary to the previous single impurity model calculations based on the GW approximation, we observe that the density of states manages to capture both the Kondo resonance and the Breit-Wigner resonances associated with the HOMO and LUMO levels of the molecule. Moreover, the prominence of the Kondo resonance grows dramatically upon switching from the intermediate to the weak coupling regime involving large U / Γ values. The conductance is calculated as a function of the HOMO level and the applied bias across the molecular nanojunction. Calculated conductance curves deviate from the monotonic decay behaviour as a function of the bias when the half-filling condition is not met. The importance of the effect of the molecule-molecule coupling for the electron transport phenomena is also investigated.

  1. Non-Equilibrium Electron And Ion Temperature Measurements In Omega Direct-Drive Implosions

    SciTech Connect

    Koch, J. A.; Miles, A.; Hsing, W.; Lee, R. W.; Scott, H.; Stewart, R.; Tommasini, R.; Frenje, J.; Li, C.; Petrasso, R.; Glebov, V.

    2009-09-10

    We have performed experiments at the Omega Laser Facility at the University of Rochester/Laboratory for Laser Energetics to measure time-resolved electron temperature (Te) and ion temperature (Ti) in high-temperature implosions. These experiments use direct laser drive on thin glass shells filled with a mixture of D, {sup 3}He, Kr, and Xe, and use neutron and proton emission to diagnose Ti and x-ray emission to diagnose Te. The Kr dopant serves as an optically-thin tracer for Te measurements via K-shell spectroscopy, while the Xe dopant enhances radiation losses and serves as an energy sink due to ionization. Important results include the observation of an order-of-magnitude increase in areal density with a low concentration of Xe, the observation of double-peaked Ti and x-ray emission time profiles indicative of separate shock and compression phases, and generally good agreement with hydrodynamic simulations of the temperature histories. We describe the experiments, the results, and the supporting hydrodynamics simulations.

  2. Tunability in electron transport of molybdenum chalcogenide nanowires by theoretical prediction

    NASA Astrophysics Data System (ADS)

    Akdim, Brahim; Pachter, Ruth; Vaia, Richard A.

    2014-11-01

    Transition metal chalcogenide nanowires could comprise an alternative for nanoelectronics application, yet this class of materials is not well-characterized. Here we predict tunability in I-V characteristics of MoX (X = S, Se) nanowires, dependent on chalcogen atom, Li doping, type of electrode, and morphology. We show an intrinsic negative differential resistance (NDR)-like behavior for Mo6S6 nanowires, explained by bands mismatch in the electronic structure calculated by density functional theory (DFT) within the non-equilibrium Green's function formalism. The NDR-like behavior is suppressed upon Li intercalation or for gold leads. The electron transport results are based on optimized configurations using a non-empirical London dispersion-corrected DFT functional.

  3. Spin-dependent electron transport in zinc- and manganese-doped adenine molecules

    SciTech Connect

    Simchi, Hamidreza; Esmaeilzadeh, Mahdi Mazidabadi, Hossein

    2014-01-28

    The spin-dependent electron transport properties of zinc- and manganese-doped adenine molecules connected to zigzag graphene leads are studied in the zero bias regime using the non-equilibrium Green's function method. The conductance of the adenine molecule increased and became spin-dependent when a zinc or manganese atom was doped into the molecules. The effects of a transverse electric field on the spin-polarization of the transmitted electrons were investigated and the spin-polarization was controlled by changing the transverse electric field. Under the presence of a transverse electric field, both the zinc- and manganese-doped adenine molecules acted as spin-filters. The maximum spin-polarization of the manganese-doped adenine molecule was greater than the molecule doped with zinc.

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

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

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

  5. AC transport and full-counting statistics of molecular junctions in the weak electron-vibration coupling regime

    NASA Astrophysics Data System (ADS)

    Ueda, A.; Utsumi, Y.; Tokura, Y.; Entin-Wohlman, O.; Aharony, A.

    2017-03-01

    The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule gives rise to distinct features in the electronic transport properties on one hand and to nonequilibrium features in the vibrations' properties, e.g., their population, on the other. Here we explore theoretically a generic model for a molecular junction biased by an arbitrary dc voltage in the weak-coupling regime. We succinctly summarize parts of our past work related to the signature of the electron-vibration interaction on the full-counting statistics of the current fluctuations (i.e., the cumulant generating-function of the current correlations). In addition, we provide a novel account of the response to an ac field exerted on the junction (on top of the dc bias voltage); in particular, we study the nonequilibrium distribution and the displacement fluctuations of the vibrational modes. Remarkably, we find a behavior pattern that cannot be accounted for by classical forced oscillations. The calculations use the technique of nonequilibrium Green's functions and treat the electron-vibration coupling in perturbation theory, within the random-phase approximation when required.

  6. Non-Equilibrium Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Ciccotti, Giovanni; Kapral, Raymond; Sergi, Alessandro

    Statistical mechanics provides a well-established link between microscopic equilibrium states and thermodynamics. If one considers systems out of equilibrium, the link between microscopic dynamical properties and non-equilibrium macroscopic states is more difficult to establish [1,2]. For systems lying near equilibrium, linear response theory provides a route to derive linear macroscopic laws and the microscopic expressions for the transport properties that enter the constitutive relations. If the system is displaced far from equilibrium, no fully general theory exists to treat such systems. By restricting consideration to a class of non-equilibrium states which arise from perturbations (linear or non-linear) of an equilibrium state, methods can be developed to treat non-equilibrium states. Furthermore, non-equilibrium molecular dynamics (NEMD) simulation methods can be devised to provide estimates for the transport properties of these systems.

  7. RHIC electron lens beam transport system design considerations

    SciTech Connect

    Luo, Y.; Heimerle, M.; Fischer, W.; Pikin, A.; Beebe, E.; Bruno, D.; Gassner, D.; Gu, X.; Gupta, R. C.; Hock, J.; Jain, A.; Lambiase, R.; Mapes, M.; Meng, W.; Montag, C.; Oerter, B.; Okamura, M.; Raparia, D.; Tan, Y.; Than, R.; Tuozzolo, J.; Zhang, W.

    2010-08-03

    To apply head-on beam-beam compensation for RHIC, two electron lenses are designed and will be installed at IP6 and IP8. Each electron lens has several sub-systems, including electron gun, electron collector, superconducting main solenoid (SM), diagnostics system and power supply system. In addition to these systems, beam transport system which can transport electron beam from electron gun side to collector side is also needed.

  8. Electronic transport properties of molecular junctions based on the direct binding of aromatic ring to electrodes

    NASA Astrophysics Data System (ADS)

    Lan, Tran Nguyen

    2014-01-01

    We have used the non-equilibrium Green's function in combination with the density functional theory to investigate the quantum transport properties of the molecular junctions including a terminated benzene ring directly coupled to surface of metal electrodes (physisorption). The other side of molecule was connected to electrode via thiolate bond (chemisorption). Two different electrodes have been studied, namely Cu and Al. Rectification and negative differential resistance behavior have been observed. We found that the electron transport mechanism is affected by the nature of benzene-electrode coupling. In other words, the transport mechanism depends on the nature of metallic electrode. Changing from sp- to sd-metallic electrode, the molecular junction changes from the Schottky to p-n junction-like diode. The transmission spectra, projected density of state, molecular projected self-consistent Hamiltonian, transmission eigenchannel, and Muliken population have been analyzed for explanation of electronic transport properties. Understanding the transport mechanism in junction having direct coupling of π-conjugate to electrode will be useful to design the future molecular devices.

  9. Unified fluid model analysis and benchmark study for electron transport in gas and liquid analogs

    NASA Astrophysics Data System (ADS)

    Garland, N. A.; Cocks, D. G.; Boyle, G. J.; Dujko, S.; White, R. D.

    2017-07-01

    The interaction of plasmas with liquids requires an understanding of charged particle transport in both the gaseous and liquid phases. In this study we present a generalized fluid-equation framework to describe bulk electron transport in both gaseous and non-polar liquid environments under non-hydrodynamic non-equilibrium conditions. The framework includes liquid structural effects through appropriate inclusion of coherent scattering effects and adaption of swarm data to account for the modification to the scattering environment present in such systems. In the limit of low-densities it reduces to the traditional gas-phase fluid-equation model. Using a higher-order fluid model (four moments), it is shown that by applying steady state electron swarm data in both the gaseous and liquid phases, to close the system of equations and evaluate collisional rates, an improvement in macroscopic electron transport results over popular existing assumptions used. The failure of the local mean energy approximation in fluid models to accurately describe complex spatial oscillatory structures in both the gaseous and liquid phases is discussed in terms of the spatial variation of the electron distribution function itself.

  10. A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer

    NASA Astrophysics Data System (ADS)

    Gao, Lijuan; Yang, Zhao-Di; Zhang, Guiling

    2017-06-01

    The geometries, electronic and electron transport properties of a series of functionalized MoS2 monolayers were investigated using density-functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. n-Propyl, n-trisilicyl, phenyl, p-nitrophenyl and p-methoxyphenyl are chosen as electron-donating groups. The results show covalent functionalization with electron-donating groups could make a transformation from typical semiconducting to metallic properties for appearance of midgap level across the Fermi level (Ef). The calculations of transport properties for two-probe devices indicate that conductivities of functionalized systems are obviously enhanced relative to pristine MoS2 monolayer. Grafted groups contribute to the major transport path and play an important role in enhancing conductivity. The NDR effect is found. The influence of grafted density is also studied. Larger grafted density leads to wider bandwidth of midgap level, larger current response of I-V curves and larger current difference between peak and valley.

  11. Asymmetric Electron Transport at Monolayer-Bilayer Heterojunctions of Epitaxial Graphene

    SciTech Connect

    Li, An-Ping; Clark, Kendal W; Zhang, Xiaoguang; Gu, Gong; He, Guowei; Feenstra, Randall

    2014-01-01

    The symmetry of the graphene honeycomb lattice is a key element determining many of graphene s unique electronic properties, such as the linear energy-momentum dispersion and the suppressed backscattering 1,2. However, line defects in large-scale epitaxial graphene films, such as grain boundaries, edges, surface steps, and changes in layer thickness, often break the sublatttice symmetry and can impact transport properties of graphene profoundly 3-6. Here we report asymmetric electron transport upon polarity reversal at individual monolayer-bilayer (ML-BL) boundaries in epitaxial graphene on SiC (0001), revealed by scanning tunneling potentiometry. A greater voltage drop is observed when the current flows from BL to ML graphene than in the reverse direction, and the difference remains nearly unchanged with increasing current. This is not a typical nonlinear conductance due to electron transmission through an asymmetric potential. Rather, it indicates the opening of a dynamic energy gap at the Fermi energy due to the Coulomb interaction between the injected nonequilibrium electron density and the pseudospin polarized Friedel oscillation charge density at the boundary. This intriguing heterojunction transport behavior opens a new avenue towards novel quantum functions such as quantum switching.

  12. Bond breaks of nucleotides by dissociative electron transfer of nonequilibrium prehydrated electrons: a new molecular mechanism for reductive DNA damage.

    PubMed

    Wang, Chun-Rong; Nguyen, Jenny; Lu, Qing-Bin

    2009-08-19

    DNA damage is a central mechanism in the pathogenesis and treatment of human diseases, notably cancer. Little is known about reductive DNA damage in causing genetic mutations during oncogenesis and killing cancer cells during radiotherapy. The prehydrated electron (e(-)(pre)) has the highest yield among all the radicals generated in cells during ionizing radiation and has subpicosecond lifetimes (10(-13) s) and energies below 0 eV, but its role in DNA damage is unknown. In this work, our real-time measurements by femtosecond time-resolved laser spectroscopy have revealed that while adenine and cytosine can effectively trap an e(-)(pre) to form stable anions, thymidine and especially guanine are highly susceptible to dissociative electron transfer of e(-)(pre), leading to bond dissociation in DNA. Our finding demonstrates a dissociative electron transfer pathway for reductive DNA damage that might be related to various diseases such as cancer and stroke. Moreover, this finding challenges the conventional notion that damage to the genome is mainly induced by the oxidizing OH* radical and might eventually lead to improved radiotherapy of cancer and radioprotection of humans.

  13. Electron Transport through Porphyrin Molecular Junctions

    NASA Astrophysics Data System (ADS)

    Zhou, Qi

    The goal of this work is to study the properties that would affect the electron transport through a porphyrin molecular junction. This work contributes to the field of electron transport in molecular junctions in the following 3 aspects. First of all, by carrying out experiments comparing the conductance of the iron (III) porphyrin (protected) and the free base porphyrin (protected), it is confirmed that the molecular energy level broadening and shifting occurs for porphyrin molecules when coupled with the metal electrodes, and this level broadening and shifting plays an important role in the electron transport through molecular junctions. Secondly, by carrying out an in-situ deprotection of the acetyl-protected free base porphyrin molecules, it is found out that the presence of acetyl groups reduces the conductance. Thirdly, by incorporating the Matrix-assisted laser desorption/ionization (MALDI) spectrum and the in-situ deprotection prior to formation of molecular junctions, it allows a more precise understanding of the molecules involved in the formation of molecular junctions, and therefore allows an accurate analysis of the conductance histogram. The molecules are prepared by self-assembly and the junctions are formed using a Scanning Tunneling Microscopy (STM) molecular break junction technique. The porphyrin molecules are characterized by MALDI in solution before self-assembly to a gold/mica substrate. The self-assembled monolayers (SAMs) of porphyrins on gold are characterized by Ultraviolet-visible (UV-Vis) reflection spectroscopy to confirm that the molecules are attached to the substrate. The SAMs are then characterized by Angle-Resolved X-ray photoelectron spectroscopy (ARXPS) to determine the thickness and the average molecular orientation of the molecular layer. The electron transport is measured by conductance-displacement (G-S) experiments under a given bias (-0.4V). The conductance value of a single molecule is identified by a statistical analysis

  14. Magnetospheric models for electron acceleration and transport in the heliosphere

    NASA Technical Reports Server (NTRS)

    Cooper, J. F.; Baker, D. N.

    1993-01-01

    Electron transport and acceleration processes in the earth's magnetosphere have correspondences to analogous processes affecting electrons in the solar magnetosphere (i.e., heliosphere). Energetic electrons in planetary magnetospheres and the heliosphere are test particles probing transport and acceleration dynamics with minimal effects on dominant magnetic field configurations. Parallels are discussed relating to electron entry into the magnetospheres from interplanetary and interstellar space, circulatory transport processes, and acceleration by electric fields in boundary regions including shocks and magnetotails.

  15. Non-equilibrium and equilibrium sorption with a linear-sorption isotherm during mass transport through an infinite, porous medium: some analytical solutions

    SciTech Connect

    Carnahan, C.L.; Remer, J.S.

    1981-04-01

    Analytical solutions have been developed for the problem of solute transport in a steady, three dimensional field of groundwater flow with non-equilibrium mass transfer of a radioactive species between fluid and solid phases and with anisotropic hydrodynamic dispersion. Interphase mass transport is described by a linear rate expression. Solutions are presented also for the case of equilibrium distribution of solute between fluid and solid phases. Three types of release from a point source were considered: instantaneous release of a finite mass of solute, continuous release at an exponentially decaying rate, and release for a finite period of time. Graphical displays of computational results for point-source solutions show the expected variation of sorptive retardation effects progressing from the case of no sorption, through several cases of non-equilibrium sorption, to the case of equilibrium sorption. The point-source solutions can be integrated over finite regions of a space to provide analytical solutions for regions of solute release having finite spatial extents and various geometrical shapes, thus considerably extending the utility of the point-source solutions.

  16. Nonequilibrium Molecular Dynamics Simulations of Steady-State Heat and Mass Transport in Condensation. II. Transfer Coefficients.

    PubMed

    Røsjorde, A.; Kjelstrup, S.; Bedeaux, D.; Hafskjold, B.

    2001-08-01

    We present coefficients for transfer of heat and mass across the liquid-vapor interface of a one-component fluid. The coefficients are defined for the Gibbs surface from nonequilibrium thermodynamics and determined by nonequilibrium molecular dynamics simulations. The main conductivity coefficients are found to become large near the critical point, consistent with the disappearance of the surface in this limit. The resistivities of transfer found by molecular dynamics simulations are compared to the values predicted by kinetic theory. The main resistivity to heat transfer is found to agree from the triple point to about halfway to the critical point. The resistivity to mass transfer was used to determine the condensation coefficient, which was found to be practically constant with a value of about 0.82. The resistivity coupling coefficient predicted by simulations also agrees with values predicted by kinetic theory from the triple point until about halfway to the critical point. Copyright 2001 Academic Press.

  17. Molecular dynamics study of non-equilibrium energy transport from a cylindrical track: Part II. Spike models for sputtering yield

    NASA Astrophysics Data System (ADS)

    Bringa, E. M.; Johnson, R. E.; Dutkiewicz, Ł .

    1999-05-01

    Thermal spike models have been used to calculate the yields for electronic sputtering of condensed-gas solids by fast ions. In this paper molecular dynamics (MD) calculations are carried out to describe the evolution of solid Ar and O 2 following the excitation of a cylindrical track in order to test spike models. The calculated sputtering yields were found to depend linearly on the energy deposition per unit path length, d E/d x, at the highest d E/d x. This is in contrast to the spike models and the measured yields for a number of condensed-gas solids which depend quadratically on d E/d x at high d E/d x. In paper I [E.M. Bringa, R.E. Johnson, Nucl. Instr. and Meth. B 143 (1998) 513] we showed that the evolution of energy from the cylindrical track was, typically, not diffusive, as assumed in the spike models. Here we show that it is the description of the radial transport and the absence of energy transport to the surface, rather than the treatment of the ejection process, that accounts for the difference between the analytic spike models and the MD calculations. Therefore, the quadratic dependence on d E/d x of the measured sputtering yield reflects the nature of the energizing process rather than the energy transport. In this paper we describe the details of the sputtering process and compare the results here for crystalline samples to the earlier results for amorphous solids.

  18. Ion age transport: developing devices beyond electronics

    NASA Astrophysics Data System (ADS)

    Demming, Anna

    2014-03-01

    There is more to current devices than conventional electronics. Increasingly research into the controlled movement of ions and molecules is enabling a range of new technologies. For example, as Weihua Guan, Sylvia Xin Li and Mark Reed at Yale University explain, 'It offers a unique opportunity to integrate wet ionics with dry electronics seamlessly'. In this issue they provide an overview of voltage-gated ion and molecule transport in engineered nanochannels. They cover the theory governing these systems and fabrication techniques, as well as applications, including biological and chemical analysis, and energy conversion [1]. Studying the movement of particles in nanochannels is not new. The transport of materials in rock pores led Klinkenberg to describe an analogy between diffusion and electrical conductivity in porous rocks back in 1951 [2]. And already in 1940, Harold Abramson and Manuel Gorin noted that 'When an electric current is applied across the living human skin, the skin may be considered to act like a system of pores through which transfer of substances like ragweed pollen extract may be achieved both by electrophoretic and by diffusion phenomena' [3]. Transport in living systems through pore structures on a much smaller scale has attracted a great deal of research in recent years as well. The selective transport of ions and small organic molecules across the cell membrane facilitates a number of functions including communication between cells, nerve conduction and signal transmission. Understanding these processes may benefit a wide range of potential applications such as selective separation, biochemical sensing, and controlled release and drug delivery processes. In Germany researchers have successfully demonstrated controlled ionic transport through nanopores functionalized with amine-terminated polymer brushes [4]. The polymer nanobrushes swell and shrink in response to changes in temperature, thus opening and closing the nanopore passage to ionic

  19. Electron transport through magnetic quantum point contacts

    NASA Astrophysics Data System (ADS)

    Day, Timothy Ellis

    Spin-based electronics, or spintronics, has generated a great deal of interest as a possible next-generation integrated circuit technology. Recent experimental and theoretical work has shown that these devices could exhibit increased processing speed, decreased power consumption, and increased integration densities as compared with conventional semiconductor devices. The spintronic device that was designed, fabricated, and tested throughout the course of this work aimed to study the generation of spin-polarized currents in semiconductors using magnetic fringe fields. The device scheme relied on the Zeeman effect in combination with a quantum mechanical barrier to generate spin-polarized currents. The Zeeman effect was used to break the degeneracy of spin-up and spin-down electrons and the quantum mechanical potential to transmit one while rejecting the other. The design was dictated by the drive to maximize the strength of the magnetic fringe field and in turn maximize the energy separation of the two spin species. The device was fabricated using advanced techniques in semiconductor processing including electron beam lithography and DC magnetron sputtering. Measurements were performed in a 3He cryostat equipped with a superconducting magnet at temperatures below 300 mK. Preliminary characterization of the device revealed magnetoconductance oscillations produced by the effect of the transverse confining potential on the density of states and the mobility. Evidence of the effect of the magnetic fringe fields on the transport properties of electrons in the device were observed in multiple device measurements. An abrupt washout of the quantized conductance steps was observed over a minute range of the applied magnetic field. The washout was again observed as electrons were shifted closer to the magnetic gates. In addition, bias spectroscopy demonstrated that the washout occurred despite stronger electron confinement, as compared to a non-magnetic split-gate. Thus, the

  20. PGR5-PGRL1-Dependent Cyclic Electron Transport Modulates Linear Electron Transport Rate in Arabidopsis thaliana.

    PubMed

    Suorsa, Marjaana; Rossi, Fabio; Tadini, Luca; Labs, Mathias; Colombo, Monica; Jahns, Peter; Kater, Martin M; Leister, Dario; Finazzi, Giovanni; Aro, Eva-Mari; Barbato, Roberto; Pesaresi, Paolo

    2016-02-01

    Plants need tight regulation of photosynthetic electron transport for survival and growth under environmental and metabolic conditions. For this purpose, the linear electron transport (LET) pathway is supplemented by a number of alternative electron transfer pathways and valves. In Arabidopsis, cyclic electron transport (CET) around photosystem I (PSI), which recycles electrons from ferrodoxin to plastoquinone, is the most investigated alternative route. However, the interdependence of LET and CET and the relative importance of CET remain unclear, largely due to the difficulties in precise assessment of the contribution of CET in the presence of LET, which dominates electron flow under physiological conditions. We therefore generated Arabidopsis mutants with a minimal water-splitting activity, and thus a low rate of LET, by combining knockout mutations in PsbO1, PsbP2, PsbQ1, PsbQ2, and PsbR loci. The resulting Δ5 mutant is viable, although mature leaves contain only ∼ 20% of wild-type naturally less abundant PsbO2 protein. Δ5 plants compensate for the reduction in LET by increasing the rate of CET, and inducing a strong non-photochemical quenching (NPQ) response during dark-to-light transitions. To identify the molecular origin of such a high-capacity CET, we constructed three sextuple mutants lacking the qE component of NPQ (Δ5 npq4-1), NDH-mediated CET (Δ5 crr4-3), or PGR5-PGRL1-mediated CET (Δ5 pgr5). Their analysis revealed that PGR5-PGRL1-mediated CET plays a major role in ΔpH formation and induction of NPQ in C3 plants. Moreover, while pgr5 dies at the seedling stage under fluctuating light conditions, Δ5 pgr5 plants are able to survive, which underlines the importance of PGR5 in modulating the intersystem electron transfer.

  1. Effect of H2 and NH3 Adsorption on Electronic Transport Properties of SiC Nanowires: A DFT Analysis

    NASA Astrophysics Data System (ADS)

    Vasumathi, R.; Thayumanavan, A.; Sriram, S.

    2017-02-01

    Silicon carbide (SiC) nanowire structures with and without hydrogen (H2) and ammonia (NH3) molecules have been constructed and optimized using density functional theory to study their electronic and transport properties. The adsorption energies calculated for the SiC nanowire structures reveal that the adsorption process of H2 and NH3 molecules is endothermic in nature. Nonequilibrium Green's function transport theory is employed to study the electronic transport properties of the SiC nanowire devices with and without H2 and NH3 molecules. The voltage-current (V-I) characteristic shows negative differential resistance (NDR) behavior for all the SiC nanowire devices when bias voltage is applied. It is inferred that the NDR behavior is due to shift of quasibound states near the Fermi level because of the applied bias voltage. This observed NDR behavior may be useful for fabrication of nanoelectronic devices.

  2. Effect of H2 and NH3 Adsorption on Electronic Transport Properties of SiC Nanowires: A DFT Analysis

    NASA Astrophysics Data System (ADS)

    Vasumathi, R.; Thayumanavan, A.; Sriram, S.

    2017-07-01

    Silicon carbide (SiC) nanowire structures with and without hydrogen (H2) and ammonia (NH3) molecules have been constructed and optimized using density functional theory to study their electronic and transport properties. The adsorption energies calculated for the SiC nanowire structures reveal that the adsorption process of H2 and NH3 molecules is endothermic in nature. Nonequilibrium Green's function transport theory is employed to study the electronic transport properties of the SiC nanowire devices with and without H2 and NH3 molecules. The voltage-current ( V- I) characteristic shows negative differential resistance (NDR) behavior for all the SiC nanowire devices when bias voltage is applied. It is inferred that the NDR behavior is due to shift of quasibound states near the Fermi level because of the applied bias voltage. This observed NDR behavior may be useful for fabrication of nanoelectronic devices.

  3. Effects of Cu deficiency on photosynthetic electron transport

    SciTech Connect

    Droppa, M.; Terry, N.; Horvath, G.

    1984-04-01

    The role of copper (Cu) in photosynthetic electron transport was explored by using Cu deficiency in sugar beet as an experimental approach. Copper influenced electron transport at two sites in addition to plastocyanin. Under mild deficiency (0.84 nmol of Cu per cm/sup 2/ of leaf area), electron transport between the two photosystems (PS) is inhibited but not electron transport within PS I or PS II measured separately. The chlorophyll/plastoquinone ratio was normal in Cu-deficient plants. However, the breakpoint in the Arrhenius plot of electron transport was shifted towards a higher temperature. It is concluded that Cu is necessary to maintain the appropriate membrane fluidity to ensure the mobility of plastoquinone molecules to transfer electrons between the two photosystems. Under severe deficiency (0.22 nmol of Cu per cm/sup 2/ of leaf area) both PS II and PS I electron transports were inhibited and to the same extent. PS II electron transport activity could not be restored by adding artifical electron donors. Polypeptides with M/sub r/s of 28,000 and 13,500 were missing in Cu-deficient chloroplast membranes. In PS II particles prepared from normal chloroplasts of spinach, 2 atoms of Cu per reaction center are present. We conclude that Cu influences PS II electron transport either directly, by participation in electron transfer as a constituent of an electron carrier, or indirectly, via the polypeptide composition of the membrane in the PS II complex.

  4. Modulation of the electronic transport properties of silicon nanotubes via hydrogenation ratio

    NASA Astrophysics Data System (ADS)

    Yamacli, Serhan

    2016-12-01

    In this work, electronic transport properties of hydrogenated silicon nanotubes (SiNTs) are studied using first-principles methods. Metallic (4, 4) and (7, 7) SiNTs are simulated using density functional theory combined with non-equilibrium Green’s function formalism. The current-voltage characteristics of these nanotubes are obtained for various hydrogenation ratios considering that hydrogenation provides stability to SiNT structures as studied in the literature. The transmission spectra of the investigated SiNT structures are also given and discussed in order to analyse and extend the obtained current-voltage behaviours. It is shown that the electronic transport properties of SiNTs can be modulated by their hydrogenation ratio and the same type of SiNT shows conducting, non-conducting and negative differential resistance characteristic with different hydrogenation ratios. Obtained results show that the electronic transport behaviours of SiNTs can be adjusted flexibly with hydrogenation which opens new possibilities to SiNT circuit design.

  5. Electronic Transport in Novel Graphene Nanostructures

    NASA Astrophysics Data System (ADS)

    Gannett, William Joy

    Graphene, a single sheet of sp2-bonded carbon atoms, is a two-dimensional material with an array of unique electronic, chemical, and mechanical properties. Applications including high performance transistors, chemical sensors, and composite materials have already been demonstrated. The introduction of chemical vapor deposition growth of monolayer graphene was an important step towards scalability of such devices. In addition to scalability, the exploration and application of these properties require the fabrication of high quality devices with low carrier scattering. They also require the development of unique geometries and materials combinations to exploit the highly tunable nature of graphene. This dissertation presents the synthesis of materials, fabrication of devices, and measurement of those devices for three previously unexplored types of graphene devices. The first type of device is a field effect transistor made from chemical vapor deposited (CVD) graphene on hexagonal boron nitride (hBN) substrates. We demonstrate a significant improvement in carrier mobility from hBN substrates and are able to explore the sources of scattering in CVD graphene. The second type of device, fluorinated graphene transistors, allows us to examine doping and disorder effects from fluorination of the graphene crystal as well as electronic transport through unfluorinated folds in the graphene. With the third type of device we demonstrate a new route to graphene nanoribbon devices using both hBN flakes and BN nanotubes that may reduce disorder and allow precise measurements of quantum phenomena in graphene nanoribbons.

  6. Quantum electron transport in magnetically entangled subbands

    NASA Astrophysics Data System (ADS)

    Mayer, William; Vitkalov, Sergey; Bykov, A. A.

    2017-07-01

    Transport properties of highly mobile two-dimensional (2D) electrons in symmetric GaAs quantum wells with two populated subbands placed in tilted magnetic fields are studied at high temperatures. Quantum positive magnetoresistance (QPMR) and magneto-intersubband resistance oscillations (MISO) are observed in quantizing magnetic fields, B⊥, applied perpendicular to the 2D layer. QPMR displays contributions from electrons with considerably different quantum lifetimes, τq(1 ,2 ), confirming the presence of two subbands in the studied system. MISO evolution with B⊥ agrees with the obtained quantum scattering times only if an additional reduction of the MISO magnitude is applied at small magnetic fields. This indicates the presence of a yet unknown mechanism leading to MISO damping. Application of an in-plane magnetic field produces a strong decrease of both QPMR and MISO magnitude. The reduction of QPMR is explained by spin splitting of Landau levels indicating a g factor, g ≈0.4 , which is considerably less than the g factor found in GaAs quantum well with a single subband populated. In contrast to QPMR, the decrease of MISO magnitude is largely related to the in-plane magnetic field induced entanglement between quantum levels in different subbands that, in addition, increases the MISO period.

  7. Electron scattering and transport in liquid argon

    SciTech Connect

    Boyle, G. J.; Cocks, D. G.; White, R. D.; McEachran, R. P.

    2015-04-21

    The transport of excess electrons in liquid argon driven out of equilibrium by an applied electric field is revisited using a multi-term solution of Boltzmann’s equation together with ab initio liquid phase cross-sections calculated using the Dirac-Fock scattering equations. The calculation of liquid phase cross-sections extends previous treatments to consider multipole polarisabilities and a non-local treatment of exchange, while the accuracy of the electron-argon potential is validated through comparison of the calculated gas phase cross-sections with experiment. The results presented highlight the inadequacy of local treatments of exchange that are commonly used in liquid and cluster phase cross-section calculations. The multi-term Boltzmann equation framework accounting for coherent scattering enables the inclusion of the full anisotropy in the differential cross-section arising from the interaction and the structure factor, without an a priori assumption of quasi-isotropy in the velocity distribution function. The model, which contains no free parameters and accounts for both coherent scattering and liquid phase screening effects, was found to reproduce well the experimental drift velocities and characteristic energies.

  8. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Electronic Transport Calculations Using Maximally-Localized Wannier Functions

    NASA Astrophysics Data System (ADS)

    Wang, Neng-Ping

    2011-01-01

    I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functional theory (DFT). The DFT eigenvectors are then transformed into a set of maximally localized Wannier functions (MLWFs) [N. Marzari and D. Vanderbilt, Phys. Rev. B 56 (1997) 12847]. The MLWFs are used as a minimal basis set to obtain the Hamitonian matrices of the scattering region and the adjacent leads, which are needed for transport calculation using the nonequilibrium Green's function formalism. The coupling of the scattering region to the semi-infinite leads is described by the self-energies of the leads. Using the nonequilibrium Green's function method, one calculates self-consistently the charge distribution of the system under bias and evaluates the transmission and current through the system. To solve the Poisson equation within the scheme of MLWFs I introduce a computationally efficient method. The method is applied to a molecular hydrogen contact in two transition metal monatomic wires (Cu and Pt). It is found that for Pt the I-V characteristics is approximately linear dependence, however, for Cu the I-V characteristics manifests a linear dependence at low bias voltages and exhibits apparent nonlinearity at higher bias voltages. I have also calculated the transmission in the zero bias voltage limit for a single CO molecule adsorbed on Cu and Pt monatomic wires. While a chemical scissor effect occurs for the Cu monatomic wire with an adsorbed CO molecule, it is absent for the Pt monatomic wire due to the contribution of d-orbitals at the Fermi energy.

  9. Electronic transport through carbon nanotubes - effect of contacts, topological defects, dopants and chemisorbed impurities

    SciTech Connect

    Maiti, A; Hoekstra, J; Andzelm, J; Govind, N; Ricca, A; Svizhenko, A; Mehrez, H; Anantram, M P

    2005-02-11

    Electronics based on carbon nanotubes (CNT) has received a lot of attention recently because of its tremendous application potential, such as active components and interconnects in nanochips, nanoelectromechanical systems (NEMS), display devices, and chemical and biological sensors. However, as with most nanoelectronic systems, successful commercial deployment implies structural control at the molecular level. To this end, it is clearly necessary to understand the effect of contacts, topological defects, dopants, and chemisorbed atoms and molecules on the electronic transport through CNT's. This paper summarizes our computational efforts to address some of the above questions. Examples include: wetting properties and bonding strength of metal contacts on the CNT surface, the effect of Stone-Wales defects on the chemisorption of O{sub 2} and NH3, and how such chemisorbed species and defects effect the electronic transmission and conductance. Our approach is based on first-principles density functional theory (DFT) to compute equilibrium structures, and nonequilibrium Green's function (NEGF) methods, using both DFT and semi-empirical tight-binding formalisms, for computing electronic transport properties.

  10. Theory of charge transport in molecular junctions: Role of electron correlation

    NASA Astrophysics Data System (ADS)

    Chang, Yao-Wen; Jin, Bih-Yaw

    2017-04-01

    We extend the quasi-particle renormalized perturbation theory developed in our previous work [Y.-W. Chang and B.-Y. Jin, J. Chem. Phys. 141, 064111 (2014)] based on nonequilibrium Green's function techniques to study the effects of electron correlation on the charge transport process in molecular junctions. In this formalism, the single-impurity Anderson's model is used as the zeroth-order Hamiltonian of each channel orbital, and the inter-channel interactions are treated by perturbation corrections. Within this scheme, the on-channel Coulomb repulsion and the single-particle spectral line-broadening can be incorporated in the zeroth-order approximation, and thus the Coulomb blockade and coherent tunneling through individual channels can be described properly. Beyond the zeroth-order description, electron correlation can be included through the self-energy corrections in the forms of the second-Born approximation and the GW approximation. The effects of electron correlation on molecular junctions are manifested as the orbital energy correction, correlated transport process, and collisional line-broadening. As an application, we have applied the present formalism to phenyl-based molecular junctions described by the Pariser-Parr-Pople Hamiltonian. The signatures of electron correlation in the simulated current-voltage curves are identified and discussed.

  11. Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases

    NASA Astrophysics Data System (ADS)

    Nakano, Hiroshi; Sato, Hirofumi

    2017-04-01

    A new theoretical method to study electron transfer reactions in condensed phases is proposed by introducing the mean-field approximation into the constrained density functional theory/molecular mechanical method with a polarizable force field (CDFT/MMpol). The method enables us to efficiently calculate the statistically converged equilibrium and nonequilibrium free energies for diabatic states in an electron transfer reaction by virtue of the mean field approximation that drastically reduces the number of CDFT calculations. We apply the method to the system of a formanilide-anthraquinone dyad in dimethylsulfoxide, in which charge recombination and cis-trans isomerization reactions can take place, previously studied by the CDFT/MMpol method. Quantitative agreement of the driving force and the reorganization energy between our results and those from the CDFT/MMpol calculation and the experimental estimates supports the utility of our method. The calculated nonequilibrium free energy is analyzed by its decomposition into several contributions such as those from the averaged solute-solvent electrostatic interactions and the explicit solvent electronic polarization. The former contribution is qualitatively well described by a model composed of a coarse-grained dyad in a solution in the linear response regime. The latter contribution reduces the reorganization energy by more than 10 kcal/mol.

  12. Electron transport chain defects in heart failure.

    PubMed

    Casademont, Jordi; Miró, Oscar

    2002-04-01

    In recent years, the possibility that disorders of cardiac metabolism play a role in the mechanisms that lead to ventricular dilatation and dysfunction in heart failure has attracted much attention. Electron transport chain is constituted by a series of multimeric protein complexes, located in the inner mitochondrial membranes, whose genes are distributed over both nuclear and mitochondrial DNA. Its normal function is essential to provide the energy for cardiac function. Many studies have described abnormalities in mitochondrial DNA genes encoding for electron transport chain (ETC) in dilated cardiomyopathies. In some cases, heart failure is one more or less relevant symptom among other multisystem manifestations characteristic of mitochondrial encephalomyopathies, being heart failure imputable to a primary mitochondrial disease. In the case of idiopathic dilated cardiomyopathies (IDC), many mitochondrial abnormalities have also been described using hystological, biochemical or molecular studies. The importance of such findings is under debate. The great variability in the mitochondrial abnormalities described has prompted the proposal that mitochondrial dysfunction could be a secondary phenomenon in IDC, and not a primary one. Among other possible explanations for such findings, the presence of an increased oxidative damage due to a free radical excess has been postulated. In this setting, the dysfunction of ETC could be a consequence, but also a cause of the presence of an increased free radical damage. Independently of its origin, ETC dysfunction may contribute to the persistence and worsening of heart failure. If this hypothesis, still to be proven, was certain, the modulation of cardiac metabolism could be an interesting approach to treat IDC. The precise mechanisms that lead to ventricular dilatation and dysfunction in heart failure are still nowadays poorly understood. Circumstances such as cytotoxic insults, viral infections, immune abnormalities

  13. Structural, electronic, mechanical, and transport properties of phosphorene nanoribbons: Negative differential resistance behavior

    NASA Astrophysics Data System (ADS)

    Maity, Ajanta; Singh, Akansha; Sen, Prasenjit; Kibey, Aniruddha; Kshirsagar, Anjali; Kanhere, Dilip G.

    2016-08-01

    Structural, electronic, mechanical, and transport properties of two different types of phosphorene nanoribbons are calculated within the density functional theory and nonequilibrium Green's function formalisms. Armchair nanoribbons turn out to be semiconductors at all widths considered. Zigzag nanoribbons are metallic in their layer-terminated structure, but undergo Peierls-like transition at the edges. Armchair nanoribbons have smaller Young's modulus compared to a monolayer, while zigzag nanoribbons have larger Young's modulus. Edge reconstruction further increases the Young's modulus of zigzag nanoribbons. A two-terminal device made of zigzag nanoribbons show negative differential resistance behavior that is robust with respect to edge reconstruction. We have also calculated the I -V characteristics for two nonzero gate voltages. The results show that the zigzag nanoribbons display strong p -type character.

  14. Designing a beam transport system for RHIC's electron lens

    SciTech Connect

    Gu, X.; Pikin, A.; Okamura, M.; Fischer, W.; Luo, Y.; Gupta, R.; Hock, J.; Raparia, D.

    2011-03-28

    We designed two electron lenses to apply head-on beam-beam compensation for RHIC; they will be installed near IP10. The electron-beam transport system is an important subsystem of the entire electron-lens system. Electrons are transported from the electron gun to the main solenoid and further to the collector. The system must allow for changes of the electron beam size inside the superconducting magnet, and for changes of the electron position by 5 mm in the horizontal- and vertical-planes.

  15. Charge Transport Characterization of Novel Electronic Materials.

    NASA Astrophysics Data System (ADS)

    Marcy, Henry Orlando, 5th.

    1990-01-01

    The work presented includes analysis of electronic transport data and related measurements for the following types of materials: molecular metals and conducting polymers based upon phthalocyanine (Pc) building blocks, new composites of conducting polymers with inorganic polymeric and layered materials, and both bulk and thin film samples of the high -T_{rm c} ceramic superconductors. To successfully study such a wide spectrum of materials, the charge transport instrumentation has evolved into multiple computer-controlled experimental arrangements which process data for temperature dependent ac and dc conductivity, thermoelectric power, critical current density, and other measurements, over the temperature range of 1.5 K to 400 K. The phthalocyanine-based molecular metals and conducting polymers exhibit some of the highest reported conductivities for environmentally stable organic conductors, and possess a unique structure which is inherently resistant to large structural transformations upon donor/acceptor doping. These properties are demonstrated primarily by results for Ni(Pc)(ClO_4) _{rm y} and { (Si(Pc)O) X_{rm y}}_{rm n}. The rigidly-enforced structure of the latter system of materials allows for controllable tuning of the band-filling and hence, the charge transport properties of an organic conductor, from insulating to metal-like behavior, without any major structural alterations of the polymeric backbone. Other types of polymeric samples for which results are presented consist of composite fibers formed from the rigid rod polymers, Kevlar and PBT, "alloyed" with the (Pc)-based conducting polymers, and new microlaminates formed by intercalating various conducting polymers into the van der Waals gap of inorganic, layered host materials. Significant success has been achieved in the fabrication of superconducting films of Y-Ba-Cu-O, Bi-Sr(Pb)-Ca-Cu -O, and Tl-Ba-Ca-Cu-O by organometallic chemical vapor deposition. Results are also presented for films prepared

  16. Enhanced quantum oscillatory magnetization and nonequilibrium currents in an interacting two-dimensional electron system in MgZnO/ZnO with repulsive scatterers

    NASA Astrophysics Data System (ADS)

    Brasse, M.; Sauther, S. M.; Falson, J.; Kozuka, Y.; Tsukazaki, A.; Heyn, Ch.; Wilde, M. A.; Kawasaki, M.; Grundler, D.

    2014-02-01

    Torque magnetometry at low temperature and in high magnetic fields B is performed on MgZnO/ZnO heterostructures incorporating high-mobility two-dimensional electron systems. We find a sawtoothlike quantum oscillatory magnetization M (B), i.e., the de Haas-van Alphen (dHvA) effect. At the same time, nonequilibrium currents and unexpected spikelike overshoots in M are observed which allow us to identify the microscopic nature and density of the residual disorder. The acceptorlike scatterers give rise to a magnetic thaw down effect which enhances the dHvA amplitude beyond the electron-electron interaction effects being present in the MgZnO/ZnO heterostructures.

  17. Transition in Electron Transport in a Cylindrical Hall Thruster

    SciTech Connect

    J.B. Parker, Y. Raitses, and N.J. Fisch

    2010-06-02

    Through the use of high-speed camera and Langmuir probe measurements in a cylindrical Hall thruster, we report the discovery of a rotating spoke of increased plasma density and light emission which correlates with increased electron transport across the magnetic field. As cathode electron emission is increased, a sharp transition occurs where the spoke disappears and electron transport decreases. This suggests that a significant fraction of the electron current might be directed through the spoke.

  18. Lindblad-driven discretized leads for nonequilibrium steady-state transport in quantum impurity models: Recovering the continuum limit

    NASA Astrophysics Data System (ADS)

    Schwarz, F.; Goldstein, M.; Dorda, A.; Arrigoni, E.; Weichselbaum, A.; von Delft, J.

    2016-10-01

    The description of interacting quantum impurity models in steady-state nonequilibrium is an open challenge for computational many-particle methods: the numerical requirement of using a finite number of lead levels and the physical requirement of describing a truly open quantum system are seemingly incompatible. One possibility to bridge this gap is the use of Lindblad-driven discretized leads (LDDL): one couples auxiliary continuous reservoirs to the discretized lead levels and represents these additional reservoirs by Lindblad terms in the Liouville equation. For quadratic models governed by Lindbladian dynamics, we present an elementary approach for obtaining correlation functions analytically. In a second part, we use this approach to explicitly discuss the conditions under which the continuum limit of the LDDL approach recovers the correct representation of thermal reservoirs. As an analytically solvable example, the nonequilibrium resonant level model is studied in greater detail. Lastly, we present ideas towards a numerical evaluation of the suggested Lindblad equation for interacting impurities based on matrix product states. In particular, we present a reformulation of the Lindblad equation, which has the useful property that the leads can be mapped onto a chain where both the Hamiltonian dynamics and the Lindblad driving are local at the same time. Moreover, we discuss the possibility to combine the Lindblad approach with a logarithmic discretization needed for the exploration of exponentially small energy scales.

  19. Electronic and Ionic Transport Dynamics in Organolead Halide Perovskites.

    PubMed

    Li, Dehui; Wu, Hao; Cheng, Hung-Chieh; Wang, Gongming; Huang, Yu; Duan, Xiangfeng

    2016-07-26

    Ion migration has been postulated as the underlying mechanism responsible for the hysteresis in organolead halide perovskite devices. However, the electronic and ionic transport dynamics and how they impact each other in organolead halide perovskites remain elusive to date. Here we report a systematic investigation of the electronic and ionic transport dynamics in organolead halide perovskite microplate crystals and thin films using temperature-dependent transient response measurements. Our study reveals that thermally activated ionic and electronic conduction coexist in perovskite devices. The extracted activation energies suggest that the electronic transport is easier, but ions migrate harder in microplates than in thin films, demonstrating that the crystalline quality and grain boundaries can fundamentally modify electronic and ionic transport in perovskites. These findings offer valuable insight on the electronic and ionic transport dynamics in organolead halide perovskites, which is critical for optimizing perovskite devices with reduced hysteresis and improved stability and efficiency.

  20. The Origin of Diffuse X-Ray Emission from the Galactic Ridge. II. Nonequilibrium Emission Due to In Situ Accelerated Electrons

    NASA Astrophysics Data System (ADS)

    Masai, Kuniaki; Dogiel, Vladimir A.; Inoue, Hajime; Schönfelder, Volker; Strong, Andrew W.

    2002-12-01

    The origin of the Galactic ridge X-ray emission has been investigated from various points of view, such as the iron K line, the hard part of the continuum, and energetics. We propose a ridge plasma model based on stochastic particle acceleration in the interstellar medium to explain the properties of the soft and hard X-rays consistently. In situ accelerated electrons form a spectrum that consists of three components: bulk thermal (Maxwellian), quasi-thermal, and nonthermal (power law) through diffusion in momentum space. For the bulk temperature of a few hundred eV, the quasi-thermal component extends up to a few tens of keV. While nonthermal electrons are collisionless, so as to stay in the acceleration regime, quasi-thermal electrons interact with the bulk electrons through Coulomb collisions. Thus, the interaction with the bulk plasma significantly alters the X-ray emission, and the resultant spectrum can explain the observed features that resemble the emission from a multitemperature or nonequilibrium plasma of order of keV. From a comparison of the model predictions with the observed spectrum, we found that the Galactic ridge X-ray emission is explained by electron acceleration in interstellar gas with temperature 0.3-0.6 keV and density (6.5-3.4)×10-3 cm-3, which can be bound by Galactic gravity. This model can also solve the energetics problem: since a substantial part of the X-ray flux is accounted for by nonequilibrium emission due to quasi-thermal electrons of a small fraction of the medium, we need neither hot plasmas of the order of keV nor higher rates of supernova explosion in the Galaxy to explain the ridge X-ray emission.

  1. The induction of microsomal electron transport enzymes.

    PubMed

    Waterman, M R; Estabrook, R W

    1983-01-01

    Liver endoplasmic reticulum contains as NADPH-dependent electron transport complex where the family of hemeproteins, termed cytochrome P-450, serve as catalysts for the oxidation of a variety of different organic chemicals. The content and inventory of the types of cytochrome P-450 is readily modified following in vivo treatment of animals with 'inducing agents' such as barbiturates, steroids and polycyclic hydrocarbons. Recent studies have applied the methods of molecular biology to evaluate changes in the transcription and translation of genomic information occurring concomitant with the initiation of synthesis of various types of cytochrome P-450. The ability to isolate unique cytochrome P-450 proteins and to prepare specific antibodies now permits the study of in vitro translation of mRNA and the preparation of specific cDNAs. The present review summarizes the historic background leading to current concepts of cytochrome P-450 induction and describes recent advances in our knowledge of the regulation of cytochrome P-450 synthesis in the liver.

  2. An electron transporting blue emitter for OLED

    NASA Astrophysics Data System (ADS)

    Qi, Boyuan; Luo, Jiaxiu; Li, Suyue; Xiao, Lixin; Sun, Wenfang; Chen, Zhijian; Qu, Bo; Gong, Qihuang

    2010-11-01

    After the premier commercialization of OLED in 1997, OLED has been considered as the candidate for the next generation of flat panel display. In comparison to liquid crystal display (LCD) and plasma display panel (PDP), OLED exhibits promising merits for display, e.g., flexible, printable, micro-buildable and multiple designable. Although many efforts have been made on electroluminescent (EL) materials and devices, obtaining highly efficient and pure blue light is still a great challenge. In order to improve the emission efficiency and purity of the blue emission, a new bipolar blue light emitter, 2,7-di(2,2':6',2"-terpyridine)- 2,7-diethynyl-9,9-dioctyl-9H-fluorene (TPEF), was designed and synthesized. A blue OLED was obtained with the configuration of ITO/PEDOT/PVK:CBP:TPEF/LiF/Al. The device exhibits a turn-on voltage of 9 V and a maximum brightness of 12 cd/m2 at 15 V. The device gives a deep blue emission located at 420 nm with the Commission Internationale de l'Eclairage (CIE) coordinates of (0.17, 0.10). We also use TPEF as electron transporting material in the device of ITO/PPV/TPEF/LiF/Al, the turn-on voltage is 3 V. It is proved the current in the device was enhanced indeed by using the new material.

  3. Effect of lithium and sodium ion adsorption on the electronic transport properties of Ti3C2 MXene

    NASA Astrophysics Data System (ADS)

    Berdiyorov, G. R.

    2015-12-01

    MXenes are found to be promising electrode materials for energy storage applications. Recent theoretical and experimental studies indicate the possibility of using these novel low dimensional materials for metal-ion batteries. Herein, we use density-functional theory in combination with the nonequilibrium Green's function formalism to study the effect of lithium and sodium ion adsorption on the electronic transport properties of the MXene, Ti3C2. Oxygen, hydroxyl and fluorine terminated species are considered and the obtained results are compared with the ones for the pristine MXene. We found that the ion adsorption results in reduced electronic transport in the pristine MXene: depending on the type of the ions and the bias voltage, the current in the system can be reduced by more than 30%. On the other hand, transport properties of the oxygen terminated sample can be improved by the ion adsorption: for both types of ions the current in the system can be increased by more than a factor of 4. However, the electronic transport is less affected by the ions in fluorinated and hydroxylated samples. These two samples show enhanced electronic transport as compared to the pristine MXene. The obtained results are explained in terms of electron localization in the system.

  4. Electron injection and transport mechanism in organic devices based on electron transport materials

    NASA Astrophysics Data System (ADS)

    Khan, M. A.; Xu, Wei; Khizar-ul-Haq; Zhang, Xiao Wen; Bai, Yu; Jiang, X. Y.; Zhang, Z. L.; Zhu, W. Q.

    2008-11-01

    Electron injection and transport in organic devices based on electron transport (ET) materials, such as 4,7- diphyenyl-1,10-phenanthroline (Bathophenanthroline BPhen), 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (Bathocuproine BCP) and bipyridyl oxadiazole compound 1,3-bis [2-(2,2'-bipyridin-6-yl)-1,3,4-oxadiazol-5-yl]benzene (Bpy-OXD), have been reported. The devices are composed of ITO/ET materials (BPhen, BCP Bpy-OXD)/cathodes, where cathodes = Au, Al and Ca. Current-voltage characteristics of each ET material are performed as a function of cathodes. We have found that Ca and Al exhibit quite different J-V characteristics compared with the gold (Au) cathode. The current is more than one order of magnitude higher for the Al cathode and more than three orders of magnitude higher for Ca compared with that of the Au cathode at ~8 V for all ET materials. This is because of the relatively low energy barrier at the organic/metal interface for Ca and Al cathodes. Electron-only devices with the Au cathode show that the electron transfer limitation is located at the organic/cathode interface and the Fowler-Nordheim mechanism is qualitatively consistent with experimental data at high voltages. With Ca and Al cathodes, electron conduction is preponderant and is bulk limited. A power law dependence J ~ Vm with m > 2 is consistent with the model of trap-charge limited conduction. The total electron trap density is estimated to be ~5 × 1018 cm-3. The critical voltage (Vc) is found to be ~45 V and is almost independent of the materials.

  5. Investigation of Terminal Group Effect on Electron Transport Through Open Molecular Structures

    NASA Astrophysics Data System (ADS)

    C. Preferencial, Kala; P. Aruna, Priya; John Thiruvadigal, D.

    2013-05-01

    The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine and BCN unit structure as core molecule and sulphur (S), oxygen (O), selenium (Se) and cyano-group (CN) as terminal groups. The electron transport characteristics of the borazine and BCN molecular systems are analyzed through the transmission spectra and the current-voltage curve. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that, selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode. Furthermore, the results of borazine systems are compared with that of BCN molecular systems and are discussed. Simulation results show that the conductance through BCN molecular systems is four times larger than the borazine molecular systems. Negative differential resistance behavior is observed with borazine-CN system and the saturation feature appears in BCN systems.

  6. Modeling small-scale physical non-equilibrium and large-scale preferential fluid and solute transport in a structured soil

    SciTech Connect

    Gwo, J.P.; Jardine, P.M.; Wilson, G.V.; Yeh, G.-T.

    1994-09-01

    The deviation of non-reactive solute transport from that predicted by classical convection-dispersion equations is usually attributed to physical non-equilibrium caused by small- and large-scale pore structures in porous media. Diffusion of fluid and solute into micropores or rock matrix may occur locally, while fluid and solutes can also be channeled preferentially through interconnected macropores or fractures. A multiple-pore-region (MPR) approach with local advective-diffusive mass exchange is adopted to simulate soil column tracer breakthrough and field-scale tracer releases in the Melton Branch Subsurface Transport Facility within the Oak Ridge Reservation, Tennessee. The soil column simulation indicates that both inter-region mass exchange and intra-region convection-dispersion contribute to small-scale solute transport in approximately the same order of magnitude. The field-scale study suggests that advective mass exchange has minor effect on subsurface hydrographs, and that large diffusive mass exchange may retain tracers near the source area. Comparison of modeling results and field data suggests that subsurface bedding planes on the field site may be the cause of large-scale heterogeneity and preferential mass transport.

  7. NON-EQUILIBRIUM MODELING OF THE FE XVII 3C/3D LINE RATIO IN AN INTENSE X-RAY FREE-ELECTRON LASER EXCITED PLASMA

    SciTech Connect

    Loch, S. D.; Ballance, C. P.; Li, Y.; Fogle, M.; Fontes, C. J.

    2015-03-01

    Recent measurements using an X-ray Free Electron Laser (XFEL) and an Electron Beam Ion Trap at the Linac Coherent Light Source facility highlighted large discrepancies between the observed and theoretical values for the Fe xvii 3C/3D line intensity ratio. This result raised the question of whether the theoretical oscillator strengths may be significantly in error, due to insufficiencies in the atomic structure calculations. We present time-dependent spectral modeling of this experiment and show that non-equilibrium effects can dramatically reduce the predicted 3C/3D line intensity ratio, compared with that obtained by simply taking the ratio of oscillator strengths. Once these non-equilibrium effects are accounted for, the measured line intensity ratio can be used to determine a revised value for the 3C/3D oscillator strength ratio, giving a range from 3.0 to 3.5. We also provide a framework to narrow this range further, if more precise information about the pulse parameters can be determined. We discuss the implications of the new results for the use of Fe xvii spectral features as astrophysical diagnostics and investigate the importance of time-dependent effects in interpreting XFEL-excited plasmas.

  8. Graphene for amino acid biosensing: Theoretical study of the electronic transport

    NASA Astrophysics Data System (ADS)

    Rodríguez, S. J.; Makinistian, L.; Albanesi, E. A.

    2017-10-01

    The study of biosensors based on graphene has increased in the last years, the combination of excellent electrical properties and low noise makes graphene a material for next generation electronic devices. This work discusses the application of a graphene-based biosensor for the detection of amino acids histidine (His), alanine (Ala), aspartic acid (Asp), and tyrosine (Tyr). First, we present the results of modeling from first principles the adsorption of the four amino acids on a graphene sheet, we calculate adsorption energy, substrate-adsorbate distance, equilibrium geometrical configurations (upon relaxation) and densities of states (DOS) for each biomolecule adsorbed. Furthermore, in order to evaluate the effects of amino acid adsorption on the electronic transport of graphene, we modeled a device using first-principles calculations with a combination of Density Functional Theory (DFT) and Nonequilibrium Greens Functions (NEGF). We provide with a detailed discussion in terms of transmission, current-voltage curves, and charge transfer. We found evidence of differences in the electronic transport through the graphene sheet due to amino acid adsorption, reinforcing the possibility of graphene-based sensors for amino acid sequencing of proteins.

  9. Nonequilibrium conductivity at quantum critical points

    NASA Astrophysics Data System (ADS)

    Berridge, A. M.; Green, A. G.

    2013-12-01

    Quantum criticality provides an important route to revealing universal nonequilibrium behavior. A canonical example of a critical point is the Bose-Hubbard model, which we study under the application of an electric field. A Boltzmann transport formalism and ɛ expansion are used to obtain the nonequilibrium conductivity and current noise. This approach allows us to explicitly identify how a universal nonequilibrium steady state is maintained, by identifying the rate-limiting step in balancing Joule heating and dissipation to a heat bath. It also reveals that the nonequilibrium distribution function is very far from a thermal distribution.

  10. Nonequilibrium noise in transport across a tunneling contact between ν =2/3 fractional quantum Hall edges

    NASA Astrophysics Data System (ADS)

    Shtanko, O.; Snizhko, K.; Cheianov, V.

    2014-03-01

    In a recent experimental paper [Bid et al., Nature 466, 585 (2010), 10.1038/nature09277] a qualitative confirmation of the existence of upstream neutral modes at the ν =2/3 quantum Hall edge was reported. Using the chiral Luttinger liquid theory of the quantum Hall edge we develop a quantitative model of the experiment of Bid et al. A good quantitative agreement of our theory with the experimental data reinforces the conclusion of the existence of the upstream neutral mode. Our model also enables us to extract important quantitative information about nonequilibrium processes in Ohmic and tunneling contacts from the experimental data. In particular, for ν =2/3, we find a power-law dependence of the neutral mode temperature on the charge current injected from the Ohmic contact.

  11. Magnetic turbulent electron transport in a reversed field pinch

    SciTech Connect

    Schoenberg, K.; Moses, R.

    1990-01-01

    A model of magnetic turbulent electron transport is presented. The model, based on the thermal conduction theory of Rechester and Rosenbluth, entails a Boltzmann description of electron dynamics in the long mean-free-path limit and quantitatively describes the salient features of superthermal electron measurements in the RFP edge plasma. Included are predictions of the mean superthermal electron energy, current density, and power flux asymmetry. A discussion of the transport model, the assumptions implicit in the model, and the relevance of this work to more general issue of magnetic turbulent transport in toroidal systems is presented. 32 refs., 3 figs.

  12. Electron Transport in Bacillus popilliae1

    PubMed Central

    Pepper, Rollin E.; Costilow, Ralph N.

    1965-01-01

    Pepper, Rollin E. (Michigan State University, East Lansing), and Ralph N. Costilow. Electron transport in Bacillus popilliae. J. Bacteriol. 89:271–276. 1965.—Bacillus popilliae was found to be unique among aerobic microorganisms in that it was deficient in a hydrogen peroxide-scavenging system. Neither catalase nor peroxidase was found. At the same time, a system for producing hydrogen peroxide during oxidation of reduced nicotinamide adenine dinucleotide (NADH2) was consistently present in the soluble fraction of extracts of cells from older cultures. Cells harvested from 9-hr cultures did not produce a significant amount of peroxide. The soluble NADH2 oxidase was apparently a flavoprotein, since it was stimulated by flavin nucleotides, insensitive to cyanide and azide, and inhibited by Atabrine. Also, difference spectra demonstrated the presence of a reducible flavin in the soluble fraction of cell extracts. The particulate fraction of cell extracts was shown by difference spectra to contain cytochrome b1; the strong inhibition of NADH2 oxidation by cyanide, azide, and carbon monoxide indicated that a terminal cytochrome oxidase was also present. This system was also flavin-dependent, since it was strongly inhibited by Atabrine. The specific activity of the NADH2 oxidase in the particulate fraction was lower in extracts of cells from older cultures than in those from exponentially growing cultures. Cytochrome c was not found in extracts of these cells. It is believed that the increased participation of the hydrogen peroxide-generating NADH2 oxidase in cells of older cultures may be responsible for the rapid loss in cell viability noted in stationary-phase cultures. PMID:14255689

  13. Reverse electron transport effects on NADH formation and metmyoglobin reduction.

    PubMed

    Belskie, K M; Van Buiten, C B; Ramanathan, R; Mancini, R A

    2015-07-01

    The objective was to determine if NADH generated via reverse electron flow in beef mitochondria can be used for electron transport-mediated reduction and metmyoglobin reductase pathways. Beef mitochondria were isolated from bovine hearts (n=5) and reacted with combinations of succinate, NAD, and mitochondrial inhibitors to measure oxygen consumption and NADH formation. Mitochondria and metmyoglobin were reacted with succinate, NAD, and mitochondrial inhibitors to measure electron transport-mediated metmyoglobin reduction and metmyoglobin reductase activity. Addition of succinate and NAD increased oxygen consumption, NADH formation, electron transport-mediated metmyoglobin reduction, and reductase activity (p<0.05). Addition of antimycin A prevented electron flow beyond complex III, therefore, decreasing oxygen consumption and electron transport-mediated metmyoglobin reduction. Addition of rotenone prevented reverse electron flow, increased oxygen consumption, increased electron transport-mediated metmyoglobin reduction, and decreased NADH formation. Succinate and NAD can generate NADH in bovine tissue postmortem via reverse electron flow and this NADH can be used by both electron transport-mediated and metmyoglobin reductase pathways. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Nonequilibrium green function approach to elastic and inelastic spin-charge transport in topological insulator-based heterostructures and magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Mahfouzi, Farzad

    Current and future technological needs increasingly motivate the intensive scientific research of the properties of materials at the nano-scale. One of the most important domains in this respect at present concerns nano-electronics and its diverse applications. The great interest in this domain arises from the potential reduction of the size of the circuit components, maintaining their quality and functionality, and aiming at greater efficiency, economy, and storage characteristics for the corresponding physical devices. The aim of this thesis is to present a contribution to the analysis of the electronic charge and spin transport phenomena that occur at the quantum level in nano-structures. This thesis spans the areas of quantum transport theory through time-dependent systems, electron-boson interacting systems and systems of interest to spintronics. A common thread in the thesis is to develop the theoretical foundations and computational algorithms to numerically simulate such systems. In order to optimize the numerical calculations I resort to different techniques (such as graph theory in finding inverse of a sparse matrix, adaptive grids for integrations and programming languages (e.g., MATLAB and C++) and distributed computing tools (MPI, CUDA). Outline of the Thesis: After giving an introduction to the topics covered in this thesis in Chapter 1, I present the theoretical foundations to the field of non-equilibrium quantum statistics in Chapter 2. The applications of this formalism and the results are covered in the subsequent chapters as follows: Spin and charge quantum pumping in time-dependent systems: Covered in Chapters 3, 4 and 5, this topics was initially motivated by experiments on measuring voltage signal from a magnetic tunnel junction (MTJ) exposed to a microwave radiation in ferromagnetic resonance (FMR) condition. In Chapter 3 we found a possible explanation for the finite voltage signal measured from a tunnel junction consisting of only a single

  15. Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon-Tully model at equilibrium

    NASA Astrophysics Data System (ADS)

    Dou, Wenjie; Subotnik, Joseph E.

    2017-09-01

    For a molecule moving near a single metal surface at equilibrium, following von Oppen and coworkers [N. Bode, S. V. Kusminskiy, R. Egger, and F. von Oppen, Beilstein J. Nanotechnol. 3, 144 (2012), 10.3762/bjnano.3.15] and using a nonequilibrium Green's-function (NEGF) approach, we derive a very general form of electronic friction that includes non-Condon effects. We then demonstrate that the resulting NEGF friction tensor agrees exactly with the Head-Gordon-Tully model, provided that finite temperature effects are incorporated correctly. The present results are in agreement with our recent claim that there is only one universal electronic friction tensor arising from the Born-Oppenheimer approximation [W. Dou, G. Miao, and J. E. Subotnik, Phys. Rev. Lett. 119, 046001 (2017), 10.1103/PhysRevLett.119.046001].

  16. Electronic transport in organometallic perovskite CH{sub 3}NH{sub 3}PbI{sub 3}: The role of organic cation orientations

    SciTech Connect

    Berdiyorov, G. R. El-Mellouhi, F.; Madjet, M. E.; Rashkeev, S. N.; Alharbi, F. H.

    2016-02-01

    Density functional theory in combination with the nonequilibrium Green's function formalism is used to study the electronic transport properties of methylammonium lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3}. Electronic transport in homogeneous ferroelectric and antiferroelectric phases, both of which do not contain any charged domain walls, is quite similar. The presence of charged domain wall drastically (by about an order of magnitude) enhances the electronic transport in the lateral direction. The increase of the transmission originates from the smaller variation of the electrostatic potential profile along the charged domain walls. This fact may provide a tool for tuning transport properties of such hybrid materials by manipulating molecular cations having dipole moment.

  17. Gate controlled electronic transport in monolayer MoS{sub 2} field effect transistor

    SciTech Connect

    Zhou, Y. F.; Wang, B.; Yu, Y. J.; Wei, Y. D. E-mail: jianwang@hku.hk; Xian, H. M.; Wang, J. E-mail: jianwang@hku.hk

    2015-03-14

    The electronic spin and valley transport properties of a monolayer MoS{sub 2} are investigated using the non-equilibrium Green's function formalism combined with density functional theory. Due to the presence of strong Rashba spin orbit interaction (RSOI), the electronic valence bands of monolayer MoS{sub 2} are split into spin up and spin down Zeeman-like texture near the two inequivalent vertices K and K′ of the first Brillouin zone. When the gate voltage is applied in the scattering region, an additional strong RSOI is induced which generates an effective magnetic field. As a result, electron spin precession occurs along the effective magnetic field, which is controlled by the gate voltage. This, in turn, causes the oscillation of conductance as a function of the magnitude of the gate voltage and the length of the gate region. This current modulation due to the spin precession shows the essential feature of the long sought Datta-Das field effect transistor (FET). From our results, the oscillation periods for the gate voltage and gate length are found to be approximately 2.2 V and 20.03a{sub B} (a{sub B} is Bohr radius), respectively. These observations can be understood by a simple spin precessing model and indicate that the electron behaviors in monolayer MoS{sub 2} FET are both spin and valley related and can easily be controlled by the gate.

  18. Estimates of nonequilibrium radiation for Venus entry. [generated by chemical reactions in shock layers

    NASA Technical Reports Server (NTRS)

    Grose, W. L.; Nealy, J. E.

    1975-01-01

    The present investigation is an analysis of the radiation from the chemical nonequilibrium region in the shock layer about a vehicle during Venus entry. The radiation and the flow were assumed to be uncoupled. An inviscid, nonequilibrium flowfield was calculated and an effective electronic temperature was determined for the predominant radiating species. Species concentrations and electronic temperature were then input into a radiation transport code to calculate heating rates. The present results confirm earlier investigations which indicate that the radiation should be calculated using electronic temperatures for the radiating species. These temperatures are not related in a simple way to the local translational temperature. For the described mission, the nonequilibrium radiative heating rate is approximately twice the corresponding equilibrium value at peak heating.

  19. Nonequilibrium functional renormalization group for interacting quantum systems.

    PubMed

    Jakobs, Severin G; Meden, Volker; Schoeller, Herbert

    2007-10-12

    We propose a nonequilibrium version of functional renormalization within the Keldysh formalism by introducing a complex-valued flow parameter in the Fermi or Bose functions of each reservoir. Our cutoff scheme provides a unified approach to equilibrium and nonequilibrium situations. We apply it to nonequilibrium transport through an interacting quantum wire coupled to two reservoirs and show that the nonequilibrium occupation induces new power law exponents for the conductance.

  20. Effect of tubular chiralities of single-walled ZnO nanotubes on electronic transport

    NASA Astrophysics Data System (ADS)

    Han, Qin; Liu, Zhenghui; Zhou, Liping; Yu, Yiqing; Wu, Xuemei

    2017-04-01

    The electronic transport properties of single-walled ZnO nanotubes with different chiralities are investigated by nonequilibrium Green's function combined with density functional theory. In this paper we consider three representative ZnO nanotubes, namely (3, 3) armchair, (5, 0) zigzag, and (4, 2) chiral, with a similar diameter of about 5.4 Å. Short nanotubes exhibit good conductance behavior. As the tube length increases, the conductance decreases at low bias and the nanotubes indicate semiconducting behavior. The current-voltage characteristics of the nanotubes longer than 3 nm depend weakly on the length of the tubes. The armchair and chiral ZnO nanotubes with the same length and diameter have almost overlapped current-voltage curves. The electron transport behaviors are analyzed in terms of the transmission spectra, density of states and charge population of these nanotubes. The results indicate that the resonant peaks above the Fermi level are responsible for electric currents. However, the zigzag ZnO nanotubes exhibit asymmetric current-voltage curves attributed to the built-in polarization field and give larger current than the armchair and chiral nanotubes at the same bias. The features explored here strongly suggest that the ZnO nanotubes are stable, flexible structures, which are valuable in Nano-Electromechanical System.

  1. The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

    NASA Astrophysics Data System (ADS)

    Shenogin, Sergei; Lee, Jonghoon; Voevodin, Andrey A.; Roy, Ajit K.

    2014-12-01

    A multiscale modeling approach to the prediction of electrical conductivity in carbon nanotube (CNT)-polymer composite materials is developed, which takes into account thermally activated molecular mobility of the matrix and the CNTs. On molecular level, a tight-binding density functional theory and non-equilibrium Green's function method are used to calculate the static electron transmission function in the contact between two metallic carbon nanotubes that corresponds to electron transport at 0 K. For higher temperatures, the statistical distribution of effective contact resistances is considered that originates from thermal fluctuations of intermolecular distances caused by molecular mobility of carbon nanotube and the polymer matrix. Based on this distribution and using effective medium theory, the temperature dependence of macroscopic electrical resistivity for CNT-polymer composites and CNT mats is calculated. The predicted data indicate that the electrical conductivity of the CNT-polymer composites increases linearly with temperature above 50 K, which is in a quantitative agreement with the experiments. Our model predicts a slight nonlinearity in temperature dependence of electric conductivity at low temperatures for percolated composites with small CNT loading. The model also explains the effect of glass transition and other molecular relaxation processes in the polymer matrix on the composite electrical conductivity. The developed multiscale approach integrates the atomistic charge transport mechanisms in percolated CNT-polymer composites with the macroscopic response and thus enables direct comparison of the prediction with the measurements of macroscopic material properties.

  2. The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

    SciTech Connect

    Shenogin, Sergei; Lee, Jonghoon; Voevodin, Andrey A.; Roy, Ajit K.

    2014-12-21

    A multiscale modeling approach to the prediction of electrical conductivity in carbon nanotube (CNT)–polymer composite materials is developed, which takes into account thermally activated molecular mobility of the matrix and the CNTs. On molecular level, a tight-binding density functional theory and non-equilibrium Green's function method are used to calculate the static electron transmission function in the contact between two metallic carbon nanotubes that corresponds to electron transport at 0 K. For higher temperatures, the statistical distribution of effective contact resistances is considered that originates from thermal fluctuations of intermolecular distances caused by molecular mobility of carbon nanotube and the polymer matrix. Based on this distribution and using effective medium theory, the temperature dependence of macroscopic electrical resistivity for CNT-polymer composites and CNT mats is calculated. The predicted data indicate that the electrical conductivity of the CNT-polymer composites increases linearly with temperature above 50 K, which is in a quantitative agreement with the experiments. Our model predicts a slight nonlinearity in temperature dependence of electric conductivity at low temperatures for percolated composites with small CNT loading. The model also explains the effect of glass transition and other molecular relaxation processes in the polymer matrix on the composite electrical conductivity. The developed multiscale approach integrates the atomistic charge transport mechanisms in percolated CNT-polymer composites with the macroscopic response and thus enables direct comparison of the prediction with the measurements of macroscopic material properties.

  3. Terahertz electromodulation spectroscopy of electron transport in GaN

    NASA Astrophysics Data System (ADS)

    Engelbrecht, S. G.; Arend, T. R.; Zhu, T.; Kappers, M. J.; Kersting, R.

    2015-03-01

    Time-resolved terahertz (THz) electromodulation spectroscopy is applied to investigate the high-frequency transport of electrons in gallium nitride at different doping concentrations and densities of threading dislocations. At THz frequencies, all structures reveal Drude transport. The analysis of the spectral response provides the fundamental transport properties, such as the electron scattering time and the electrons' conductivity effective mass. We observe the expected impact of ionized-impurity scattering and that scattering at threading dislocations only marginally affects the high-frequency mobility.

  4. Terahertz electromodulation spectroscopy of electron transport in GaN

    SciTech Connect

    Engelbrecht, S. G.; Arend, T. R.; Kersting, R.; Zhu, T.; Kappers, M. J.

    2015-03-02

    Time-resolved terahertz (THz) electromodulation spectroscopy is applied to investigate the high-frequency transport of electrons in gallium nitride at different doping concentrations and densities of threading dislocations. At THz frequencies, all structures reveal Drude transport. The analysis of the spectral response provides the fundamental transport properties, such as the electron scattering time and the electrons' conductivity effective mass. We observe the expected impact of ionized-impurity scattering and that scattering at threading dislocations only marginally affects the high-frequency mobility.

  5. Spin transport in tilted electron vortex beams

    SciTech Connect

    Basu, Banasri; Chowdhury, Debashree

    2014-12-10

    In this paper we have enlightened the spin related issues of tilted Electron vortex beams. We have shown that in the skyrmionic model of electron we can have the spin Hall current considering the tilted type of electron vortex beam. We have considered the monopole charge of the tilted vortex as time dependent and through the time variation of the monopole charge we can explain the spin Hall effect of electron vortex beams. Besides, with an external magnetic field we can have a spin filter configuration.

  6. Non-nuclear electron transport channels in hollow molecules

    NASA Astrophysics Data System (ADS)

    Zhao, Jin; Petek, Hrvoje

    2014-08-01

    Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals. Strong correlation of electronic wave functions with the ionic cores couples the electron and lattice motions, leading to efficient interaction and scattering that degrades coherent charge transport. By contrast, unoccupied electronic states at energies near the vacuum level with diffuse molecular orbitals may form nearly-free-electron bands with density maxima in non-nuclear interstitial voids, which are subject to weaker electron-phonon interaction. The position of such bands typically above the frontier orbitals, however, renders them unstable with respect to electronic interband relaxation and therefore unsuitable for charge transport. Through electronic-structure calculations, we engineer stable, non-nuclear, nearly-free-electron conduction channels in low-dimensional molecular materials by tailoring their electrostatic and polarization potentials. We propose quantum structures of graphane-derived Janus molecular sheets with spatially isolated conducting and insulating regions that potentially exhibit emergent electronic properties, as a paradigm for molecular-scale non-nuclear charge conductors; we also describe tuning of their electronic properties by application of external fields and calculate their electron-acoustic-phonon interaction.

  7. INTRODUCTION: Nonequilibrium Processes in Plasmas

    NASA Astrophysics Data System (ADS)

    Petrović, Zoran; Marić, Dragana; Malović, Gordana

    2009-07-01

    cosmos collapsed from the uniform plasma stage into stars and empty space, practically nothing is in real equilibrium only in local equilibrium. How wrong we were. As our focus turned to anti particles, positrons and positronium, we realized that even in those early stages there was major non-equilibrium between matter and anti matter originating from the earliest stages of the Big Bang. Thus it is safe to correct the famous quote by the renowned natural philosopher Sheldon Cooper into: 'If you know the laws of [non-equilibrium] physics anything is possible'. From the matter-anti-matter ratio in the universe to life itself. But do we really need such farfetched introductory remarks to justify our scientific choices? It suffices to focus on non-equilibrium plasmas and transport of pollutants in the air and see how many new methods for diagnostics and treatment have been proposed for medicine in the past 10 years. So in addition to the past major achievements such as plasma etching for integrated circuit production, the field is full of possibilities and truly, almost anything is possible. We hope that some of the papers presented here summarize well how we learn about the laws of non-equilibrium physics in the given context of plasmas and air pollution and how we open new possibilities for further understanding and further applications. A wide range of topics is covered in this volume. This time we start with elementary collisional processes and a review of the data for excitation of polyatomic molecules obtained by the binary collision experiments carried out at the Institute of Physics in Belgrade by the group of Bratislav Marinković. A wide range of activities on the foundation of gaseous positronics ranging from new measurements in the binary regime to the simulation of collective transport in dense gases is presented by James Sullivan and coworkers. This work encompasses three continents, half a dozen groups and several lectures at the workshops while also covering

  8. Critical speeding up of nonequilibrium electronic relaxation near nematic phase transition in unstrained Ba(Fe1 -xCox)2As2

    NASA Astrophysics Data System (ADS)

    Patz, A.; Li, T.; Luo, L.; Yang, X.; Bud'ko, S.; Canfield, P. C.; Perakis, I. E.; Wang, J.

    2017-04-01

    The origin of the anisotropic, paramagnetic phase associated with electronic nematicity in the iron pnictides is yet to be resolved. Furthermore, the detwinning technique used to study the nematic order in single crystals is known to introduce extra anisotropy into the sample, which can smear out the transition and even modify intrinsic characteristics associated with "spontaneous" Ising, Z2, symmetry breaking. Here we use a strain- and stress-free twinned sample to show that there is a significant reduction in the energy relaxation times of the hot electrons following nonequilibrium femtosecond laser excitation on both the high- and low-temperature sides of the nematic phase transition. This femtosecond critical speeding-up behavior provides an alternative way to study complex, electronically driven nematicity, neither invoking external strain nor measuring a small anisotropy in twinned crystals. Particularly, a detailed analysis of the observed ultrafast decay time and the amplitude associated with an initial electronic relaxation provides compelling implications on the physical origin of nematicity in iron pnictides: (1) nematic fluctuations strongly influence the dynamics of electron cooling, and (2) spin fluctuations determine the part of amplitude arising from the nematicity. Finally, we discuss ultrafast coherent phonon generation which may contribute to the measured transition temperature in our ultrafast measurements.

  9. Molecular electronics: some views on transport junctions and beyond.

    PubMed

    Joachim, Christian; Ratner, Mark A

    2005-06-21

    The field of molecular electronics comprises a fundamental set of issues concerning the electronic response of molecules as parts of a mesoscopic structure and a technology-facing area of science. We will overview some important aspects of these subfields. The most advanced ideas in the field involve the use of molecules as individual logic or memory units and are broadly based on using the quantum state space of the molecule. Current work in molecular electronics usually addresses molecular junction transport, where the molecule acts as a barrier for incoming electrons: This is the fundamental Landauer idea of "conduction as scattering" generalized to molecular junction structures. Another point of view in terms of superexchange as a guiding mechanism for coherent electron transfer through the molecular bridge is discussed. Molecules generally exhibit relatively strong vibronic coupling. The last section of this overview focuses on vibronic effects, including inelastic electron tunneling spectroscopy, hysteresis in junction charge transport, and negative differential resistance in molecular transport junctions.

  10. Electron Transport Through Josephson Junction Containing a Dimeric Structure

    NASA Astrophysics Data System (ADS)

    Val'kov, V. V.; Aksenov, S. V.

    2016-12-01

    The dc Josephson effect in a superconductor/dimeric molecule/superconductor junction has been investigated by means of the nonequilibrium Green's function method and the Keldysh diagram technique. The application of the atomic representation has allowed to simplify considerably the computation of the supercurrent and occupation numbers and receive the general expressions which take into account all processes of the Andreev reflection in the loopless approach. It is significant that the expressions for the current and occupation numbers are valid for different multilevel structures in the Josephson junction. The sf-exchange interaction between the electron spin and the spins of the dimer leads to the suppression of the critical current due to a new set of Andreev bound states.

  11. Analysis of electron transport in the plasma of thermionic converters

    SciTech Connect

    Stoenescu, M.L.; Heinicke, P.H.

    1980-03-01

    Electron transport coefficients of a gaseous ensemble are expressed analytically as function of density, and are expressed analytically as function of temperature up to an unknown function which has to be evaluated for each specific electron-neutral atom cross section. In order to complete the analytical temperature dependence one may introduce a polynomial expansion of the function or one may derive the temperature dependence of a set of coefficients, numbering thirteen for a third approximation transport evaluation, which completely determine the transport coefficients. The latter approach is used for determining the electron transport coefficients of a cesium plasma for any ion neutral composition and any temperature between 500/sup 0/K and 3500/sup 0/K. The relation between the transport coefficients of a fully and partly ionized gas is readily available and shows that, in the classical formalism, electron-ion and electron-neutral resistivities are not additive. The present form of the transport coefficients makes possible an accurate numerical integration of transport equations eliminating lengthy computations which are frequently inaccessible. It thus provides a detailed knowledge of spatial distribution of particle and energy transport and makes possible the determination of one of the three internal voltage drops, surface barrier, sheath and plasma, which are linked together experimentally by current density versus voltage characteristics of thermionic converters.

  12. Nonequilibrium detonation of composite explosives

    SciTech Connect

    Nichols III, A.L.

    1997-07-01

    The effect of nonequilibrium diffusional flow on detonation velocities in composite explosives is examined. Detonation conditions are derived for complete equilibrium, temperature and pressure equilibrium, and two forms of pressure equilibrium. Partial equilibria are associated with systems which have not had sufficient time for transport to smooth out the gradients between spatially separate regions. The nonequilibrium detonation conditions are implemented in the CHEQ equation of state code. We show that the detonation velocity decreases as the non-chemical degrees of freedom of the explosive are allowed to equilibrate. It is only when the chemical degrees of freedom are allowed to equilibrate that the detonation velocity increases.

  13. Fast electron generation and transport in a turbulent, magnetized plasma

    SciTech Connect

    Stoneking, Matthew Randall

    1994-05-01

    The nature of fast electron generation and transport in the Madison Symmetric Torus (MST) reversed field pinch (RFP) is investigated using two electron energy analyzer (EEA) probes and a thermocouple calorimeter. The parallel velocity distribution of the fast electron population is well fit by a drifted Maxwellian distribution with temperature of about 100 eV and drift velocity of about 2 x 106 m/s. Cross-calibration of the EEA with the calorimeter provides a measurement of the fast electron perpendicular temperature of 30 eV, much lower than the parallel temperature, and is evidence that the kinetic dynamo mechanism (KDT) is not operative in MST. The fast electron current is found to match to the parallel current at the edge, and the fast electron density is about 4 x 1011 cm-3 independent of the ratio of the applied toroidal electric field to the critical electric field for runaways. First time measurements of magnetic fluctuation induced particle transport are reported. By correlating electron current fluctuations with radial magnetic fluctuations the transported flux of electrons is found to be negligible outside r/a~0.9, but rises the level of the expected total particle losses inside r/a~0.85. A comparison of the measured diffusion coefficient is made with the ausilinear stochastic diffusion coefficient. Evidence exists that the reduction of the transport is due to the presence of a radial ambipolar electric field of magnitude 500 V/m, that acts to equilibrate the ion and electron transport rates. The convective energy transport associated with the measured particle transport is large enough to account for the observed magnetic fluctuation induced energy transport in MST.

  14. Ballistic electron transport in wrinkled superlattices

    NASA Astrophysics Data System (ADS)

    Mitran, T. L.; Nemnes, G. A.; Ion, L.; Dragoman, Daniela

    2016-07-01

    Inspired by the problem of elastic wave scattering on wrinkled interfaces, we studied the scattering of ballistic electrons on a wrinkled potential energy region. The electron transmission coefficient depends on both wrinkle amplitude and periodicity, having different behaviors for positive and negative scattering potential energies. For scattering on potential barriers, minibands appear in the electron transmission, as in superlattices, whereas for scattering on periodic potential wells the transmission coefficient has a more complex form. Besides suggesting that tuning of electron transmission is possible by modifying the scattering potential via voltages on wrinkled gate electrodes, our results emphasize the analogies between ballistic electrons and elastic waves even in scattering problems on non-typical configurations.

  15. Electron transport-dependent taxis in Rhodobacter sphaeroides.

    PubMed

    Gauden, D E; Armitage, J P

    1995-10-01

    Rhodobacter sphaeroides showed chemotaxis to the terminal electron acceptors oxygen and dimethyl sulfoxide, and the responses to these effectors were shown to be influenced by the relative activities of the different electron transport pathways. R. sphaeroides cells tethered by their flagella showed a step-down response to a decrease in the oxygen or dimethyl sulfoxide concentration when using them as terminal acceptors. Bacteria using photosynthetic electron transport, however, showed a step-down response to oxygen addition. Addition of the proton ionophore carbonyl cyanide 4-trifluoromethoxyphenylhydrazone did not cause a transient behavioral response, although it decreased the electrochemical proton gradient (delta p) and increased the rate of electron transport. However, removal of the ionophore, which caused an increase in delta p and a decrease in the electron transport rate, resulted in a step-down response. Together, these data suggest that behavioral responses of R. sphaeroides to electron transport effectors are caused by changes in the rate of electron transport rather than changes in delta p.

  16. Nonlocal collisionless and collisional electron transport in low temperature plasmas

    NASA Astrophysics Data System (ADS)

    Kaganovich, Igor

    2009-10-01

    The purpose of the talk is to describe recent advances in nonlocal electron kinetics in low-pressure plasmas. A distinctive property of partially ionized plasmas is that such plasmas are always in a non-equilibrium state: the electrons are not in thermal equilibrium with the neutral species and ions, and the electrons are also not in thermodynamic equilibrium within their own ensemble, which results in a significant departure of the electron velocity distribution function from a Maxwellian. These non-equilibrium conditions provide considerable freedom to choose optimal plasma parameters for applications, which make gas discharge plasmas remarkable tools for a variety of plasma applications, including plasma processing, discharge lighting, plasma propulsion, particle beam sources, and nanotechnology. Typical phenomena in such discharges include nonlocal electron kinetics, nonlocal electrodynamics with collisionless electron heating, and nonlinear processes in the sheaths and in the bounded plasmas. Significant progress in understanding the interaction of electromagnetic fields with real bounded plasma created by this field and the resulting changes in the structure of the applied electromagnetic field has been one of the major achievements of the last decade in this area of research [1-3]. We show on specific examples that this progress was made possible by synergy between full scale particle-in-cell simulations, analytical models, and experiments. In collaboration with Y. Raitses, A.V. Khrabrov, Princeton Plasma Physics Laboratory, Princeton, NJ, USA; V.I. Demidov, UES, Inc., 4401 Dayton-Xenia Rd., Beavercreek, OH 45322, USA and AFRL, Wright-Patterson AFB, OH 45433, USA; and D. Sydorenko, University of Alberta, Edmonton, Canada. [4pt] [1] D. Sydorenko, A. Smolyakov, I. Kaganovich, and Y. Raitses, IEEE Trans. Plasma Science 34, 895 (2006); Phys. Plasmas 13, 014501 (2006); 14 013508 (2007); 15, 053506 (2008). [0pt] [2] I. D. Kaganovich, Y. Raitses, D. Sydorenko, and

  17. Hot electron transport and current sensing

    NASA Astrophysics Data System (ADS)

    Abraham, Mathew Cheeran

    The effect of hot electrons on momentum scattering rates in a two-dimensional electron gas is critically examined. It is shown that with hot electrons it is possible to explore the temperature dependence of individual scattering mechanisms not easily probed under equilibrium conditions; both the Bloch-Gruneisen (BG) phonon scattering phenomena and the reduction in impurity scattering are clearly observed. The theoretical calculations are consistent with the results obtained from hot electrons experiments. As a function of bias current, a resistance peak is formed in a 2DEG if the low temperature impurity limited mobilities muI( T = 0) is comparable to muph(TBG ) the phonon limited mobility at the critical BG temperature. In this case, as the bias current is increased, the electron temperature Te rises due to Joule heating and the rapid increase in phonon scattering can be detected before the effect of the reduction in impurity scattering sets in. If muI(T = 0) << muph(TBG), there is no peak in resistance because the impurity scattering dominates sufficiently and its reduction has a much stronger effect on the total resistance than the rise in phonon scattering. Furthermore, knowing the momentum relaxation rates allows us to analyze the possible interplay between electron-electron and electron-boundary scattering. The prediction that a Knudsen to Poiseuille (KP) transition similar to that of a classical gas can occur in electron flow [26] is examined for the case of a wire defined in a 2DEG. Concurrently, an appropriate current imaging technique to detect this transition is sought. A rigorous evaluation of magnetic force microscopy (MFM) as a possible candidate to detect Poiseuille electronic flow was conducted, and a method that exploits the mechanical resonance of the MFM cantilever was implemented to significantly improve its current sensitivity.

  18. Non-nuclear Electron Transport Channels in Hollow Molecules

    SciTech Connect

    Zhao, Jin; Petek, Hrvoje

    2014-08-15

    Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals. Strong correlation of electronic wave functions with the ionic cores couples the electron and lattice motions, leading to efficient interaction and scattering that degrades coherent charge transport. By contrast, unoccupied electronic states at energies near the vacuum level with diffuse molecular orbitals may form nearly-free-electron bands with density maxima in non-nuclear interstitial voids, which are subject to weaker electron-phonon interaction. The position of such bands typically above the frontier orbitals, however, renders them unstable with respect to electronic interband relaxation and therefore unsuitable for charge transport. Through electronic-structure calculations, we engineer stable, non-nuclear, nearly-free-electron conduction channels in low-dimensional molecular materials by tailoring their electrostatic and polarization potentials. We propose quantum structures of graphane-derived Janus molecular sheets with spatially isolated conducting and insulating regions that potentially exhibit emergent electronic properties, as a paradigm for molecular-scale non-nuclear charge conductors; we also describe tuning of their electronic properties by application of external fields and calculate their electron–acoustic-phonon interaction.

  19. An ab initio electronic transport database for inorganic materials

    NASA Astrophysics Data System (ADS)

    Ricci, Francesco; Chen, Wei; Aydemir, Umut; Snyder, G. Jeffrey; Rignanese, Gian-Marco; Jain, Anubhav; Hautier, Geoffroy

    2017-07-01

    Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

  20. High-field electron transport in GaN under crossed electric and magnetic fields

    NASA Astrophysics Data System (ADS)

    Kochelap, V. A.; Korotyeyev, V. V.; Syngayivska, G. I.; Varani, L.

    2015-10-01

    High-field electron transport studied in crossed electric and magnetic fields in bulk GaN with doping of 1016 cm-3, compensation around 90% at the low lattice temperature (30 K). It was found the range of the magnetic and electric fields where the non-equilibrium electron distribution function has a complicated topological structure in the momentum space with a tendency to the formation of the inversion population. Field dependences of dissipative and Hall components of the drift velocity were calculated for the samples with short- and open- circuited Hall contacts in wide ranges of applied electric (0 — 20 kV/cm) and magnetic (1 — 10 T) fields. For former sample, field dependences of dissipative and Hall components of the drift velocity have a non-monotonic behavior. The dissipative component has the inflection point which corresponds to the maximum point of the Hall component. For latter sample, the drift velocity demonstrate a usual sub-linear growth without any critical points. We found that GaN samples with controlled resistance of the Hall circuit can be utilized as a electronic high-power switch.

  1. Electronic and vibrational hopping transport in boron carbides

    SciTech Connect

    Emin, D. )

    1991-07-01

    General concepts of hopping-type transport and localization are reviewed. Disorder, electronic correlations and atomic displacements, effects ignored in electronic band structure calculations, foster localization of electronic charge carriers. Examples are given that illustrate the efficacy of these effects in producing localization. This introduction is followed by a brief discussion of the relation between hopping-type transport and localization. The fundamentals of the formation, localization, and hopping transport of small polarons and/or bipolarons is then described. Electronic transport in boron carbides is presented as an example of the adiabatic hopping of small bipolarons. Finally, the notion of vibrational hopping is introduced. The high-temperature thermal diffusion in boron carbides is presented as a potential application of this idea.

  2. Transport of electrons in lead oxide studied by CELIV technique

    NASA Astrophysics Data System (ADS)

    Semeniuk, O.; Juska, G.; Oelerich, J. O.; Jandieri, K.; Baranovskii, S. D.; Reznik, A.

    2017-01-01

    Although polycrystalline lead oxide (PbO) has a long history of application in optoelectronics and imaging, the transport mechanism for electrons in this material has not yet been clarified. Using the photo-generated charge extraction by linear increasing voltage (photo-CELIV) technique, we provide the temperature- and field-dependences of electron mobility in poly-PbO. It is found that electrons undergo dispersive transport, i.e. their mobility decreases in the course of time. Multiple trapping of electrons from the conduction band into the developed band tail is revealed as the dominant transport mechanism. This differs dramatically from the dispersive transport of holes in the same material, dominated by topological factors and not by energy disorder.

  3. Transport of runaway and thermal electrons due to magnetic microturbulence

    SciTech Connect

    Mynick, H.E.; Strachan, J.D.

    1981-04-01

    The ratio of the runaway electron confinement to thermal electron energy confinement is derived for tokamaks where both processes are determined by free streaming along stochastic magnetic field lines. The runaway electron confinement is enhanced at high runaway electron energies due to phase averaging over the magnetic perturbations when the runaway electron drift surfaces are displaced from the magnetic surfaces. Comparison with experimental data from LT-3, Ormak, PLT, ST, and TM-3 indicates that magnetic stochasticity may explain the relative transport rates of runaways and thermal electron energy.

  4. Simulation of electron thermal transport in H-mode discharges

    SciTech Connect

    Rafiq, T.; Pankin, A. Y.; Bateman, G.; Kritz, A. H.; Halpern, F. D.

    2009-03-15

    Electron thermal transport in DIII-D H-mode tokamak plasmas [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] is investigated by comparing predictive simulation results for the evolution of electron temperature profiles with experimental data. The comparison includes the entire profile from the magnetic axis to the bottom of the pedestal. In the simulations, carried out using the automated system for transport analysis (ASTRA) integrated modeling code, different combinations of electron thermal transport models are considered. The combinations include models for electron temperature gradient (ETG) anomalous transport and trapped electron mode (TEM) anomalous transport, as well as a model for paleoclassical transport [J. D. Callen, Nucl. Fusion 45, 1120 (2005)]. It is found that the electromagnetic limit of the Horton ETG model [W. Horton et al., Phys. Fluids 31, 2971 (1988)] provides an important contribution near the magnetic axis, which is a region where the ETG mode in the GLF23 model [R. E. Waltz et al., Phys. Plasmas 4, 2482 (1997)] is below threshold. In simulations of DIII-D discharges, the observed shape of the H-mode edge pedestal is produced when transport associated with the TEM component of the GLF23 model is suppressed and transport given by the paleoclassical model is included. In a study involving 15 DIII-D H-mode discharges, it is found that with a particular combination of electron thermal transport models, the average rms deviation of the predicted electron temperature profile from the experimental profile is reduced to 9% and the offset to -4%.

  5. Simulation of electron thermal transport in H-mode discharges

    NASA Astrophysics Data System (ADS)

    Rafiq, T.; Pankin, A. Y.; Bateman, G.; Kritz, A. H.; Halpern, F. D.

    2009-03-01

    Electron thermal transport in DIII-D H-mode tokamak plasmas [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] is investigated by comparing predictive simulation results for the evolution of electron temperature profiles with experimental data. The comparison includes the entire profile from the magnetic axis to the bottom of the pedestal. In the simulations, carried out using the automated system for transport analysis (ASTRA) integrated modeling code, different combinations of electron thermal transport models are considered. The combinations include models for electron temperature gradient (ETG) anomalous transport and trapped electron mode (TEM) anomalous transport, as well as a model for paleoclassical transport [J. D. Callen, Nucl. Fusion 45, 1120 (2005)]. It is found that the electromagnetic limit of the Horton ETG model [W. Horton et al., Phys. Fluids 31, 2971 (1988)] provides an important contribution near the magnetic axis, which is a region where the ETG mode in the GLF23 model [R. E. Waltz et al., Phys. Plasmas 4, 2482 (1997)] is below threshold. In simulations of DIII-D discharges, the observed shape of the H-mode edge pedestal is produced when transport associated with the TEM component of the GLF23 model is suppressed and transport given by the paleoclassical model is included. In a study involving 15 DIII-D H-mode discharges, it is found that with a particular combination of electron thermal transport models, the average rms deviation of the predicted electron temperature profile from the experimental profile is reduced to 9% and the offset to -4%.

  6. Nonequilibrium thermodynamics of an interface

    NASA Astrophysics Data System (ADS)

    Schweizer, Marco; Öttinger, Hans Christian; Savin, Thierry

    2016-05-01

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the "dividing surface," as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular-dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a "thermometer," and it can be significantly different from the temperatures of the adjacent phases. Our findings lay foundations for nonequilibrium interfacial thermodynamics.

  7. Relativistic Electron Beam Transport and Characteristics in Solid Density Plasmas

    SciTech Connect

    Snavely, R A; King, J; Freeman, R R; Hatchett, S; Key, M H; Koch, J; Langdon, A B; Lasinsky, B; MacKinnon, A; Wilks, S; Stephens, R

    2003-08-13

    The transport of intense relativistic beams in solid density plasma presently is actively being studied in laser laboratories around the world. The correct understanding of the transport enables further application of fast laser driven electrons to a host of interesting uses. Advanced x-ray sources, proton and ion beam generation and plasma heating in fast ignitor fusion all are owed their eventual utility to this transport. We report on measurements of relativistic transport over the whole of the transport region, via analysis of x-ray emission. Our experiments cover laser powers from Terawatt to Petawatt. Advances in transverse imaging of fluorescent k-alpha x-rays generated along the electron beam path are used to diagnose the electron emission. Additionally the spatial pattern of Bremsstrahlung x-rays provides clues into the physics of electron transport in above Alfven current limit beams. Issues regarding the electron distribution function will be discussed in light of possible electron transport anomalies. The initial experiments performed on the Nova Petawatt Laser System were those associated with determining the nature of the electrons and x-rays in this relativistic regime especially those useful for advanced radiography sources suitable for diagnostic use in dense high-Z dynamic processes or as the driver of a relativistic electron source in the Fast-Ignitor Inertial Confinement fusion concept. The development of very large arrays of thermoluminescent detectors is detailed along with their response. The characteristic pattern of x-rays and their intensity is found from detailed analysis of the TLD detector array data. Peak intensities as high as 2 Rads at 1 meter were measured with these shielded TLD arrays. An average energy yield of x-rays of 11 Joules indicates a very large fraction of 45-55% of the laser energy is absorbed into relativistic electrons. The pattern of x-ray distribution lends insight to the initial relativistic electron distribution

  8. Non-Equilibrium Green’s Function Study of Transport in Disordered Double-Layer Graphene Systems

    DTIC Science & Technology

    2011-01-01

    regime. 5 CHAPTER 3 TRANSPORT IN EXCITONIC SUPERFLUIDS 3.1 Crossed Andreev Reflection From a theoretical standpoint, an indirectly bound exciton...Condensation . . . . . . . . . . . . . . . . . . . . 4 CHAPTER 3 TRANSPORT IN EXCITONIC SUPERFLUIDS . . . . . . 6 3.1 Crossed Andreev Reflection... States EF Fermi Energy vF Fermi Velocity kF Fermi Wave Vector Tc Critical Temperature α Fine Structure Constant ED Dirac Energy kB Boltzmann’s

  9. Time-Resolved Hot Electron Transport in Electronic Devices

    DTIC Science & Technology

    1988-12-01

    wavevector in the barrier). For the heavy holes tunneling from QWI to QW2 the k’s are k2 = (2mb(VI-E) A2" k3 = (2m 3E/ hZJ . For the electrons tunneling from...Laser-Exci, td bem~onductors,’ Prog. Quantum Electron. 9, 3 (1984). 9 G. D. Sanders and Yia-Chung Chang, "Theory of Photoabsorption in Modulation-Doped

  10. RHIC electron lens beam transport system design considerations

    SciTech Connect

    Gu, X.; Pikin, A.; Okamura, M.; Fischer, W.; Luo, Y.; Gupta, R.; Hock, J.; Jain, A.; Raparia, D.

    2010-10-01

    To apply head-on beam-beam compensation for RHIC, two electron lenses are designed and will be installed at IP10. Electron beam transport system is one of important subsystem, which is used to transport electron beam from electron gun side to collector side. This system should be able to change beam size inside superconducting magnet and control beam position with 5 mm in horizontal and vertical plane. Some other design considerations for this beam transport system are also reported in this paper. The head-on beam-beam effect is one of important nonlinear source in storage ring and linear colliders, which have limited the luminosity improvement of many colliders, such as SppS, Tevatron and RHIC. In order to enhance the performance of colliders, beam-beam effects can be compensated with direct space charge compensation, indirect space charge compensation or betatron phase cancellation scheme. Like other colliders, indirect space charge compensation scheme (Electron Lens) was also proposed for Relativistic Heavy Ion Collider (RHIC) beam-beam compensation at Brookhaven National Laboratory. The two similar electron lenses are located in IR10 between the DX magnets. One RHIC electron lens consists of one DC electron gun, one superconducting magnet, one electron collector and beam transport system.

  11. Energy-filtered cold electron transport at room temperature

    PubMed Central

    Bhadrachalam, Pradeep; Subramanian, Ramkumar; Ray, Vishva; Ma, Liang-Chieh; Wang, Weichao; Kim, Jiyoung; Cho, Kyeongjae; Koh, Seong Jin

    2014-01-01

    Fermi-Dirac electron thermal excitation is an intrinsic phenomenon that limits functionality of various electron systems. Efforts to manipulate electron thermal excitation have been successful when the entire system is cooled to cryogenic temperatures, typically <1 K. Here we show that electron thermal excitation can be effectively suppressed at room temperature, and energy-suppressed electrons, whose energy distribution corresponds to an effective electron temperature of ~45 K, can be transported throughout device components without external cooling. This is accomplished using a discrete level of a quantum well, which filters out thermally excited electrons and permits only energy-suppressed electrons to participate in electron transport. The quantum well (~2 nm of Cr2O3) is formed between source (Cr) and tunnelling barrier (SiO2) in a double-barrier-tunnelling-junction structure having a quantum dot as the central island. Cold electron transport is detected from extremely narrow differential conductance peaks in electron tunnelling through CdSe quantum dots, with full widths at half maximum of only ~15 mV at room temperature. PMID:25204839

  12. SUPPRESSION OF ENERGETIC ELECTRON TRANSPORT IN FLARES BY DOUBLE LAYERS

    SciTech Connect

    Li, T. C.; Drake, J. F.; Swisdak, M.

    2012-09-20

    During flares and coronal mass ejections, energetic electrons from coronal sources typically have very long lifetimes compared to the transit times across the systems, suggesting confinement in the source region. Particle-in-cell simulations are carried out to explore the mechanisms of energetic electron transport from the corona to the chromosphere and possible confinement. We set up an initial system of pre-accelerated hot electrons in contact with ambient cold electrons along the local magnetic field and let it evolve over time. Suppression of transport by a nonlinear, highly localized electrostatic electric field (in the form of a double layer) is observed after a short phase of free-streaming by hot electrons. The double layer (DL) emerges at the contact of the two electron populations. It is driven by an ion-electron streaming instability due to the drift of the back-streaming return current electrons interacting with the ions. The DL grows over time and supports a significant drop in temperature and hence reduces heat flux between the two regions that is sustained for the duration of the simulation. This study shows that transport suppression begins when the energetic electrons start to propagate away from a coronal acceleration site. It also implies confinement of energetic electrons with kinetic energies less than the electrostatic energy of the DL for the DL lifetime, which is much longer than the electron transit time through the source region.

  13. Cyclic electron transport around photosystem I: genetic approaches.

    PubMed

    Shikanai, Toshiharu

    2007-01-01

    The light reactions in photosynthesis convert light energy into chemical energy in the form of ATP and drive the production of NADPH from NADP+. The reactions involve two types of electron flow in the chloroplast. While linear electron transport generates both ATP and NADPH, photosystem I cyclic electron transport is exclusively involved in ATP synthesis. The physiological significance of photosystem I cyclic electron transport has been underestimated, and our knowledge of the machineries involved remains very limited. However, recent genetic approaches using Arabidopsis thaliana have clarified the essential functions of this electron flow in both photoprotection and photosynthesis. Based on several lines of evidence presented here, it is necessary to reconsider the fundamental mechanisms of chloroplast energetics.

  14. Nano-structured electron transporting materials for perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-01

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells.

  15. Nano-structured electron transporting materials for perovskite solar cells.

    PubMed

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-28

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells.

  16. Recent progress in understanding electron thermal transport in NSTX

    NASA Astrophysics Data System (ADS)

    Ren, Y.; Belova, E.; Gorelenkov, N.; Guttenfelder, W.; Kaye, S. M.; Mazzucato, E.; Peterson, J. L.; Smith, D. R.; Stutman, D.; Tritz, K.; Wang, W. X.; Yuh, H.; Bell, R. E.; Domier, C. W.; LeBlanc, B. P.

    2017-07-01

    The anomalous level of electron thermal transport inferred in magnetically confined configurations is one of the most challenging problems for the ultimate realization of fusion power using toroidal devices: tokamaks, spherical tori and stellarators. It is generally believed that plasma instabilities driven by the abundant free energy in fusion plasmas are responsible for the electron thermal transport. The National Spherical Torus eXperiment (NSTX) (Ono et al 2000 Nucl. Fusion 40 557) provides a unique laboratory for studying plasma instabilities and their relation to electron thermal transport due to its low toroidal field, high plasma beta, low aspect ratio and large E× B flow shear. Recent findings on NSTX have shown that multiple instabilities are required to explain observed electron thermal transport, given the wide range of equilibrium parameters due to different operational scenarios and radial regions in fusion plasmas. Here we review the recent progresses in understanding anomalous electron thermal transport in NSTX and focus on mechanisms that could drive electron thermal transport in the core region. The synergy between experiment and theoretical/numerical modeling is essential to achieving these progresses. The plans for newly commissioned NSTX-Upgrade will also be discussed.

  17. Recent progress in understanding electron thermal transport in NSTX

    DOE PAGES

    Ren, Y.; Belova, E.; Gorelenkov, N.; ...

    2017-03-10

    The anomalous level of electron thermal transport inferred in magnetically confined configurations is one of the most challenging problems for the ultimate realization of fusion power using toroidal devices: tokamaks, spherical tori and stellarators. It is generally believed that plasma instabilities driven by the abundant free energy in fusion plasmas are responsible for the electron thermal transport. The National Spherical Torus eXperiment (NSTX) (Ono et al 2000 Nucl. Fusion 40 557) provides a unique laboratory for studying plasma instabilities and their relation to electron thermal transport due to its low toroidal field, high plasma beta, low aspect ratio and largemore » ExB flow shear. Recent findings on NSTX have shown that multiple instabilities are required to explain observed electron thermal transport, given the wide range of equilibrium parameters due to different operational scenarios and radial regions in fusion plasmas. Here we review the recent progresses in understanding anomalous electron thermal transport in NSTX and focus on mechanisms that could drive electron thermal transport in the core region. The synergy between experiment and theoretical/ numerical modeling is essential to achieving these progresses. The plans for newly commissioned NSTX-Upgrade will also be discussed.« less

  18. Computer modeling of electron and proton transport in chloroplasts.

    PubMed

    Tikhonov, Alexander N; Vershubskii, Alexey V

    2014-07-01

    Photosynthesis is one of the most important biological processes in biosphere, which provides production of organic substances from atmospheric CO2 and water at expense of solar energy. In this review, we contemplate computer models of oxygenic photosynthesis in the context of feedback regulation of photosynthetic electron transport in chloroplasts, the energy-transducing organelles of the plant cell. We start with a brief overview of electron and proton transport processes in chloroplasts coupled to ATP synthesis and consider basic regulatory mechanisms of oxygenic photosynthesis. General approaches to computer simulation of photosynthetic processes are considered, including the random walk models of plastoquinone diffusion in thylakoid membranes and deterministic approach to modeling electron transport in chloroplasts based on the mass action law. Then we focus on a kinetic model of oxygenic photosynthesis that includes key stages of the linear electron transport, alternative pathways of electron transfer around photosystem I (PSI), transmembrane proton transport and ATP synthesis in chloroplasts. This model includes different regulatory processes: pH-dependent control of the intersystem electron transport, down-regulation of photosystem II (PSII) activity (non-photochemical quenching), the light-induced activation of the Bassham-Benson-Calvin (BBC) cycle. The model correctly describes pH-dependent feedback control of electron transport in chloroplasts and adequately reproduces a variety of experimental data on induction events observed under different experimental conditions in intact chloroplasts (variations of CO2 and O2 concentrations in atmosphere), including a complex kinetics of P700 (primary electron donor in PSI) photooxidation, CO2 consumption in the BBC cycle, and photorespiration. Finally, we describe diffusion-controlled photosynthetic processes in chloroplasts within the framework of the model that takes into account complex architecture of

  19. Study of Electron Transport and Amplification in Diamond

    SciTech Connect

    Ben-Zvi, Ilan; Muller, Erik

    2015-01-05

    The development of the Diamond Amplified Photocathode (DAP) has produced significant results under our previous HEP funded efforts both on the fabrication of working devices and the understanding of the underlying physics governing its performance. The results presented here substantiate the use of diamond as both a secondary electron amplifier for high-brightness, high-average-current electron sources and as a photon and particle detector in harsh radiation environments. Very high average current densities (>10A/cm2) have been transported through diamond material. The transport has been measured as a function of incident photon energy and found to be in good agreement with theoretical models. Measurements of the charge transport for photon energies near the carbon K-edge (290 eV for sp3 bonded carbon) have provided insight into carrier loss due to diffusion; modeling of this aspect of charge transport is underway. The response of diamond to nanosecond x-ray pulses has been measured; in this regime the charge transport is as expected. Electron emission from hydrogenated diamond has been measured using both electron and x-ray generated carriers; a gain of 178 has been observed for electron-generated carriers. The energy spectrum of the emitted electrons has been measured, providing insight into the electron affinity and ultimately the thermal emittance. The origin of charge trapping in diamond has been investigated for both bulk and surface trapping

  20. Chiral electron transport: Scattering through helical potentials

    NASA Astrophysics Data System (ADS)

    Yeganeh, Sina; Ratner, Mark A.; Medina, Ernesto; Mujica, Vladimiro

    2009-07-01

    We present a model for the transmission of spin-polarized electrons through oriented chiral molecules, where the chiral structure is represented by a helix. The scattering potential contains a confining term and a spin-orbit contribution that is responsible for the spin-dependent scattering of electrons by the molecular target. The differential scattering cross section is calculated for right- and left-handed helices and for arbitrary electron spin polarizations. We apply our model to explain chiral effects in the intensity of photoemitted polarized electrons transmitted through thin organic layers. These are molecular interfaces that exhibit spin-selective scattering with surprisingly large asymmetry factors as well as a number of remarkable magnetic properties. In our model, differences in intensity are generated by the preferential transmission of electron beams whose polarization is oriented in the same direction as the sense of advance of the helix. This model can be easily extended to the Landauer regime of conductance where conductance is due to elastic scattering, so that we can consider the conductance of chiral molecular junctions.

  1. Conditioner for a helically transported electron beam

    SciTech Connect

    Wang, C.

    1992-05-01

    The kinetic theory is developed to investigate a conditioner for a helically imported electron beam. Linear expressions for axial velocity spread are derived. Numerical simulation is used to check the theoretical results and examine nonlinear aspects of the conditioning process. The results show that in the linear regime the action of the beam conditioner on a pulsed beam mainly depends on the phase at which the beam enters the conditioner and depends only slightly on the operating wavelength. In the nonlinear regime, however, the action of the conditioner strongly depends on the operating wavelength and only slightly upon the entrance phase. For a properly chosen operating wavelength, a little less than the electron`s relativistic cyclotron wavelength, the conditioner can decrease the axial velocity spread of a pulsed beam down to less than one-third of its initial value.

  2. Coherent electron transport in a helical nanotube

    NASA Astrophysics Data System (ADS)

    Liang, Guo-Hua; Wang, Yong-Long; Du, Long; Jiang, Hua; Kang, Guang-Zhen; Zong, Hong-Shi

    2016-09-01

    The quantum dynamics of carriers bound to helical tube surfaces is investigated in a thin-layer quantization scheme. By numerically solving the open-boundary Schrödinger equation in curvilinear coordinates, geometric effect on the coherent transmission spectra is analysed in the case of single propagating mode as well as multimode. It is shown that, the coiling endows the helical nanotube with different transport properties from a bent cylindrical surface. Fano resonance appears as a purely geometric effect in the conductance, the corresponding energy of quasibound state is obviously influenced by the torsion and length of the nanotube. We also find new plateaus in the conductance. The transport of double-degenerate mode in this geometry is reminiscent of the Zeeman coupling between the magnetic field and spin angular momentum in quasi-one-dimensional structure.

  3. Neoclassical electron transport in tokamaks with neutral-beam injection

    SciTech Connect

    Helander, P.; Akers, R.J.

    2005-04-15

    The collisional interaction between neutral-beam ions and bulk plasma electrons leads to convective transport of particles and energy similar to the well-known Ware pinch. These transport fluxes are calculated, and it is found that the particle flux is outward when the neutral beams are in the same direction as the plasma current and inward otherwise, while the opposite holds for the electron heat transport. This effectively shifts the neutral-beam fueling profile approximately one fast-ion banana width outward during coinjection and inward during counterinjection, and could help to explain why very different plasma behavior is sometimes observed when the direction of the plasma current is reversed.

  4. Electronic transport and scattering times in tungsten-decorated graphene

    NASA Astrophysics Data System (ADS)

    Elias, Jamie A.; Henriksen, Erik A.

    2017-02-01

    The electronic transport properties of a monolayer graphene device have been studied before and after the deposition of a dilute coating of tungsten adatoms on the surface. For coverages up to 2.5% of a monolayer, we find tungsten adatoms simultaneously donate electrons to graphene and reduce the carrier mobility, impacting the zero- and finite-field transport properties. Two independent transport analyses suggest the adatoms lie nearly 1 nm above the surface. The presence of adatoms is also seen to impact the low-field magnetoresistance, altering the signatures of weak localization.

  5. A Deterministic Transport Code for Space Environment Electrons

    NASA Technical Reports Server (NTRS)

    Nealy, John E.; Chang, C. K.; Norman, Ryan B.; Blattnig, Steve R.; Badavi, Francis F.; Adamczyk, Anne M.

    2010-01-01

    A deterministic computational procedure has been developed to describe transport of space environment electrons in various shield media. This code is an upgrade and extension of an earlier electron code. Whereas the former code was formulated on the basis of parametric functions derived from limited laboratory data, the present code utilizes well established theoretical representations to describe the relevant interactions and transport processes. The shield material specification has been made more general, as have the pertinent cross sections. A combined mean free path and average trajectory approach has been used in the transport formalism. Comparisons with Monte Carlo calculations are presented.

  6. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: Transport Through a Precessing Spin Coupled to Noncollinearly Polarized Ferromagnetic Leads

    NASA Astrophysics Data System (ADS)

    Wang, Xian-Chao; Xin, Zi-Hua; Feng, Li-Ya

    2010-02-01

    The quantum electronic transport through a precessing magnetic spin coupled to noncollinearly polarized ferromagnetic leads (F-MS-F) has been studied in this paper. The nonequilibrium Green function approach is used to calculate local density of states (LDOS) and current in the presence of external bias. The characters of LDOS and the electronic current are obtained. The tunneling current is investigated for different precessing angle and different configurations of the magnetization of the leads. The investigation reveals that when the precessing angle takes θ < π/2 and negative bias is applied, the resonant tunneling current appears, otherwise, it appears when positive bias is applied. When the leads are totally polarized and the precessing angel takes 0, the tunneling current changes with the configuration of two leads; and it becomes zero when the two leads are antiparallel.

  7. PREFACE: Progress in Nonequilibrium Green's Functions IV

    NASA Astrophysics Data System (ADS)

    Bonitz, Michael; Balzer, Karsten

    2010-04-01

    This is the fourth volume1 of articles on the theory of Nonequilibrium Green's functions (NEGF) and their modern application in various fields such as plasma physics, semiconductor physics, molecular electronics and high energy physics. It contains 23 articles written by experts in many-body theory and quantum transport who summarize recent progress in their respective area of research. The articles are based on talks given at the interdisciplinary conference Progress in Nonequilibrium Green's functions IV which was held 17-21 August 2009 at the University of Glasgow, Scotland. This conference continues the tradition of the previous meetings which started in 1999 and which aimed at an informal exchange across field boundaries. The previous meetings and the earlier proceedings proved to be very stimulating not only for young researchers but also for experienced scientists, and we are convinced that this fourth volume will be as successful as the previous ones. As before, this volume includes only extended review-type papers which are written in a way that they are understandable to a broad interdisciplinary audience. All papers published in this volume of Journal of Physics: Conference Series have been peer reviewed through processes administrated by the Editors assuring highest scientific standards. In the review process some papers were substantially revised and improved and some were rejected. This conference would not have been possible without the remarkable work of the local organizing team around John Barker and Scott Roy and the generous financial support from the University of Glasgow and the Deutsche Forschungsgemeinschaft via SFB-Transregio 24. Michael Bonitz and Karsten Balzer Kiel, February 2010 1 The first two volumes are Progress in Nonequilibrium Green's functions, M Bonitz (ed) and Progress in Nonequilibrium Green's functions II, M Bonitz and D Semkat (eds), which were published by World Scientific (Singapore), in 2000 and 2003, respectively (ISBN

  8. Transport of secondary electrons and reactive species in ion tracks

    NASA Astrophysics Data System (ADS)

    Surdutovich, Eugene; Solov'yov, Andrey V.

    2015-08-01

    The transport of reactive species brought about by ions traversing tissue-like medium is analysed analytically. Secondary electrons ejected by ions are capable of ionizing other molecules; the transport of these generations of electrons is studied using the random walk approximation until these electrons remain ballistic. Then, the distribution of solvated electrons produced as a result of interaction of low-energy electrons with water molecules is obtained. The radial distribution of energy loss by ions and secondary electrons to the medium yields the initial radial dose distribution, which can be used as initial conditions for the predicted shock waves. The formation, diffusion, and chemical evolution of hydroxyl radicals in liquid water are studied as well. COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy.

  9. Dissipative dynamics of a quantum two-state system in presence of nonequilibrium quantum noise

    NASA Astrophysics Data System (ADS)

    Mann, Niklas; Brüggemann, Jochen; Thorwart, Michael

    2016-12-01

    We analyze the real-time dynamics of a quantum two-state system in the presence of nonequilibrium quantum fluctuations. The latter are generated by a coupling of the two-state system to a single electronic level of a quantum dot which carries a nonequilibrium tunneling current. We restrict to the sequential tunneling regime and calculate the dynamics of the two-state system, of the dot population, and of the nonequilibrium charge current on the basis of a diagrammatic perturbative method valid for a weak tunneling coupling. We find a nontrivial dependence of the relaxation and dephasing rates of the two-state system due to the nonequilibrium fluctuations which is directly linked to the structure of the unperturbed central system. In addition, a Heisenberg-Langevin-equation of motion allows us to calculate the correlation function of the nonequilibrium fluctuations. By this, we obtain a generalized nonequilibrium fluctuation relation which includes the equilibrium fluctuation-dissipation theorem in the limit of zero transport voltage. A straightforward extension to the case with a time-periodic ac voltage is shown.

  10. Catalytic photoinduced electron transport across a lipid bilayer mediated by a membrane-soluble electron relay.

    PubMed

    Limburg, B; Bouwman, E; Bonnet, S

    2015-12-14

    Unidirectional photocatalytic electron transfer from a hydrophilic electron donor encapsulated in the interior of a liposome, to a hydrophilic electron acceptor on the other side of the membrane, has been achieved using the simple membrane-soluble electron relay 1-methoxy-N-methylphenazinium (MMP(+)). The total amount of photoproduct (>140 nmol) exceeds the number of moles of MMP(+) present (125 nmol), thus showing that the transport of electrons is catalytic.

  11. Photon-assisted electron transport in graphene: Scattering theory analysis

    SciTech Connect

    Trauzettel, B.; Blanter, Ya. M.; Morpurgo, A. F.

    2007-01-15

    Photon-assisted electron transport in ballistic graphene is analyzed using scattering theory. We show that the presence of an ac signal (applied to a gate electrode in a region of the system) has interesting consequences on electron transport in graphene, where the low energy dynamics is described by the Dirac equation. In particular, such a setup describes a feasible way to probe energy dependent transmission in graphene. This is of substantial interest because the energy dependence of transmission in mesoscopic graphene is the basis of many peculiar transport phenomena proposed in the recent literature. Furthermore, we discuss the relevance of our analysis of ac transport in graphene to the observability of zitterbewegung of electrons that behave as relativistic particles (but with a lower effective speed of light)

  12. A deterministic computational procedure for space environment electron transport

    NASA Astrophysics Data System (ADS)

    Nealy, John E.; Chang, C. K.; Norman, Ryan B.; Blattnig, Steve R.; Badavi, Francis F.; Adamczyk, Anne M.

    2010-08-01

    A deterministic computational procedure for describing the transport of electrons in condensed media is formulated to simulate the effects and exposures from spectral distributions typical of electrons trapped in planetary magnetic fields. The primary purpose for developing the procedure is to provide a means of rapidly performing numerous repetitive transport calculations essential for electron radiation exposure assessments for complex space structures. The present code utilizes well-established theoretical representations to describe the relevant interactions and transport processes. A combined mean free path and average trajectory approach is used in the transport formalism. For typical space environment spectra, several favorable comparisons with Monte Carlo calculations are made which have indicated that accuracy is not compromised at the expense of the computational speed.

  13. A Deterministic Computational Procedure for Space Environment Electron Transport

    NASA Technical Reports Server (NTRS)

    Nealy, John E.; Chang, C. K.; Norman, Ryan B.; Blattnig, Steve R.; Badavi, Francis F.; Adamcyk, Anne M.

    2010-01-01

    A deterministic computational procedure for describing the transport of electrons in condensed media is formulated to simulate the effects and exposures from spectral distributions typical of electrons trapped in planetary magnetic fields. The primary purpose for developing the procedure is to provide a means of rapidly performing numerous repetitive transport calculations essential for electron radiation exposure assessments for complex space structures. The present code utilizes well-established theoretical representations to describe the relevant interactions and transport processes. A combined mean free path and average trajectory approach is used in the transport formalism. For typical space environment spectra, several favorable comparisons with Monte Carlo calculations are made which have indicated that accuracy is not compromised at the expense of the computational speed.

  14. Ghost transmission: How large basis sets can make electron transport calculations worse

    SciTech Connect

    Herrmann, Carmen; Solomon, Gemma C.; Subotnik, Joseph E.; Mujica, Vladimiro; Ratner, Mark A.

    2010-01-01

    The Landauer approach has proven to be an invaluable tool for calculating the electron transport properties of single molecules, especially when combined with a nonequilibrium Green’s function approach and Kohn–Sham density functional theory. However, when using large nonorthogonal atom-centered basis sets, such as those common in quantum chemistry, one can find erroneous results if the Landauer approach is applied blindly. In fact, basis sets of triple-zeta quality or higher sometimes result in an artificially high transmission and possibly even qualitatively wrong conclusions regarding chemical trends. In these cases, transport persists when molecular atoms are replaced by basis functions alone (“ghost atoms”). The occurrence of such ghost transmission is correlated with low-energy virtual molecular orbitals of the central subsystem and may be interpreted as a biased and thus inaccurate description of vacuum transmission. An approximate practical correction scheme is to calculate the ghost transmission and subtract it from the full transmission. As a further consequence of this study, it is recommended that sensitive molecules be used for parameter studies, in particular those whose transmission functions show antiresonance features such as benzene-based systems connected to the electrodes in meta positions and other low-conducting systems such as alkanes and silanes.

  15. Electronic Transport in Phosphorus-Doped Silicon Nanocrystal Networks

    NASA Astrophysics Data System (ADS)

    Stegner, A. R.; Pereira, R. N.; Klein, K.; Lechner, R.; Dietmueller, R.; Brandt, M. S.; Stutzmann, M.; Wiggers, H.

    2008-01-01

    We have investigated the role of doping and paramagnetic states on the electronic transport of networks assembled from freestanding Si nanocrystals (Si-NCs). Electrically detected magnetic resonance (EDMR) studies on Si-NCs films, which show a strong increase of conductivity with doping of individual Si-NCs, reveal that P donors and Si dangling bonds contribute to dark conductivity via spin-dependent hopping, whereas in photoconductivity, these states act as spin-dependent recombination centers of photogenerated electrons and holes. Comparison between EDMR and conventional electron paramagnetic resonance shows that different subsets of P-doped nanocrystals contribute to the different transport processes.

  16. Electronic transport in phosphorus-doped silicon nanocrystal networks.

    PubMed

    Stegner, A R; Pereira, R N; Klein, K; Lechner, R; Dietmueller, R; Brandt, M S; Stutzmann, M; Wiggers, H

    2008-01-18

    We have investigated the role of doping and paramagnetic states on the electronic transport of networks assembled from freestanding Si nanocrystals (Si-NCs). Electrically detected magnetic resonance (EDMR) studies on Si-NCs films, which show a strong increase of conductivity with doping of individual Si-NCs, reveal that P donors and Si dangling bonds contribute to dark conductivity via spin-dependent hopping, whereas in photoconductivity, these states act as spin-dependent recombination centers of photogenerated electrons and holes. Comparison between EDMR and conventional electron paramagnetic resonance shows that different subsets of P-doped nanocrystals contribute to the different transport processes.

  17. Electron transport through nuclear pasta in magnetized neutron stars

    NASA Astrophysics Data System (ADS)

    Yakovlev, D. G.

    2015-10-01

    We present a simple model for electron transport in a possible layer of exotic nuclear clusters (in the so-called nuclear pasta layer) between the crust and liquid core of a strongly magnetized neutron star. The electron transport there can be strongly anisotropic and gyrotropic. The anisotropy is produced by different electron effective collision frequencies along and across local symmetry axis in domains of exotic ordered nuclear clusters and by complicated effects of the magnetic field. We also calculate averaged kinetic coefficients in case local domains are freely oriented. Possible applications of the obtained results and open problems are outlined.

  18. Experiments on viscous transport in pure-electron plasmas

    NASA Astrophysics Data System (ADS)

    Kriesel, Jason M.; Driscoll, C. Fred

    1999-12-01

    Viscous transport in pure-electron plasmas is a rearrangement of particles due to like-particle interactions, eventually leading to a confined global thermal equilibrium state. The measured transport is observed to be proportional to the shear in the total (E×B+diamagnetic) fluid rotation of the plasma, for both hollow and monotonic rotation profiles. We determine the local kinematic viscosity, κ, from measurements of the local flux of electrons. The measured viscosity is 50-104 times larger than expected from classical transport due to short-range velocity-scattering collisions, but is within a factor of 10 of recent theories by O'Neil and Dubin of transport due to long-range drift collisions. The measured viscosity scales with magnetic field and plasma length roughly as κ∝B/L. This scaling suggests a finite-length transport enhancement caused by particles interacting multiple times as they bounce axially between the ends of the plasma.

  19. Treating electron transport in MCNP{sup trademark}

    SciTech Connect

    Hughes, H.G.

    1996-12-31

    The transport of electrons and other charged particles is fundamentally different from that of neutrons and photons. A neutron, in aluminum slowing down from 0.5 MeV to 0.0625 MeV will have about 30 collisions; a photon will have fewer than ten. An electron with the same energy loss will undergo 10{sup 5} individual interactions. This great increase in computational complexity makes a single- collision Monte Carlo approach to electron transport unfeasible for many situations of practical interest. Considerable theoretical work has been done to develop a variety of analytic and semi-analytic multiple-scattering theories for the transport of charged particles. The theories used in the algorithms in MCNP are the Goudsmit-Saunderson theory for angular deflections, the Landau an theory of energy-loss fluctuations, and the Blunck-Leisegang enhancements of the Landau theory. In order to follow an electron through a significant energy loss, it is necessary to break the electron`s path into many steps. These steps are chosen to be long enough to encompass many collisions (so that multiple-scattering theories are valid) but short enough that the mean energy loss in any one step is small (for the approximations in the multiple-scattering theories). The energy loss and angular deflection of the electron during each step can then be sampled from probability distributions based on the appropriate multiple- scattering theories. This subsumption of the effects of many individual collisions into single steps that are sampled probabilistically constitutes the ``condensed history`` Monte Carlo method. This method is exemplified in the ETRAN series of electron/photon transport codes. The ETRAN codes are also the basis for the Integrated TIGER Series, a system of general-purpose, application-oriented electron/photon transport codes. The electron physics in MCNP is similar to that of the Integrated TIGER Series.

  20. Electron transport in micro to nanoscale solid state networks

    NASA Astrophysics Data System (ADS)

    Fairbanks, Matthew Stetson

    This dissertation focuses on low-dimensional electron transport phenomena in devices ranging from semiconductor electron 'billiards' to semimetal atomic clusters to gold nanoparticles. In each material system, the goal of this research is to understand how carrier transport occurs when many elements act in concert. In the semiconductor electron billiards, magnetoconductance fluctuations, the result of electron quantum interference within the device, are used as a probe of electron transport through arrays of one, two, and three connected billiards. By combining two established analysis techniques, this research demonstrates a novel method for determining the quantum energy level spacing in each of the arrays. That information in turn shows the extent (and limits) of the phase-coherent electron wavefunction in each of the devices. The use of the following two material systems, the semimetal atomic clusters and the gold nanoparticles, is inspired by the electron billiard results. First, the output of the simple, rectangular electron billiards, the magnetoconductance fluctuations, is quite generally found to be fractal. This research addresses the question of what output one might expect from a device with manifestly fractal geometry by simulating the electrical response of fractal resistor networks and by outlining a method to implement such devices in fractal aggregates of semimetal atomic clusters. Second, in gold nanoparticle arrays, the number of array elements can increase by orders of magnitude over the billiard arrays, all with the potential to stay in a similar, phase-coherent transport regime. The last portion of this dissertation details the fabrication of these nanoparticle-based devices and their electrical characteristics, which exhibit strong evidence for electron transport in the Coulomb-blockade regime. A sketch for further 'off-blockade' experiments to realize magnetoconductance fluctuations, i.e. phase-coherent electron phenomena, is presented.

  1. Topological transport in Dirac electronic systems: A concise review

    NASA Astrophysics Data System (ADS)

    Song, Hua-Ding; Sheng, Dian; Wang, An-Qi; Li, Jin-Guang; Yu, Da-Peng; Liao, Zhi-Min

    2017-03-01

    Various novel physical properties have emerged in Dirac electronic systems, especially the topological characters protected by symmetry. Current studies on these systems have been greatly promoted by the intuitive concepts of Berry phase and Berry curvature, which provide precise definitions of the topological orders. In this topical review, transport properties of topological insulator (Bi2Se3), topological Dirac semimetal (Cd3As2) and topological insulator-graphene heterojunction are presented and discussed. Perspectives about transport properties of two-dimensional topological nontrivial systems, including topological edge transport, topological valley transport and topological Weyl semimetals, are provided.

  2. Electronic and Ionic Transport in Polymers

    DTIC Science & Technology

    1988-07-12

    containing electrolytes such as Bu4,NBF4 and LiBF4 to demonstrate the effect of ion size on charge transport. We show that, compared to polypyrrole, in the...activated molecular sieves prior to use. Tetrabutylammonium fluoroborate (TBABF4), lithium fluoroborate ( LiBF4 ), and tetraethyl- ammonium tosylate...0.1M ( LiBF4 ) is shown in S Figure 2 with the CV for polypyrrole (PP) in the same medium for comparison. The apparent , oscillations in the CV of the

  3. Conditioner for a helically transported electron beam

    SciTech Connect

    Wang, C.

    1992-05-01

    The kinetic theory is developed to investigate a conditioner for a helically imported electron beam. Linear expressions for axial velocity spread are derived. Numerical simulation is used to check the theoretical results and examine nonlinear aspects of the conditioning process. The results show that in the linear regime the action of the beam conditioner on a pulsed beam mainly depends on the phase at which the beam enters the conditioner and depends only slightly on the operating wavelength. In the nonlinear regime, however, the action of the conditioner strongly depends on the operating wavelength and only slightly upon the entrance phase. For a properly chosen operating wavelength, a little less than the electron's relativistic cyclotron wavelength, the conditioner can decrease the axial velocity spread of a pulsed beam down to less than one-third of its initial value.

  4. Nonequilibrium Green's function formulation of intersubband absorption for nonparabolic single-band effective mass Hamiltonian

    SciTech Connect

    Kolek, Andrzej

    2015-05-04

    The formulas are derived that enable calculations of intersubband absorption coefficient within nonequilibrium Green's function method applied to a single-band effective-mass Hamiltonian with the energy dependent effective mass. The derivation provides also the formulas for the virtual valence band components of the two-band Green's functions which can be used for more exact estimation of the density of states and electrons and more reliable treatment of electronic transport in unipolar n-type heterostructure semiconductor devices.

  5. Monte Carlo simulations of electron transport in strongly attaching gases

    NASA Astrophysics Data System (ADS)

    Petrovic, Zoran; Miric, Jasmina; Simonovic, Ilija; Bosnjakovic, Danko; Dujko, Sasa

    2016-09-01

    Extensive loss of electrons in strongly attaching gases imposes significant difficulties in Monte Carlo simulations at low electric field strengths. In order to compensate for such losses, some kind of rescaling procedures must be used. In this work, we discuss two rescaling procedures for Monte Carlo simulations of electron transport in strongly attaching gases: (1) discrete rescaling, and (2) continuous rescaling. The discrete rescaling procedure is based on duplication of electrons randomly chosen from the remaining swarm at certain discrete time steps. The continuous rescaling procedure employs a dynamically defined fictitious ionization process with the constant collision frequency chosen to be equal to the attachment collision frequency. These procedures should not in any way modify the distribution function. Monte Carlo calculations of transport coefficients for electrons in SF6 and CF3I are performed in a wide range of electric field strengths. However, special emphasis is placed upon the analysis of transport phenomena in the limit of lower electric fields where the transport properties are strongly affected by electron attachment. Two important phenomena arise: (1) the reduction of the mean energy with increasing E/N for electrons in SF6, and (2) the occurrence of negative differential conductivity in the bulk drift velocity of electrons in both SF6 and CF3I.

  6. First principles study on the electronic transport properties of C60 and B80 molecular bridges

    NASA Astrophysics Data System (ADS)

    Zheng, X. H.; Hao, H.; Lan, J.; Wang, X. L.; Shi, X. Q.; Zeng, Z.

    2014-08-01

    The electronic transport properties of molecular bridges constructed by C60 and B80 molecules which have the same symmetry are investigated by first principles calculations combined with a non-equilibrium Green's function technique. It is found that, like C60, monomer B80 is a good conductor arising from the charge transfer from the leads to the molecule, while the dimer (B80)2 and (C60)2 are both insulators due to the potential barrier formed at the molecule-molecule interface. Our further study shows that, although both the homogeneous dimer (B80)2 and (C60)2 display poor conductivity, the heterogeneous dimer B80C60 shows a very high conductance as a result from the decreased HOMO-LUMO gap and the excess charge redistribution. Finally, we find that the conductivity of both (B80)2 and (C60)2 can be significantly improved by electron doping, for example, by doping C in (B80)2 and doping N in (C60)2.

  7. Solution of a generalized Boltzmann's equation for nonequilibrium charged-particle transport via localized and delocalized states

    NASA Astrophysics Data System (ADS)

    Stokes, Peter W.; Philippa, Bronson; Cocks, Daniel; White, Ronald D.

    2016-03-01

    We present a general phase-space kinetic model for charged-particle transport through combined localized and delocalized states, capable of describing scattering collisions, trapping, detrapping, and losses. The model is described by a generalized Boltzmann equation, for which an analytical solution is found in Fourier-Laplace space. The velocity of the center of mass and the diffusivity about it are determined analytically, together with the flux transport coefficients. Transient negative values of the free particle center-of-mass transport coefficients can be observed due to the trapping to, and detrapping from, localized states. A Chapman-Enskog-type perturbative solution technique is applied, confirming the analytical results and highlighting the emergence of a density gradient representation in the weak-gradient hydrodynamic regime. A generalized diffusion equation with a unique global time operator is shown to arise, reducing to the standard diffusion equation and a Caputo fractional diffusion equation in the normal and dispersive limits. A subordination transformation is used to solve the generalized diffusion equation by mapping from the solution of a corresponding standard diffusion equation.

  8. A non-equilibrium model for soil heating and moisture transport during extreme surface heating: the soil (heat-moisture-vapor) HMV-Model Version 1

    NASA Astrophysics Data System (ADS)

    Massman, W. J.

    2015-11-01

    Increased use of prescribed fire by land managers and the increasing likelihood of wildfires due to climate change require an improved modeling capability of extreme heating of soils during fires. This issue is addressed here by developing and testing the soil (heat-moisture-vapor) HMV-model, a 1-D (one-dimensional) non-equilibrium (liquid-vapor phase change) model of soil evaporation that simulates the coupled simultaneous transport of heat, soil moisture, and water vapor. This model is intended for use with surface forcing ranging from daily solar cycles to extreme conditions encountered during fires. It employs a linearized Crank-Nicolson scheme for the conservation equations of energy and mass and its performance is evaluated against dynamic soil temperature and moisture observations, which were obtained during laboratory experiments on soil samples exposed to surface heat fluxes ranging between 10 000 and 50 000 W m-2. The Hertz-Knudsen equation is the basis for constructing the model's non-equilibrium evaporative source term. Some unusual aspects of the model that were found to be extremely important to the model's performance include (1) a dynamic (temperature and moisture potential dependent) condensation coefficient associated with the evaporative source term, (2) an infrared radiation component to the soil's thermal conductivity, and (3) a dynamic residual soil moisture. This last term, which is parameterized as a function of temperature and soil water potential, is incorporated into the water retention curve and hydraulic conductivity functions in order to improve the model's ability to capture the evaporative dynamics of the strongly bound soil moisture, which requires temperatures well beyond 150 °C to fully evaporate. The model also includes film flow, although this phenomenon did not contribute much to the model's overall performance. In general, the model simulates the laboratory-observed temperature dynamics quite well, but is less precise (but

  9. Electronic Structure and Transport in Magnetic Multilayers

    SciTech Connect

    2008-02-18

    ORNL assisted Seagate Recording Heads Operations in the development of CIPS pin Valves for application as read sensors in hard disk drives. Personnel at ORNL were W. H. Butler and Xiaoguang Zhang. Dr. Olle Heinonen from Seagate RHO also participated. ORNL provided codes and materials parameters that were used by Seagate to model CIP GMR in their heads. The objectives were to: (1) develop a linearized Boltzmann transport code for describing CIP GMR based on realistic models of the band structure and interfaces in materials in CIP spin valves in disk drive heads; (2) calculate the materials parameters needed as inputs to the Boltzmann code; and (3) transfer the technology to Seagate Recording Heads.

  10. Pyradinodithiazole: An Electron-Accepting Monomer Unit for Hole-Transporting and Electron-Transporting Conjugated Copolymers.

    PubMed

    Ie, Yutaka; Sasada, Shohei; Karakawa, Makoto; Aso, Yoshio

    2015-09-18

    Pyradinodithiazole (PDTz) was designed as a new electron-accepting unit. The physical property measurements indicated that the PDTz unit has stronger electron-accepting characteristics than thiazolothiazole and benzodithiazole. A donor-acceptor copolymer containing PDTz as an acceptor unit was synthesized for hole-transporting semiconductors in organic photovoltaics (OPV). Furthermore, an acceptor-acceptor copolymer containing PDTz has also been developed for electron-transporting OPV materials. These copolymer-based blend films showed expected photovoltaic characteristics in individual OPV devices.

  11. Recovery of SINIS turnstile accuracy in a strongly nonequilibrium regime

    NASA Astrophysics Data System (ADS)

    Khaymovich, I. M.; Basko, D. M.

    2016-10-01

    We perform a theoretical study of nonequilibrium effects in charge transport through a hybrid single-electron transistor based on a small normal metal (N) island with the gate-controlled number of electrons, tunnel-coupled to voltage-biased superconducting (S) electrodes (SINIS). Focusing on the turnstile mode of the transistor operation with the gate voltage driven periodically, and electrons on the island being out of equilibrium, we find that the current quantization accuracy is a nonmonotonic function of the relaxation rate ΓF of the distribution function F (ɛ ) on the island due to tunneling, as compared to the drive frequency f , electron-electron 1 /τe e , and electron-phonon 1 /τe p h relaxation rates. Surprisingly, in the strongly nonequilibrium regime, f ≫ΓF≫τee -1,τep h -1 , the turnstile current plateau is recovered, similarly to the ideal equilibrium regime, τep h -1≫ΓF . The plateau is destroyed in the quasiequilibrium regime when the electron-electron relaxation is faster than tunneling.

  12. Electron transport and light-harvesting switches in cyanobacteria

    PubMed Central

    Mullineaux, Conrad W.

    2014-01-01

    Cyanobacteria possess multiple mechanisms for regulating the pathways of photosynthetic and respiratory electron transport. Electron transport may be regulated indirectly by controlling the transfer of excitation energy from the light-harvesting complexes, or it may be more directly regulated by controlling the stoichiometry, localization, and interactions of photosynthetic and respiratory electron transport complexes. Regulation of the extent of linear vs. cyclic electron transport is particularly important for controlling the redox balance of the cell. This review discusses what is known of the regulatory mechanisms and the timescales on which they occur, with particular regard to the structural reorganization needed and the constraints imposed by the limited mobility of membrane-integral proteins in the crowded thylakoid membrane. Switching mechanisms requiring substantial movement of integral thylakoid membrane proteins occur on slower timescales than those that require the movement only of cytoplasmic or extrinsic membrane proteins. This difference is probably due to the restricted diffusion of membrane-integral proteins. Multiple switching mechanisms may be needed to regulate electron transport on different timescales. PMID:24478787

  13. Electron transport and light-harvesting switches in cyanobacteria.

    PubMed

    Mullineaux, Conrad W

    2014-01-01

    Cyanobacteria possess multiple mechanisms for regulating the pathways of photosynthetic and respiratory electron transport. Electron transport may be regulated indirectly by controlling the transfer of excitation energy from the light-harvesting complexes, or it may be more directly regulated by controlling the stoichiometry, localization, and interactions of photosynthetic and respiratory electron transport complexes. Regulation of the extent of linear vs. cyclic electron transport is particularly important for controlling the redox balance of the cell. This review discusses what is known of the regulatory mechanisms and the timescales on which they occur, with particular regard to the structural reorganization needed and the constraints imposed by the limited mobility of membrane-integral proteins in the crowded thylakoid membrane. Switching mechanisms requiring substantial movement of integral thylakoid membrane proteins occur on slower timescales than those that require the movement only of cytoplasmic or extrinsic membrane proteins. This difference is probably due to the restricted diffusion of membrane-integral proteins. Multiple switching mechanisms may be needed to regulate electron transport on different timescales.

  14. Evidence for global electron transportation into the jovian inner magnetosphere.

    PubMed

    Yoshioka, K; Murakami, G; Yamazaki, A; Tsuchiya, F; Kimura, T; Kagitani, M; Sakanoi, T; Uemizu, K; Kasaba, Y; Yoshikawa, I; Fujimoto, M

    2014-09-26

    Jupiter's magnetosphere is a strong particle accelerator that contains ultrarelativistic electrons in its inner part. They are thought to be accelerated by whistler-mode waves excited by anisotropic hot electrons (>10 kiloelectron volts) injected from the outer magnetosphere. However, electron transportation in the inner magnetosphere is not well understood. By analyzing the extreme ultraviolet line emission from the inner magnetosphere, we show evidence for global inward transport of flux tubes containing hot plasma. High-spectral-resolution scanning observations of the Io plasma torus in the inner magnetosphere enable us to generate radial profiles of the hot electron fraction. It gradually decreases with decreasing radial distance, despite the short collisional time scale that should thermalize them rapidly. This indicates a fast and continuous resupply of hot electrons responsible for exciting the whistler-mode waves.

  15. Evidence for global electron transportation into the jovian inner magnetosphere

    NASA Astrophysics Data System (ADS)

    Yoshioka, K.; Murakami, G.; Yamazaki, A.; Tsuchiya, F.; Kimura, T.; Kagitani, M.; Sakanoi, T.; Uemizu, K.; Kasaba, Y.; Yoshikawa, I.; Fujimoto, M.

    2014-09-01

    Jupiter’s magnetosphere is a strong particle accelerator that contains ultrarelativistic electrons in its inner part. They are thought to be accelerated by whistler-mode waves excited by anisotropic hot electrons (>10 kiloelectron volts) injected from the outer magnetosphere. However, electron transportation in the inner magnetosphere is not well understood. By analyzing the extreme ultraviolet line emission from the inner magnetosphere, we show evidence for global inward transport of flux tubes containing hot plasma. High-spectral-resolution scanning observations of the Io plasma torus in the inner magnetosphere enable us to generate radial profiles of the hot electron fraction. It gradually decreases with decreasing radial distance, despite the short collisional time scale that should thermalize them rapidly. This indicates a fast and continuous resupply of hot electrons responsible for exciting the whistler-mode waves.

  16. Thermochemical nonequilibrium in atomic hydrogen at elevated temperatures

    NASA Technical Reports Server (NTRS)

    Scott, R. K.

    1972-01-01

    A numerical study of the nonequilibrium flow of atomic hydrogen in a cascade arc was performed to obtain insight into the physics of the hydrogen cascade arc. A rigorous mathematical model of the flow problem was formulated, incorporating the important nonequilibrium transport phenomena and atomic processes which occur in atomic hydrogen. Realistic boundary conditions, including consideration of the wall electrostatic sheath phenomenon, were included in the model. The governing equations of the asymptotic region of the cascade arc were obtained by writing conservation of mass and energy equations for the electron subgas, an energy conservation equation for heavy particles and an equation of state. Finite-difference operators for variable grid spacing were applied to the governing equations and the resulting system of strongly coupled, stiff equations were solved numerically by the Newton-Raphson method.

  17. Unification of trap-limited electron transport in semiconducting polymers.

    PubMed

    Nicolai, H T; Kuik, M; Wetzelaer, G A H; de Boer, B; Campbell, C; Risko, C; Brédas, J L; Blom, P W M

    2012-10-01

    Electron transport in semiconducting polymers is usually inferior to hole transport, which is ascribed to charge trapping on isolated defect sites situated within the energy bandgap. However, a general understanding of the origin of these omnipresent charge traps, as well as their energetic position, distribution and concentration, is lacking. Here we investigate electron transport in a wide range of semiconducting polymers by current-voltage measurements of single-carrier devices. We observe for this materials class that electron transport is limited by traps that exhibit a gaussian energy distribution in the bandgap. Remarkably, the electron-trap distribution is identical for all polymers considered: the number of traps amounts to 3 × 10(23) traps per m(3) centred at an energy of ~3.6 eV below the vacuum level, with a typical distribution width of ~0.1 eV. This indicates that the electron traps have a common origin that, we suggest, is most likely related to hydrated oxygen complexes. A consequence of this finding is that the trap-limited electron current can be predicted for any polymer.

  18. Effects of V-shaped edge defect and H-saturation on spin-dependent electronic transport of zigzag MoS2 nanoribbons

    NASA Astrophysics Data System (ADS)

    Li, Xin-Mei; Long, Meng-Qiu; Cui, Li-Ling; Xiao, Jin; Zhang, Xiao-Jiao; Zhang, Dan; Xu, Hui

    2014-07-01

    Based on nonequilibrium Green's function in combination with density functional theory calculations, the spin-dependent electronic transport properties of one-dimensional zigzag molybdenum disulfide (MoS2) nanoribbons with V-shaped defect and H-saturation on the edges have been studied. Our results show that the spin-polarized transport properties can be found in all the considered zigzag MoS2 nanoribbons systems. The edge defects, especially the V-shaped defect on the Mo edge, and H-saturation on the edges can suppress the electronic transport of the systems. Also, the spin-filtering and negative differential resistance behaviors can be observed obviously. The mechanisms are proposed for these phenomena.

  19. Signatures of the electronic nature of pairing in high-T(c) superconductors obtained by non-equilibrium boson spectroscopy.

    PubMed

    Krasnov, Vladimir M; Katterwe, Sven-Olof; Rydh, Andreas

    2013-01-01

    Understanding the pairing mechanism that gives rise to high-temperature superconductivity is one of the longest-standing problems of condensed-matter physics. Almost three decades after its discovery, even the question of whether or not phonons are involved remains a point of contention to some. Here we describe a technique for determining the spectra of bosons generated during the formation of Cooper pairs on recombination of hot electrons as they tunnel between the layers of a cuprate superconductor. The results obtained indicate that the bosons that mediate pairing decay over micrometre-scale distances and picosecond timescales, implying that they propagate at a speed of around 10⁶ m s⁻¹. This value is more than two orders of magnitude greater than the phonon propagation speed but close to Fermi velocity for electrons, suggesting that the pairing mechanism is mediated by unconventional repulsive electron-electron, rather than attractive electron-phonon, interactions.

  20. Effect of dephasing on DNA sequencing via transverse electronic transport

    SciTech Connect

    Zwolak, Michael; Krems, Matt; Pershin, Yuriy V; Di Ventra, Massimiliano

    2009-01-01

    We study theoretically the effects of dephasing on DNA sequencing in a nanopore via transverse electronic transport. To do this, we couple classical molecular dynamics simulations with transport calculations using scattering theory. Previous studies, which did not include dephasing, have shown that by measuring the transverse current of a particular base multiple times, one can get distributions of currents for each base that are distinguishable. We introduce a dephasing parameter into transport calculations to simulate the effects of the ions and other fluctuations. These effects lower the overall magnitude of the current, but have little effect on the current distributions themselves. The results of this work further implicate that distinguishing DNA bases via transverse electronic transport has potential as a sequencing tool.

  1. Mitochondrial ROS Produced via Reverse Electron Transport Extend Animal Lifespan.

    PubMed

    Scialò, Filippo; Sriram, Ashwin; Fernández-Ayala, Daniel; Gubina, Nina; Lõhmus, Madis; Nelson, Glyn; Logan, Angela; Cooper, Helen M; Navas, Plácido; Enríquez, Jose Antonio; Murphy, Michael P; Sanz, Alberto

    2016-04-12

    Increased production of reactive oxygen species (ROS) has long been considered a cause of aging. However, recent studies have implicated ROS as essential secondary messengers. Here we show that the site of ROS production significantly contributes to their apparent dual nature. We report that ROS increase with age as mitochondrial function deteriorates. However, we also demonstrate that increasing ROS production specifically through respiratory complex I reverse electron transport extends Drosophila lifespan. Reverse electron transport rescued pathogenesis induced by severe oxidative stress, highlighting the importance of the site of ROS production in signaling. Furthermore, preventing ubiquinone reduction, through knockdown of PINK1, shortens lifespan and accelerates aging; phenotypes that are rescued by increasing reverse electron transport. These results illustrate that the source of a ROS signal is vital in determining its effects on cellular physiology and establish that manipulation of ubiquinone redox state is a valid strategy to delay aging.

  2. Mitochondrial ROS Produced via Reverse Electron Transport Extend Animal Lifespan

    PubMed Central

    Scialò, Filippo; Sriram, Ashwin; Fernández-Ayala, Daniel; Gubina, Nina; Lõhmus, Madis; Nelson, Glyn; Logan, Angela; Cooper, Helen M.; Navas, Plácido; Enríquez, Jose Antonio; Murphy, Michael P.; Sanz, Alberto

    2016-01-01

    Summary Increased production of reactive oxygen species (ROS) has long been considered a cause of aging. However, recent studies have implicated ROS as essential secondary messengers. Here we show that the site of ROS production significantly contributes to their apparent dual nature. We report that ROS increase with age as mitochondrial function deteriorates. However, we also demonstrate that increasing ROS production specifically through respiratory complex I reverse electron transport extends Drosophila lifespan. Reverse electron transport rescued pathogenesis induced by severe oxidative stress, highlighting the importance of the site of ROS production in signaling. Furthermore, preventing ubiquinone reduction, through knockdown of PINK1, shortens lifespan and accelerates aging; phenotypes that are rescued by increasing reverse electron transport. These results illustrate that the source of a ROS signal is vital in determining its effects on cellular physiology and establish that manipulation of ubiquinone redox state is a valid strategy to delay aging. PMID:27076081

  3. Cyclic electron transport in C3 plants: fact or artefact?

    PubMed

    Johnson, Giles N

    2005-01-01

    The phenomenon of cyclic electron transport was first characterized in higher plant chloroplasts 50 years ago, yet there is still a debate about whether or not this is a physiological process. The recent isolation of mutants that appear to lack cyclic electron transport, as well as new data providing functional evidence for its occurrence, support the notion that this pathway plays an important role in plant responses to stress, providing a pH gradient across the thylakoid membrane to trigger non-photochemical quenching of chlorophyll fluorescence. At present, little is known about the regulation of cyclic electron transport, but it is possible that this is activated in response to a low redox potential in the chloroplast stroma.

  4. Progress in Simulating Turbulent Electron Thermal Transport in NSTX

    SciTech Connect

    Guttenfelder, Walter; Kaye, S. M.; Ren, Y.; Bell, R. E.; Hammett, G. W.; LeBlanc, B. P.; Mikkelsen, D. R.; Peterson, J. L.; Nevins, W. M.; Candy, J.; Yuh, H.

    2013-07-17

    Nonlinear simulations based on multiple NSTX discharge scenarios have progressed to help differentiate unique instability mechanisms and to validate with experimental turbulence and transport data. First nonlinear gyrokinetic simulations of microtearing (MT) turbulence in a high-beta NSTX H-mode discharge predict experimental levels of electron thermal transport that are dominated by magnetic flutter and increase with collisionality, roughly consistent with energy confinement times in dimensionless collisionality scaling experiments. Electron temperature gradient (ETG) simulations predict significant electron thermal transport in some low and high beta discharges when ion scales are suppressed by E x B shear. Although the predicted transport in H-modes is insensitive to variation in collisionality (inconsistent with confinement scaling), it is sensitive to variations in other parameters, particularly density gradient stabilization. In reversed shear (RS) Lmode discharges that exhibit electron internal transport barriers, ETG transport has also been shown to be suppressed nonlinearly by strong negative magnetic shear, s<<0. In many high beta plasmas, instabilities which exhibit a stiff beta dependence characteristic of kinetic ballooning modes (KBM) are sometimes found in the core region. However, they do not have a distinct finite beta threshold, instead transitioning gradually to a trapped electron mode (TEM) as beta is reduced to zero. Nonlinear simulations of this "hybrid" TEM/KBM predict significant transport in all channels, with substantial contributions from compressional magnetic perturbations. As multiple instabilities are often unstable simultaneously in the same plasma discharge, even on the same flux surface, unique parametric dependencies are discussed which may be useful for distinguishing the different mechanisms experimentally.

  5. Coherently driven, ultrafast electron-phonon dynamics in transport junctions

    SciTech Connect

    Szekely, Joshua E.; Seideman, Tamar

    2014-07-28

    Although the vast majority of studies of transport via molecular-scale heterojunctions have been conducted in the (static) energy domain, experiments are currently beginning to apply time domain approaches to the nanoscale transport problem, combining spatial with temporal resolution. It is thus an opportune time for theory to develop models to explore both new phenomena in, and new potential applications of, time-domain, coherently driven molecular electronics. In this work, we study the interaction of a molecular phonon with an electronic wavepacket transmitted via a conductance junction within a time-domain model that treats the electron and phonon on equal footing and spans the weak to strong electron-phonon coupling strengths. We explore interference between two coherent energy pathways in the electronic subspace, thus complementing previous studies of coherent phenomena in conduction junctions, where the stationary framework was used to study interference between spatial pathways. Our model provides new insights into phase decoherence and population relaxation within the electronic subspace, which have been conventionally treated by density matrix approaches that often rely on phenomenological parameters. Although the specific case of a transport junction is explored, our results are general, applying also to other instances of coupled electron-phonon systems.

  6. Electron cross-sections and transport in liquids and biomolecules

    NASA Astrophysics Data System (ADS)

    White, Ronald; Casey, M.; Cocks, D.; Konvalov, D.; Brunger, M. J.; Garcia, G.; Petrovic, Z.; McEachran, R.; Buckman, S. J.; de Urquijo, J.

    2016-09-01

    Modelling of electron induced processes in plasma medicine and radiation damage is reliant on accurate self-consistent sets of cross-sections for electrons in tissue. These cross-sections (and associated transport theory) must accurately account not only the electron-biomolecule interactions but also for the soft-condensed nature of tissue. In this presentation, we report on recent swarm experiments for electrons in gaseous water and tetrahydrofuran using the pulsed-Townsend experiment, and the associated development of self-consistent cross-section sets that arise from them. We also report on the necessary modifications to gas-phase cross-sections required to accurately treat electron transport in liquids. These modifications involve the treatment of coherent scattering and screening of the electron interaction potential as well as the development of a new transport theory to accommodate these cross-sections. The accuracy of the ab-initio cross-sections is highlighted through comparison of theory and experiment for electrons in liquid argon and xenon.

  7. Dissipative transport of thermalized electrons through a nanodevice

    NASA Astrophysics Data System (ADS)

    Wołoszyn, M.; Spisak, B. J.

    2017-08-01

    An equilibrium distribution function which corresponds to thermalization of electrons in contacts due to scattering processes is introduced for the purpose of reformulation of the inflow boundary conditions for the Wigner kinetic equation. The importance of the proposed concept for more realistic descriptions of transport phenomena in nanodevices is illustrated by determination of characteristics of the nanowire in cases of dissipative and dissipationless states of its active region. Quantitative results show how transport characteristics of the nanodevice are modified by the contacts.

  8. Collective microdynamics and noise suppression in dispersive electron beam transport

    SciTech Connect

    Gover, Avraham; Dyunin, Egor; Duchovni, Tamir; Nause, Ariel

    2011-12-15

    A general formulation is presented for deep collective interaction micro-dynamics in dispersive e-beam transport. In the regime of transversely coherent interaction, the formulation is applicable to both coherent and random temporal modulation of the electron beam. We demonstrate its use for determining the conditions for suppressing beam current noise below the classical shot-noise level by means of transport through a dispersive section with a small momentum compaction parameter.

  9. Quantum Transport in Solids: Two-Electron Processes.

    DTIC Science & Technology

    1995-07-01

    The central objective of this research program has been to study theoretically the underlying principles of quantum transport in solids. The area of...research investigated has emphasized the understanding of two electron processes in quantum transport . The problems have been treated analytically to...the extent possible through the use of dynamical localized Wannier functions. These results have been and are being incorporated in a full quantum

  10. Quantum Transport in Solids: Two-Electron Processes.

    DTIC Science & Technology

    1995-06-01

    The central objective of this research program has been to study theoretically the underlying principles of quantum transport in solids. The area of...research investigated has emphasized the understanding of two electron processes in quantum transport . The problems have been treated analytically to...the extent possible through the use of dynamical localized Wannier functions. These results have been and are being incorporated in a full quantum

  11. Simulation of electron transport in quantum well devices

    NASA Technical Reports Server (NTRS)

    Miller, D. R.; Gullapalli, K. K.; Reddy, V. R.; Neikirk, D. P.

    1992-01-01

    Double barrier resonant tunneling diodes (DBRTD) have received much attention as possible terahertz devices. Despite impressive experimental results, the specifics of the device physics (i.e., how the electrons propagate through the structure) are only qualitatively understood. Therefore, better transport models are warranted if this technology is to mature. In this paper, the Lattice Wigner function is used to explain the important transport issues associated with DBRTD device behavior.

  12. A numerical model for water and heat transport in freezing soils with nonequilibrium ice-water interfaces

    NASA Astrophysics Data System (ADS)

    Peng, Zhenyang; Tian, Fuqiang; Wu, Jingwei; Huang, Jiesheng; Hu, Hongchang; Darnault, Christophe J. G.

    2016-09-01

    A one-dimensional numerical model of heat and water transport in freezing soils is developed by assuming that ice-water interfaces are not necessarily in equilibrium. The Clapeyron equation, which is derived from a static ice-water interface using the thermal equilibrium theory, cannot be readily applied to a dynamic system, such as freezing soils. Therefore, we handled the redistribution of liquid water with the Richard's equation. In this application, the sink term is replaced by the freezing rate of pore water, which is proportional to the extent of supercooling and available water content for freezing by a coefficient, β. Three short-term laboratory column simulations show reasonable agreement with observations, with standard error of simulation on water content ranging between 0.007 and 0.011 cm3 cm-3, showing improved accuracy over other models that assume equilibrium ice-water interfaces. Simulation results suggest that when the freezing front is fixed at a specific depth, deviation of the ice-water interface from equilibrium, at this location, will increase with time. However, this deviation tends to weaken when the freezing front slowly penetrates to a greater depth, accompanied with thinner soils of significant deviation. The coefficient, β, plays an important role in the simulation of heat and water transport. A smaller β results in a larger deviation in the ice-water interface from equilibrium, and backward estimation of the freezing front. It also leads to an underestimation of water content in soils that were previously frozen by a rapid freezing rate, and an overestimation of water content in the rest of the soils.

  13. Ballistic electron transport in structured suspended semiconductor membranes

    SciTech Connect

    Pogosov, A. G.; Budantsev, M. V.; Zhdanov, E. Yu.; Pokhabov, D. A.

    2013-12-04

    We study ballistic electron transport in freely suspended AlAs/GaAs microstructures containing a high mobility two-dimensional electron gas with square lattice of antidots. We found that the magnetoresistance of the samples demonstrates commensurability oscillations both for the case of non-suspended and suspended devices. The temperature dependence of the commensurability oscillations is similar for both cases. However, the critical dc current, that suppresses these oscillations, in suspended samples is three times lower than in non-suspended ones. The observed phenomenon can be explained by peculiarities of the heat transport in membranes.

  14. Electronic structure and thermoelectric transport of black phosphorus

    NASA Astrophysics Data System (ADS)

    Craco, L.; Pereira, T. A. da Silva; Leoni, S.

    2017-08-01

    We investigate anisotropic electronic structure and thermal transport properties of bulk black phosphorus (BP). Using density functional dynamical mean-field theory we first derive a correlation-induced electronic reconstruction, showing band-selective Kondoesque physics in this elemental p -band material. The resulting correlated picture is expected to shed light onto the temperature and doping dependent evolution of resistivity, Seebeck coefficient, and thermal conductivity, as seen in experiments on bulk single crystal BP. Therein, large anisotropic particle-hole excitations are key to consistently understand thermoelectric transport responses of pure and doped BP.

  15. Dynamics of charge transfer: Rate processes formulated with nonequilibrium Green's functions

    SciTech Connect

    Yeganeh, Sina; Ratner, Mark A.; Mujica, Vladimiro

    2007-04-28

    The authors examine the connection between electron transport under bias in a junction and nonadiabatic intramolecular electron transfer (ET). It is shown that under certain assumptions it is possible to define a stationary current that allows the computation of the intramolecular transfer rate using the same formalism that is employed in the description of transport. They show that the nonequilibrium Green's function formalism of quantum transport can be used to calculate the ET rate. The formal connection between electron transport and electron transfer is made, and they work out the simple case of an electronic level coupled to a vibrational mode representing a thermal bath and show that the result is the same as expected from a Fermi golden rule treatment, and in the high-temperature limit yields the Marcus electron transfer theory. The usefulness of this alternative formulation of rates is discussed.

  16. Electronic transport in benzodifuran single-molecule transistors.

    PubMed

    Xiang, An; Li, Hui; Chen, Songjie; Liu, Shi-Xia; Decurtins, Silvio; Bai, Meilin; Hou, Shimin; Liao, Jianhui

    2015-05-07

    Benzodifuran (BDF) single-molecule transistors have been fabricated in electromigration break junctions for electronic measurements. The inelastic electron tunneling spectrum validates that the BDF molecule is the pathway of charge transport. The gating effect is analyzed in the framework of a single-level tunneling model combined with transition voltage spectroscopy (TVS). The analysis reveals that the highest occupied molecular orbital (HOMO) of the thiol-terminated BDF molecule dominates the charge transport through Au-BDF-Au junctions. Moreover, the energy shift of the HOMO caused by the gate voltage is the main reason for conductance modulation. In contrast, the electronic coupling between the BDF molecule and the gold electrodes, which significantly affects the low-bias junction conductance, is only influenced slightly by the applied gate voltage. These findings will help in the design of future molecular electronic devices.

  17. Auxiliary electron transport pathways in chloroplasts of microalgae.

    PubMed

    Peltier, Gilles; Tolleter, Dimitri; Billon, Emmanuelle; Cournac, Laurent

    2010-11-01

    Microalgae are photosynthetic organisms which cover an extraordinary phylogenic diversity and have colonized extremely diverse habitats. Adaptation to contrasted environments in terms of light and nutrient's availabilities has been possible through a high flexibility of the photosynthetic machinery. Indeed, optimal functioning of photosynthesis in changing environments requires a fine tuning between the conversion of light energy by photosystems and its use by metabolic reaction, a particularly important parameter being the balance between phosphorylating (ATP) and reducing (NADPH) power supplies. In addition to the main route of electrons operating during oxygenic photosynthesis, called linear electron flow or Z scheme, auxiliary routes of electron transfer in interaction with the main pathway have been described. These reactions which include non-photochemical reduction of intersystem electron carriers, cyclic electron flow around PSI, oxidation by molecular O(2) of the PQ pool or of the PSI electron acceptors, participate in the flexibility of photosynthesis by avoiding over-reduction of electron carriers and modulating the NADPH/ATP ratio depending on the metabolic demand. Forward or reverse genetic approaches performed in model organisms such as Arabidopsis thaliana for higher plants, Chlamydomonas reinhardtii for green algae and Synechocystis for cyanobacteria allowed identifying molecular components involved in these auxiliary electron transport pathways, including Ndh-1, Ndh-2, PGR5, PGRL1, PTOX and flavodiiron proteins. In this article, we discuss the diversity of auxiliary routes of electron transport in microalgae, with particular focus in the presence of these components in the microalgal genomes recently sequenced. We discuss how these auxiliary mechanisms of electron transport may have contributed to the adaptation of microalgal photosynthesis to diverse and changing environments.

  18. An orbital rule for electron transport in molecules.

    PubMed

    Yoshizawa, Kazunari

    2012-09-18

    The transfer of electrons in molecules and solids is an essential process both in biological systems and in electronic devices. Devices that take advantage of the unique electronic properties of a single molecule have attracted much attention, and applications of these devices include molecular wire, molecular memory, and molecular diodes. The so-called Landauer formula with Green's function techniques provides a basis for theoretical calculations of coherent electron transport in metal-molecule-metal junctions. We have developed a chemical way of thinking about electron transport in molecules in terms of frontier orbital theory. The phase and amplitude of the HOMO and LUMO of π-conjugated molecules determine the essential properties of their electron transport. By considering a close relationship between Green's function and the molecular orbital, we derived an orbital rule that would help our chemical understanding of the phenomenon. First, the sign of the product of the orbital coefficients at sites r and s in the HOMO should be different from the sign of the product of the orbital coefficients at sites r and s in the LUMO. Second, sites r and s in which the amplitude of the HOMO and LUMO is large should be connected. The derived rule allows us to predict essential electron transport properties, which significantly depend on the route of connection between a molecule and electrodes. Qualitative analyses of the site-dependent electron transport in naphthalene (as shown in the graphics) demonstrate that connections 1-4, 1-5, 2-3, and 2-6 are symmetry-allowed for electron transmission, while connections 1-8 and 2-7 are symmetry-forbidden. On the basis of orbital interaction analysis, we have extended this rule to metal-molecule-metal junctions of dithiol derivatives in which two gold electrodes have direct contacts with a molecule through two Au-S bonds. Recently we confirmed these theoretical predictions experimentally by using nanofabricated mechanically

  19. Study of Electron Transport and Amplification in Diamond

    SciTech Connect

    Muller, Erik M.; Ben-Zvi, Ilan

    2013-03-31

    As a successful completion of this award, my group has demonstrated world-leading electron gain from diamond for use in a diamond-amplified photocathode. Also, using high-resolution photoemission measurements we were able to uncover exciting new physics of the electron emission mechanisms from hydrogen terminated diamond. Our work, through the continued support of HEP, has resulted in a greater understanding of the diamond material science, including current limits, charge transport modeling, and spatial uniformity.

  20. Origin of electronic transport of lithium phthalocyanine iodine crystal

    SciTech Connect

    Koike, Noritake; Oda, Masato; Shinozuka, Yuzo

    2013-12-04

    The electronic structures of Lithium Phthalocyanine Iodine are investigated using density functional theory. Comparing the band structures of several model crystals, the metallic conductivity of highly doped LiPcI{sub x} can be explained by the band of doped iodine. These results reveal that there is a new mechanism for electronic transport of doped organic semiconductors that the dopant band plays the main role.

  1. Electron transport in EBT in the low collision frequency limit

    SciTech Connect

    Hastings, D.E.

    1984-06-01

    A variational principle formulation is used to calculate the electron neoclassical transport coefficients in a bumpy torus for the low collisionality regime. The electron radial drift is calculated as a function of the plasma position and the poloidal electric field which is determined self-consistently. A bounce-averaged differential collision operator is used and the results are compared to previous treatments using a BGK operator.

  2. Non equilibrium electronic transport in multilayered nanostructures

    NASA Astrophysics Data System (ADS)

    Cruz-Rojas, Jesus

    Recent advances in strongly correlated materials have produced systems with novel and interesting properties like high Tc superconductors, Mott insulators and others. These novel properties have sparked an interest in industry as well as in academia as new devices are being developed. One such kind of device that can be fabricated is a heterostructure, in which layers of different compounds are stacked in a single direction. Modern deposition techniques like electron beam epitaxy, in which atomic layers of different materials are deposited one at a time creating the device, are capable of fabricating heterostructures with atomic precision. We propose a technique to study heterostructures composed of strongly correlated materials out of equilibrium. By using the Keldysh Green's function formalism in the dynamical mean field theory (DMFT) framework the properties of a multilayered device are analyzed. The system is composed of infinite dimensional 2D lattices, stacked in the z direction. The first and last planes are then connected to a bulk reservoir, and several metallic planes are used to connect the bulk reservoir to the barrier region. The barrier region is the system of interest, also known as the device. The device is composed of a number of planes where the system correlations have been turned on. The correlations are then model by using the Falicov-Kimball Hamiltonian. The device is then connected to the bulk once again from the opposite side using metallic planes creating a symmetric system. In order to study the non equilibrium properties of the device a linear vector potential A(t) = A0 + tE is turned on a long time in the past for a unit of time and then turned off. This in turn will create a current in the bulk, in effect current biasing the device, as opposed to a voltage bias in which opposite sides of the device are held to a different potential. In this document we will explain the importance of the subject, we will derive and develop the algorithm

  3. Role of Inelastic Electron–Phonon Scattering in Electron Transport through Ultra-Scaled Amorphous Phase Change Material Nanostructures

    SciTech Connect

    Liu, Jie; Xu, Xu; Anantram, M.P.

    2014-09-01

    The electron transport through ultra-scaled amorphous phase change material (PCM) GeTe is investigated by using ab initio molecular dynamics, density functional theory, and non-equilibrium Green’s function, and the inelastic electron–phonon scattering is accounted for by using the Born approximation. It is shown that, in ultra-scaled PCM device with 6 nm channel length, < 4 % of the energy carried by the incident electrons from the source is transferred to the atomic lattice before reaching the drain, indicating that the electron transport is largely elastic. Our simulation results show that the inelastic electron–phonon scattering, which plays an important role to excite trapped electrons in bulk PCM devices, exerts very limited influence on the current density value and the shape of current–voltage curve of ultra-scaled PCM devices. The analysis reveals that the Poole–Frenkel law and the Ohm’s law, which are the governing physical mechanisms of the bulk PCM devices, cease to be valid in the ultra-scaled PCM devices.

  4. Simulation of electron transport during electron-beam-induced deposition of nanostructures

    PubMed Central

    Jeschke, Harald O; Valentí, Roser

    2013-01-01

    Summary We present a numerical investigation of energy and charge distributions during electron-beam-induced growth of tungsten nanostructures on SiO2 substrates by using a Monte Carlo simulation of the electron transport. This study gives a quantitative insight into the deposition of energy and charge in the substrate and in the already existing metallic nanostructures in the presence of the electron beam. We analyze electron trajectories, inelastic mean free paths, and the distribution of backscattered electrons in different compositions and at different depths of the deposit. We find that, while in the early stages of the nanostructure growth a significant fraction of electron trajectories still interacts with the substrate, when the nanostructure becomes thicker the transport takes place almost exclusively in the nanostructure. In particular, a larger deposit density leads to enhanced electron backscattering. This work shows how mesoscopic radiation-transport techniques can contribute to a model that addresses the multi-scale nature of the electron-beam-induced deposition (EBID) process. Furthermore, similar simulations can help to understand the role that is played by backscattered electrons and emitted secondary electrons in the change of structural properties of nanostructured materials during post-growth electron-beam treatments. PMID:24367747

  5. Electron transport in magnetrons by a posteriori Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Costin, C.; Minea, T. M.; Popa, G.

    2014-02-01

    Electron transport across magnetic barriers is crucial in all magnetized plasmas. It governs not only the plasma parameters in the volume, but also the fluxes of charged particles towards the electrodes and walls. It is particularly important in high-power impulse magnetron sputtering (HiPIMS) reactors, influencing the quality of the deposited thin films, since this type of discharge is characterized by an increased ionization fraction of the sputtered material. Transport coefficients of electron clouds released both from the cathode and from several locations in the discharge volume are calculated for a HiPIMS discharge with pre-ionization operated in argon at 0.67 Pa and for very short pulses (few µs) using the a posteriori Monte Carlo simulation technique. For this type of discharge electron transport is characterized by strong temporal and spatial dependence. Both drift velocity and diffusion coefficient depend on the releasing position of the electron cloud. They exhibit minimum values at the centre of the race-track for the secondary electrons released from the cathode. The diffusion coefficient of the same electrons increases from 2 to 4 times when the cathode voltage is doubled, in the first 1.5 µs of the pulse. These parameters are discussed with respect to empirical Bohm diffusion.

  6. Molecular electronics: Some views on transport junctions and beyond

    PubMed Central

    Joachim, Christian; Ratner, Mark A.

    2005-01-01

    The field of molecular electronics comprises a fundamental set of issues concerning the electronic response of molecules as parts of a mesoscopic structure and a technology-facing area of science. We will overview some important aspects of these subfields. The most advanced ideas in the field involve the use of molecules as individual logic or memory units and are broadly based on using the quantum state space of the molecule. Current work in molecular electronics usually addresses molecular junction transport, where the molecule acts as a barrier for incoming electrons: This is the fundamental Landauer idea of “conduction as scattering” generalized to molecular junction structures. Another point of view in terms of superexchange as a guiding mechanism for coherent electron transfer through the molecular bridge is discussed. Molecules generally exhibit relatively strong vibronic coupling. The last section of this overview focuses on vibronic effects, including inelastic electron tunneling spectroscopy, hysteresis in junction charge transport, and negative differential resistance in molecular transport junctions. PMID:15956192

  7. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    DOE PAGES

    Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; ...

    2015-03-02

    Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor–acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances.more » Thus experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined.« less

  8. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    SciTech Connect

    Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; van Driel, Tim B.; Adachi, Shin -ichi; Bordage, Amélie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus O.; Galler, Andreas; Gawelda, Wojciech; Gosztola, David; Haldrup, Kristoffer; Harlang, Tobias; Liu, Yizhu; Møller, Klaus B.; Németh, Zoltán; Nozawa, Shunsuke; Pápai, Mátyás; Sato, Tokushi; Sato, Takahiro; Suarez-Alcantara, Karina; Togashi, Tadashi; Tono, Kensuke; Uhlig, Jens; Vithanage, Dimali A.; Wärnmark, Kenneth; Yabashi, Makina; Zhang, Jianxin; Sundström, Villy; Nielsen, Martin M.

    2015-03-02

    Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor–acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances. Thus experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined.

  9. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    PubMed Central

    Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; van Driel, Tim B.; Adachi, Shin-ichi; Bordage, Amélie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus O.; Galler, Andreas; Gawelda, Wojciech; Gosztola, David; Haldrup, Kristoffer; Harlang, Tobias; Liu, Yizhu; Møller, Klaus B.; Németh, Zoltán; Nozawa, Shunsuke; Pápai, Mátyás; Sato, Tokushi; Sato, Takahiro; Suarez-Alcantara, Karina; Togashi, Tadashi; Tono, Kensuke; Uhlig, Jens; Vithanage, Dimali A.; Wärnmark, Kenneth; Yabashi, Makina; Zhang, Jianxin; Sundström, Villy; Nielsen, Martin M.

    2015-01-01

    Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor–acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances. Experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined. PMID:25727920

  10. Signatures of the electronic nature of pairing in high-Tc superconductors obtained by non-equilibrium boson spectroscopy

    PubMed Central

    Krasnov, Vladimir M.; Katterwe, Sven-Olof; Rydh, Andreas

    2013-01-01

    Understanding the pairing mechanism that gives rise to high-temperature superconductivity is one of the longest-standing problems of condensed-matter physics. Almost three decades after its discovery, even the question of whether or not phonons are involved remains a point of contention to some. Here we describe a technique for determining the spectra of bosons generated during the formation of Cooper pairs on recombination of hot electrons as they tunnel between the layers of a cuprate superconductor. The results obtained indicate that the bosons that mediate pairing decay over micrometre-scale distances and picosecond timescales, implying that they propagate at a speed of around 106 m s−1. This value is more than two orders of magnitude greater than the phonon propagation speed but close to Fermi velocity for electrons, suggesting that the pairing mechanism is mediated by unconventional repulsive electron–electron, rather than attractive electron–phonon, interactions. PMID:24336159

  11. Nonequilibrium electronic phenomena and the chemical energy accommodation during heterogeneous recombination of atomic hydrogen on the manganese doped willemite

    NASA Astrophysics Data System (ADS)

    Grankin, D. V.; Grankin, V. P.; Styrov, V. V.; Sushchikh, M.

    2016-03-01

    The surface chemiluminescence of Zn2SiO4-Mn phosphor (λmax = 525 nm) has been studied under excitation by exoergic interaction of H-atoms with its surface. We have found that the pre-irradiation of the Zn2SiO4-Mn by UV light results in the transient increase in the luminescence intensity by two orders of magnitude. On the other hand, deposition of Pd-nanoparticles on the surface leads to luminescence quenching. These two effects are associated with the energy accommodation in the gas-surface interaction via electronic channel by the filled electron traps of the insulating phosphor or by metallic electrons of the Pd-nanoparticles.

  12. First-principles study on the electronic and transport properties of periodically nitrogen-doped graphene and carbon nanotube superlattices

    NASA Astrophysics Data System (ADS)

    Xu, Fuming; Yu, Zhizhou; Gong, Zhirui; Jin, Hao

    2017-08-01

    Prompted by recent reports on √ 3 × √ 3 graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped graphene and carbon nanotube nanostructures. In these structures, nitrogen atoms substitute one-sixth p of the carbon atoms in the pristine hexagonal lattices with exact periodicity to form perfect √ 3 × √ 3 superlattices of graphene and carbon nanotubes. Multiple nanostructures of √ 3 × √ 3 graphene ribbons and carbon nanotubes are explored, and all configurations show nonmagnetic and metallic behaviors. The transport properties of √ 3 × √ 3 graphene and carbon nanotube superlattices are calculated utilizing the non-equilibrium Green's function formalism combined with density functional theory. The transmission spectrum through the pristine and √ 3 × √ 3 armchair carbon nanotube heterostructure shows quantized behavior under certain circumstances.

  13. Comparison of equilibrium ohmic and nonequilibrium swarm models for monitoring conduction electron evolution in high-altitude EMP calculations

    SciTech Connect

    Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric; Ji, Wei

    2016-10-17

    Here, atmospheric electromagnetic pulse (EMP) events are important physical phenomena that occur through both man-made and natural processes. Radiation-induced currents and voltages in EMP can couple with electrical systems, such as those found in satellites, and cause significant damage. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. CHAP-LA (Compton High Altitude Pulse-Los Alamos) is a state-of-the-art EMP code that solves Maxwell inline images equations for gamma source-induced electromagnetic fields in the atmosphere. In EMP, low-energy, conduction electrons constitute a conduction current that limits the EMP by opposing the Compton current. CHAP-LA calculates the conduction current using an equilibrium ohmic model. The equilibrium model works well at low altitudes, where the electron energy equilibration time is short compared to the rise time or duration of the EMP. At high altitudes, the equilibration time increases beyond the EMP rise time and the predicted equilibrium ionization rate becomes very large. The ohmic model predicts an unphysically large production of conduction electrons which prematurely and abruptly shorts the EMP in the simulation code. An electron swarm model, which implicitly accounts for the time evolution of the conduction electron energy distribution, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model previously in Pusateri et al. (2015). Here we demonstrate EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high-altitude, upward EMP modeling obtained by integrating a swarm model into CHAP-LA.

  14. Comparison of equilibrium ohmic and nonequilibrium swarm models for monitoring conduction electron evolution in high-altitude EMP calculations

    DOE PAGES

    Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric; ...

    2016-10-17

    Here, atmospheric electromagnetic pulse (EMP) events are important physical phenomena that occur through both man-made and natural processes. Radiation-induced currents and voltages in EMP can couple with electrical systems, such as those found in satellites, and cause significant damage. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. CHAP-LA (Compton High Altitude Pulse-Los Alamos) is a state-of-the-art EMP code that solves Maxwell inline images equations for gamma source-induced electromagnetic fields in the atmosphere. In EMP, low-energy, conduction electrons constitute a conduction current that limits the EMP by opposing themore » Compton current. CHAP-LA calculates the conduction current using an equilibrium ohmic model. The equilibrium model works well at low altitudes, where the electron energy equilibration time is short compared to the rise time or duration of the EMP. At high altitudes, the equilibration time increases beyond the EMP rise time and the predicted equilibrium ionization rate becomes very large. The ohmic model predicts an unphysically large production of conduction electrons which prematurely and abruptly shorts the EMP in the simulation code. An electron swarm model, which implicitly accounts for the time evolution of the conduction electron energy distribution, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model previously in Pusateri et al. (2015). Here we demonstrate EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high-altitude, upward EMP modeling obtained by integrating a swarm model into CHAP-LA.« less

  15. Comparison of equilibrium ohmic and nonequilibrium swarm models for monitoring conduction electron evolution in high-altitude EMP calculations

    NASA Astrophysics Data System (ADS)

    Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric; Ji, Wei

    2016-10-01

    Atmospheric electromagnetic pulse (EMP) events are important physical phenomena that occur through both man-made and natural processes. Radiation-induced currents and voltages in EMP can couple with electrical systems, such as those found in satellites, and cause significant damage. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. CHAP-LA (Compton High Altitude Pulse-Los Alamos) is a state-of-the-art EMP code that solves Maxwell's equations for gamma source-induced electromagnetic fields in the atmosphere. In EMP, low-energy, conduction electrons constitute a conduction current that limits the EMP by opposing the Compton current. CHAP-LA calculates the conduction current using an equilibrium ohmic model. The equilibrium model works well at low altitudes, where the electron energy equilibration time is short compared to the rise time or duration of the EMP. At high altitudes, the equilibration time increases beyond the EMP rise time and the predicted equilibrium ionization rate becomes very large. The ohmic model predicts an unphysically large production of conduction electrons which prematurely and abruptly shorts the EMP in the simulation code. An electron swarm model, which implicitly accounts for the time evolution of the conduction electron energy distribution, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model previously in Pusateri et al. (2015). Here we demonstrate EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high-altitude, upward EMP modeling obtained by integrating a swarm model into CHAP-LA.

  16. Fluctuating-bias controlled electron transport in molecular junctions

    NASA Astrophysics Data System (ADS)

    Ridley, Michael; MacKinnon, Angus; Kantorovich, Lev

    2016-05-01

    We consider the problem of transport through a multiterminal molecular junction in the presence of a stochastic bias, which can also be used to describe transport through fluctuating molecular energy levels. To describe these effects, we first make a simple extension of our previous work [Phys. Rev. B 91, 125433 (2015), 10.1103/PhysRevB.91.125433] to show that the problem of tunneling through noisy energy levels can be mapped onto the problem of a noisy driving bias, which appears in the Kadanoff-Baym equations for this system in an analogous manner to the driving term in the Langevin equation for a classical circuit. This formalism uses the nonequilibrium Green's function method to obtain analytically closed formulas for transport quantities within the wide-band limit approximation for an arbitrary time-dependent bias and it is automatically partition free. We obtain exact closed formulas for both the colored and white noise-averaged current at all times. In the long-time limit, these formulas possess a Landauer-Büttiker-type structure which enables the extraction of an effective transmission coefficient for the transport. Expanding the Fermi function into a series of simple poles, we find an exact formal relation between the parameters which characterize the bias fluctuations and the poles of the Fermi function. This enables us to describe the effect of the temperature and the strength of the fluctuations on the averaged current which we interpret as a quantum analog to the classical fluctuation-dissipation theorem. We use these results to convincingly refute some recent results on the multistability of the current through a fluctuating level, simultaneously verifying that our formalism satisfies some well-known theorems on the asymptotic current. Finally, we present numerical results for the current through a molecular chain which demonstrate a transition from nonlinear to linear I -V characteristics as the strength of fluctuations is increased, as well as a

  17. Pulse-Periodic Regimes of Kinetic Instabilities in the Non-Equilibrium Plasma of an Electron Cyclotron Resonance Discharge Maintained by Continuous-Wave Radiation of a 24 GHz Gyrotron

    NASA Astrophysics Data System (ADS)

    Mansfeld, D. A.; Viktorov, M. E.; Vodopyanov, A. V.

    2017-01-01

    We have experimentally discovered an instability, which manifests itself as precipitations of hot electrons occurring synchronously with generation of bursts of electromagnetic radiation, in the plasma of an electron cyclotron resonance discharge maintained by a high-power, continuous-wave radiation of a 24 GHz gyrotron, for the first time. The observed instability has the kinetic nature and is determined by the formation of the non-equilibrium velocity distribution of hot particles. Two possible explanations are proposed for the mechanism of wave excitation in a two-component plasma with a stationary source of non-equilibrium particles. The results of the studies performed are of interest for modeling of the dynamics of magnetospheric cyclotron masers.

  18. Comparison of the electronic transport properties of metallic graphene and silicene nanoribbons

    NASA Astrophysics Data System (ADS)

    Yamacli, Serhan

    2014-08-01

    Carbon-based materials such as carbon nanotubes and graphene nanoribbons are investigated extensively for the near future nanoelectronics technology. Considering the expertise on the processing of silicon, various implementations of silicon counterparts of these nanoscale components such as silicon nanotubes and silicene nanoribbons have also been reported recently. In this work, electronic transport properties of metallic graphene and silicene nanoribbons (GNRs and SiNRs) are compared. Ab initio simulations based on density functional theory combined with non-equilibrium Green's function formalism are used to obtain the voltage-dependent transmission spectra, resistance-voltage variations and the potential profiles of realistic metallic GNR and SiNR samples. The investigation of the variations of the transmission characteristics of the GNRs and SiNRs exposes that both nano structures show voltage-dependent resistances due to elastic potential scattering compliant with Büttiker formalism. However, the variation of the transmission spectra of GNRs by the applied voltage is lower than that of SiNRs indicating that metallic GNRs seem to be better candidates compared to their silicon counterparts for use as metallic interconnects.

  19. Molecular modeling of inelastic electron transport in molecular junctions

    NASA Astrophysics Data System (ADS)

    Jiang, Jun; Kula, Mathias; Luo, Yi

    2008-09-01

    A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally.

  20. Transport Experiments on 2D Correlated Electron Physics in Semiconductors

    SciTech Connect

    Tsui, Daniel

    2014-03-24

    This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.

  1. Requirement for Coenzyme Q in Plasma Membrane Electron Transport

    NASA Astrophysics Data System (ADS)

    Sun, I. L.; Sun, E. E.; Crane, F. L.; Morre, D. J.; Lindgren, A.; Low, H.

    1992-12-01

    Coenzyme Q is required in the electron transport system of rat hepatocyte and human erythrocyte plasma membranes. Extraction of coenzyme Q from the membrane decreases NADH dehydrogenase and NADH:oxygen oxidoreductase activity. Addition of coenzyme Q to the extracted membrane restores the activity. Partial restoration of activity is also found with α-tocopherylquinone, but not with vitamin K_1. Analogs of coenzyme Q inhibit NADH dehydrogenase and oxidase activity and the inhibition is reversed by added coenzyme Q. Ferricyanide reduction by transmembrane electron transport from HeLa cells is inhibited by coenzyme Q analogs and restored with added coenzyme Q10. Reduction of external ferricyanide and diferric transferrin by HeLa cells is accompanied by proton release from the cells. Inhibition of the reduction by coenzyme Q analogs also inhibits the proton release, and coenzyme Q10 restores the proton release activity. Trans-plasma membrane electron transport stimulates growth of serum-deficient cells, and added coenzyme Q10 increases growth of HeLa (human adenocarcinoma) and BALB/3T3 (mouse fibroblast) cells. The evidence is consistent with a function for coenzyme Q in a trans-plasma membrane electron transport system which influences cell growth.

  2. Investigation of electron beam transport in a helical undulator

    SciTech Connect

    Jeong, Y.U.; Lee, B.C.; Kim, S.K.

    1995-12-31

    Lossless transport of electrons through the undulator is essential for CW operation of the FELs driven by recirculating electrostatic accelerators. We calculate the transport ratio of an electron beam in a helical undulator by using a 3-D simulation code and compare the results with the experimental results. The energy and the current of the electron beam are 400 keV and 2 A, respectively. The 3-D distribution of the magnetic field of a practical permanent-magnet helical undulator is measured and is used in the calculations. The major parameters of the undutlator are : period = 32 mm, number of periods = 20, number of periods in adiabatic region = 3.5, magnetic field strength = 1.3 kG. The transport ratio is very sensitive to the injection condition of the electron beam such as the emittance, the diameter, the divergence, etc.. The injection motion is varied in the experiments by changing the e-gun voltage or the field strength of the focusing magnet located at the entrance of the undulator. It is confirmed experimentally and with simulations that most of the beam loss occurs at the adiabatic region of the undulator regardless of the length of the adiabatic region The effect of axial guiding magnetic field on the beam finish is investigated. According to the simulations, the increase of the strength of axial magnetic field from 0 to 1 kG results in the increase of the transport ratio from 15 % to 95%.

  3. ELECTRONIC AND TRANSPORT PROPERTIES OF THERMOELECTRIC Ru2Si3

    NASA Astrophysics Data System (ADS)

    Singh, David J.; Parker, David

    2013-08-01

    We report calculations of the doping and temperature dependent thermopower of Ru2Si3 based on Boltzmann transport theory and the first principles electronic structure. We find that the performance reported to date can be significantly improved by optimization of the doping level and that ultimately n-type should have higher ZT than p-type.

  4. Self-Oscillations of a spontaneous electric field in a nonequilibrium two-dimensional electron system under microwave irradiation

    NASA Astrophysics Data System (ADS)

    Dorozhkin, S. I.

    2015-07-01

    Self-oscillations of a microwave photovoltage with irregular interruptions have been discovered in the states with vanishing dc dissipation emerging in two-dimensional electron systems under microwave irradiation. The observed picture can be caused by transitions between a stable pole and a limiting cycle in the phase space of the systems (Andronov-Hopf bifurcation) that occur owing to fluctuations.

  5. Neoclassical electron and ion transport in toroidally rotating plasmas

    SciTech Connect

    Sugama, H.; Horton, W.

    1997-06-01

    Neoclassical transport processes of electrons and ions are investigated in detail for toroidally rotating axisymmetric plasmas with large flow velocities on the order of the ion thermal speed. The Onsager relations for the flow-dependent neoclassical transport coefficients are derived from the symmetry properties of the drift kinetic equation with the self-adjoint collision operator. The complete neoclassical transport matrix with the Onsager symmetry is obtained for the rotating plasma consisting of electrons and single-species ions in the Pfirsch{endash}Schl{umlt u}ter and banana regimes. It is found that the inward banana fluxes of particles and toroidal momentum are driven by the parallel electric field, which are phenomena coupled through the Onsager symmetric off-diagonal coefficients to the parallel currents caused by the radial thermodynamic forces conjugate to the inward fluxes, respectively. {copyright} {ital 1997 American Institute of Physics.}

  6. Pair tunneling resonance in the single-electron transport regime.

    PubMed

    Leijnse, M; Wegewijs, M R; Hettler, M H

    2009-10-09

    We predict a new electron pair tunneling (PT) resonance in nonlinear transport through quantum dots with positive charging energies exceeding the broadening due to thermal and quantum fluctuations. The PT resonance shows up in the single-electron transport (SET) regime as a peak in the derivative of the nonlinear conductance, d(2)I/dV(2), when the electrochemical potential of one electrode matches the average of two subsequent charge addition energies. For a single level quantum dot (Anderson model) we find the analytic peak shape and the dependence on temperature, magnetic field, and junction asymmetry and compare with the inelastic cotunneling peak which is of the same order of magnitude. In experimental transport spectroscopy the PT resonance may be mistaken for a weak SET resonance judging only by the voltage dependence of its position. Our results provide essential clues to avoid such erroneous interpretation.

  7. Energy-filtered Electron Transport Structures for Low-power Low-noise 2-D Electronics.

    PubMed

    Pan, Xuan; Qiu, Wanzhi; Skafidas, Efstratios

    2016-10-31

    In addition to cryogenic techniques, energy filtering has the potential to achieve high-performance low-noise 2-D electronic systems. Assemblies based on graphene quantum dots (GQDs) have been demonstrated to exhibit interesting transport properties, including resonant tunnelling. In this paper, we investigate GQDs based structures with the goal of producing energy filters for next generation lower-power lower-noise 2-D electronic systems. We evaluate the electron transport properties of the proposed GQD device structures to demonstrate electron energy filtering and the ability to control the position and magnitude of the energy passband by appropriate device dimensioning. We also show that the signal-to-thermal noise ratio performance of the proposed nanoscale device can be modified according to device geometry. The tunability of two-dimensional GQD structures indicates a promising route for the design of electron energy filters to produce low-power and low-noise electronics.

  8. Energy-filtered Electron Transport Structures for Low-power Low-noise 2-D Electronics

    PubMed Central

    Pan, Xuan; Qiu, Wanzhi; Skafidas, Efstratios

    2016-01-01

    In addition to cryogenic techniques, energy filtering has the potential to achieve high-performance low-noise 2-D electronic systems. Assemblies based on graphene quantum dots (GQDs) have been demonstrated to exhibit interesting transport properties, including resonant tunnelling. In this paper, we investigate GQDs based structures with the goal of producing energy filters for next generation lower-power lower-noise 2-D electronic systems. We evaluate the electron transport properties of the proposed GQD device structures to demonstrate electron energy filtering and the ability to control the position and magnitude of the energy passband by appropriate device dimensioning. We also show that the signal-to-thermal noise ratio performance of the proposed nanoscale device can be modified according to device geometry. The tunability of two-dimensional GQD structures indicates a promising route for the design of electron energy filters to produce low-power and low-noise electronics. PMID:27796343

  9. Energy-filtered Electron Transport Structures for Low-power Low-noise 2-D Electronics

    NASA Astrophysics Data System (ADS)

    Pan, Xuan; Qiu, Wanzhi; Skafidas, Efstratios

    2016-10-01

    In addition to cryogenic techniques, energy filtering has the potential to achieve high-performance low-noise 2-D electronic systems. Assemblies based on graphene quantum dots (GQDs) have been demonstrated to exhibit interesting transport properties, including resonant tunnelling. In this paper, we investigate GQDs based structures with the goal of producing energy filters for next generation lower-power lower-noise 2-D electronic systems. We evaluate the electron transport properties of the proposed GQD device structures to demonstrate electron energy filtering and the ability to control the position and magnitude of the energy passband by appropriate device dimensioning. We also show that the signal-to-thermal noise ratio performance of the proposed nanoscale device can be modified according to device geometry. The tunability of two-dimensional GQD structures indicates a promising route for the design of electron energy filters to produce low-power and low-noise electronics.

  10. Electronic properties and quantum transport in Graphene-based nanostructures

    NASA Astrophysics Data System (ADS)

    Dubois, S. M.-M.; Zanolli, Z.; Declerck, X.; Charlier, J.-C.

    2009-11-01

    Carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) represent a novel class of low-dimensional materials. All these graphene-based nanostructures are expected to display the extraordinary electronic, thermal and mechanical properties of graphene and are thus promising candidates for a wide range of nanoscience and nanotechnology applications. In this paper, the electronic and quantum transport properties of these carbon nanomaterials are reviewed. Although these systems share the similar graphene electronic structure, confinement effects are playing a crucial role. Indeed, the lateral confinement of charge carriers could create an energy gap near the charge neutrality point, depending on the width of the ribbon, the nanotube diameter, the stacking of the carbon layers regarding the different crystallographic orientations involved. After reviewing the transport properties of defect-free systems, doping and topological defects (including edge disorder) are also proposed as tools to taylor the quantum conductance in these materials. Their unusual electronic and transport properties promote these carbon nanomaterials as promising candidates for new building blocks in a future carbon-based nanoelectronics, thus opening alternatives to present silicon-based electronics devices.

  11. Characteristics of electron internal transport barrier in Heliotron J

    NASA Astrophysics Data System (ADS)

    Kenmochi, N.; Minami, T.; Takahashi, C.; Mochizuki, S.; Nishioka, K.; Kobayashi, S.; Nagasaki, K.; Nakamura, Y.; Okada, H.; Kado, S.; Yamamoto, S.; Ohshima, S.; Konoshima, S.; Weir, G. M.; Otani, Y.; Mizuuchi, T.

    2017-05-01

    The formation of an electron internal transport barrier (eITB) has been observed for the first time with centrally focused electron cyclotron heating (ECH) microwaves injected into plasma in Heliotron J. When the heating power per electron density ({P}{ECH}/{\\bar{n}}{{e}}) exceeds a threshold of 250× {10}-19 {kW} {{{m}}}3, transient increases of both the central T e and the core T e gradients are observed. A neoclassical (NC) calculation using the Sugama-Nishimura moment method predicts that the large positive radial electric field (E r) is formed in the core region. Heat transport analysis shows a significant reduction of the effective electron thermal diffusivity in the plasma with the eITB related to that without the eITB. The large gap between the experimentally obtained effective thermal diffusivity and the NC thermal diffusivity suggests that the suppression of anomalous transport contributes to the core improved confinement of the eITB plasma. The electron cyclotron emission measurement shows both the transient increase and the hysteresis phenomena during the eITB formation.

  12. Crystallization of germanium-carbon alloys -- Structure and electronic transport

    SciTech Connect

    John, T.M.; Blaesing, J.; Veit, P.; Druesedau, T.

    1997-07-01

    Amorphous Ge{sub 1{minus}x}C{sub x} alloys were deposited by rf-magnetron sputtering from a germanium target in methane-argon atmosphere. Structural investigations were performed by means of wide and small angle X-ray scattering, X-ray reflectometry and cross-sectional transmission electron microscopy. The electronic transport properties were characterized using Hall-measurements and temperature depended conductivity. The results of X-ray techniques together with the electron microscopy clearly prove the existence of a segregation of the electronic conductivity in the as-prepared films follows the Mott' T{sup {minus}1/4} law, indicating transport by a hopping process. After annealing at 870 K, samples with x {le} 0.4 show crystallization of the Ge-clusters with a crystallite size being a function of x. After Ge-crystallization, the conductivity increases by 4 to 5 orders of magnitude. Above room temperature, electronic transport is determined by a thermally activated process. For lower temperatures, the {sigma}(T) curves show a behavior which is determined by the crystallite size and the free carrier concentration, both depending on the carbon content.

  13. Stopping and transport of fast electrons in superdense matter

    SciTech Connect

    Okabayashi, A.; Habara, H.; Yabuuchi, T.; Iwawaki, T.; Tanaka, K. A.

    2013-08-15

    Studied is the stopping and transport of relativistic fast electrons in the vicinity of compressed dense plasma core relevant to fast ignition. Electromagnetic cascade Monte-Carlo is coupled to 2D-PIC simulation. The 2D PIC simulates input electron energy spectrum and angular dependence. The electron energy distributions after passing through the plasma core are calculated at different viewing angles, which well agree with the experiment below several MeV energy range. The implications of calculated results as to collisional damping on several MeV electrons are discussed with the theory based on the stopping power model. The spatial distribution of plasma temperature is also estimated via deposited energy by fast electrons, showing the strong heating at the core surface.

  14. Electron transport mechanisms in polymer-carbon sphere composites

    NASA Astrophysics Data System (ADS)

    Nieves, Cesar A.; Ramos, Idalia; Pinto, Nicholas J.; Zimbovskaya, Natalya A.

    2016-07-01

    A set of uniform carbon microspheres (CSs) whose diameters have the order of 0.125 μm to 10 μm was prepared from aqueous sucrose solution by means of hydrothermal carbonization of sugar molecules. A pressed pellet was composed by mixing CSs with polyethylene oxide (PEO). Electrical characterization of the pellet was carried out showing Ohmic current-voltage characteristics and temperature-dependent conductivity in the range of 80 K electron transport. It was shown that thermally induced electron tunneling between adjacent spheres may take on an important part in the electron transport through the CS/PEO composites.

  15. Assessment of nonequilibrium radiation computation methods for hypersonic flows

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra

    1993-01-01

    The present understanding of shock-layer radiation in the low density regime, as appropriate to hypersonic vehicles, is surveyed. Based on the relative importance of electron excitation and radiation transport, the hypersonic flows are divided into three groups: weakly ionized, moderately ionized, and highly ionized flows. In the light of this division, the existing laboratory and flight data are scrutinized. Finally, an assessment of the nonequilibrium radiation computation methods for the three regimes in hypersonic flows is presented. The assessment is conducted by comparing experimental data against the values predicted by the physical model.

  16. Transport in nanoscale systems: hydrodynamics, turbulence, and local electron heating

    NASA Astrophysics Data System (ADS)

    di Ventra, Massimiliano

    2007-03-01

    Transport in nanoscale systems is usually described as an open-boundary scattering problem. This picture, however, says nothing about the dynamical onset of steady states, their microscopic nature, or their dependence on initial conditions [1]. In order to address these issues, I will first describe the dynamical many-particle state via an effective quantum hydrodynamic theory [2]. This approach allows us to predict a series of novel phenomena like turbulence of the electron liquid [2], local electron heating in nanostructures [3], and the effect of electron viscosity on resistance [4]. I will provide both analytical results and numerical examples of first-principles electron dynamics in nanostructures using the above approach. I will also discuss possible experimental tests of our predictions. Work supported in part by NSF and DOE. [1] N. Bushong, N. Sai and M. Di Ventra, ``Approach to steady-state transport in nanoscale systems'' Nano Letters, 5 2569 (2005); M. Di Ventra and T.N. Todorov, ``Transport in nanoscale systems: the microcanonical versus grand-canonical picture,'' J. Phys. Cond. Matt. 16, 8025 (2004). [2] R. D'Agosta and M. Di Ventra, ``Hydrodynamic approach to transport and turbulence in nanoscale conductors,'' cond-mat/05123326; J. Phys. Cond. Matt., in press. [3] R. D'Agosta, N. Sai and M. Di Ventra, ``Local electron heating in nanoscale conductors,'' cond-mat/0605312; Nano Letters, in press. [4] N. Sai, M. Zwolak, G. Vignale and M. Di Ventra, ``Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems,'' Phys. Rev. Lett. 94, 186810 (2005).

  17. Ultrafast electron transport in graphene and magnetic nanostructures

    NASA Astrophysics Data System (ADS)

    Turchinovich, Dmitry

    2016-03-01

    Ultrafast terahertz spectroscopy is an ideal tool for observation of dynamics of charge, lattice and spin in solids on the most elementary timescale: in the regime ωτ ~ 1, where ω is the electromagnetic wave oscillation frequency, and τ is the characteristic timescale at which the fundamental phenomena in the three subsystems comprising the solid occur. In this paper two case studies will be discussed. (i) Ultrafast electron transport in graphene. We will show, that the free-carrier conductivity of graphene in arbitrary ultrafast, (sub-)picosecond electric fields is defined by the thermodynamic balance maintained within the electronic structure of graphene acting as thermalized electron gas. Within this simple thermodynamic picture, the electron gas quasi-instantaneously increases its temperature by absorbing the energy of driving ultrafast electric field, and at the same time cools down via a time-retarded, few picosecond-long process of phonon emission. The asymmetry in electron heating and cooling dynamics leads to heat accumulation in the electron population of graphene, concomitantly lowering the chemical potential for hotter electrons, and thereby reducing the intraband conductivity of graphene - an effect crucially important for understanding of ultrafast graphene transistors and photodetectors. (ii) We will also discuss the fundamental observation of spin-controlled electron conduction of Fermilevel electrons in ferromagnetic metals, and will directly quantify the Mott picture of conduction in ferromagnets - the effect directly employed in modern magnetic sensor technologies such as giant magnetoresistance.

  18. Hot Electrons and Energy Transport in Metals at MK Temperatures.

    NASA Astrophysics Data System (ADS)

    Roukes, Michael Lee

    Using a new technique involving the generation of hot carriers, we directly measure energy loss lifetimes for electrons in impure metals at mK temperatures. At these temperatures very weak inelastic scattering processes determine energy transport out of the electron gas. A temperature difference between the electron gas and the lattice can be induced by applying an extremely small electric field (of order 1 (mu)V/cm at 25 mK). This temperature difference reflects the rate at which electrons lose energy to the surroundings. The experiment is carried out using a pair of interdigitated thin film resistors mounted on a millidegree demagnetization cryostat: we obtain electron temperature directly by observing current fluctuations. Noise generated by the resistors is measured using an ultra-sensitive two -channel dc SQUID system, providing femtoamp resolution at KHz frequencies. A dc voltage applied across one resistor imposes the bias field causing electron heating. Phonon temperature in the metal lattice is obtained by measuring noise from a second (unbiased) resistor, which is tightly coupled thermally to the first (biased). Our measurements show that electron heating follows an E('2/5) power law in the regime where electron temperature is largely determined by the electric field, E. This implies a T('-3) law for the energy loss lifetime, suggesting electron -acoustic phonon processes dominate. In the mK temperature regime the conductivity is impurity limited and remains ohmic, even as the electrons heat. Assuming a T('3) dependence and extrapolating our measured rates to higher temperatures, we find agreement with electron-phonon rates measured above 1K in clean bulk metals. This contrasts with results from weak localization experiments showing a power law differing from T('3) and much faster rates. This difference arises because weak localization experiments measure the electron phase coherence lifetime; our electron heating experiments, however, measure an energy

  19. Application of Momentum Transfer Theory for Ion and Electron Transport in Pure Gases and in Gas Mixtures

    NASA Astrophysics Data System (ADS)

    Jovanović, J. V.; Vrhovac, S. B.

    2004-12-01

    In this paper we have presented two applications of Momentum Transfer Theory (MTT), which were both aimed at obtaining reliable data for modeling of non-equilibrium plasma. Transport properties of ion swarms in presence of Resonant Charge Transfer (RCT) collisions are studied using Momentum Transfer Theory (MTT). Using the developed MTT we tested a previously available anisotropic set of cross-sections for Ar++Ar collisions bay making the comparisons with the available data for the transverse diffusion coefficient. We also developed an anisotropic set of Ne++Ne integral cross-sections based on the available data for mobility, longitudinal and transverse diffusion. Anisotropic sets of cross-sections are needed for Monte Carlo simulations of ion transport and plasma models. Application of Blanc's Law for drift velocities of electrons and ions in gas mixtures at arbitrary reduced electric field strenghts E/n0 was studied theoretically and by numerical examples. Corrections for Blanc's Law that include effects of inelastic collisions were derived. In addition we have derived the common mean energy procedure that was proposed by Chiflikian in a general case both for ions and electrons. Both corrected common E/n0 and common mean energy procedures provide excellent results even for electrons at moderate E/n0 where application of Blanc's Law was regarded as impossible. In mixtures of two gases that have negative differential conductivity (NDC) even when neither of the two pure gases show NDC the Blanc's Law procedure was able to give excellent predictions.

  20. Application of Momentum Transfer Theory for Ion and Electron Transport in Pure Gases and in Gas Mixtures

    SciTech Connect

    Jovanovic, J.V.; Vrhovac, S. B.

    2004-12-01

    In this paper we have presented two applications of Momentum Transfer Theory (MTT), which were both aimed at obtaining reliable data for modeling of non-equilibrium plasma. Transport properties of ion swarms in presence of Resonant Charge Transfer (RCT) collisions are studied using Momentum Transfer Theory (MTT). Using the developed MTT we tested a previously available anisotropic set of cross-sections for Ar++Ar collisions bay making the comparisons with the available data for the transverse diffusion coefficient. We also developed an anisotropic set of Ne++Ne integral cross-sections based on the available data for mobility, longitudinal and transverse diffusion. Anisotropic sets of cross-sections are needed for Monte Carlo simulations of ion transport and plasma models. Application of Blanc's Law for drift velocities of electrons and ions in gas mixtures at arbitrary reduced electric field strengths E/n0 was studied theoretically and by numerical examples. Corrections for Blanc's Law that include effects of inelastic collisions were derived. In addition we have derived the common mean energy procedure that was proposed by Chiflikian in a general case both for ions and electrons. Both corrected common E/n0 and common mean energy procedures provide excellent results even for electrons at moderate E/n0 where application of Blanc's Law was regarded as impossible. In mixtures of two gases that have negative differential conductivity (NDC) even when neither of the two pure gases show NDC the Blanc's Law procedure was able to give excellent predictions.