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Sample records for gc5 non-equilibrium brn

  1. Non-equilibrium STLS approach to transport properties of single...

    Office of Scientific and Technical Information (OSTI)

    Non-equilibrium STLS approach to transport properties of single impurity Anderson model Citation Details In-Document Search Title: Non-equilibrium STLS approach to transport ...

  2. Non-equilibrium many body dynamics

    SciTech Connect (OSTI)

    Creutz, M.; Gyulassy, M.

    1997-09-22

    This Riken BNL Research Center Symposium on Non-Equilibrium Many Body Physics was held on September 23-25, 1997 as part of the official opening ceremony of the Center at Brookhaven National Lab. A major objective of theoretical work at the center is to elaborate on the full spectrum of strong interaction physics based on QCD, including the physics of confinement and chiral symmetry breaking, the parton structure of hadrons and nuclei, and the phenomenology of ultra-relativistic nuclear collisions related to the up-coming experiments at RHIC. The opportunities and challenges of nuclear and particle physics in this area naturally involve aspects of the many body problem common to many other fields. The aim of this symposium was to find common theoretical threads in the area of non-equilibrium physics and modern transport theories. The program consisted of invited talks on a variety topics from the fields of atomic, condensed matter, plasma, astrophysics, cosmology, and chemistry, in addition to nuclear and particle physics. Separate abstracts have been indexed into the database for contributions to this workshop.

  3. Fe Atomic Data for Non-equilibrium Ionization Plasmas Eriksen...

    Office of Scientific and Technical Information (OSTI)

    Fe Atomic Data for Non-equilibrium Ionization Plasmas Eriksen, Kristoffer A. Los Alamos National Laboratory; Fontes, Christopher J. Los Alamos National Laboratory; Colgan,...

  4. Electron Broadening of Isolated Lines with Stationary Non-Equilibrium...

    Office of Scientific and Technical Information (OSTI)

    Title: Electron Broadening of Isolated Lines with Stationary Non-Equilibrium Level Populations It is shown that a quantum kinetic theory approach to line broadening, extended to ...

  5. Non-equilibrium tunneling in zigzag graphene nanoribbon break...

    Office of Scientific and Technical Information (OSTI)

    Spintronic devices promise new faster and lower energy-consumption electronic systems. ... In this paper, by utilizing density functional theory and non-equilibrium green function ...

  6. Fe Atomic Data for Non-equilibrium Ionization Plasmas (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Fe Atomic Data for Non-equilibrium Ionization Plasmas Citation Details In-Document Search Title: Fe Atomic Data for Non-equilibrium Ionization Plasmas No abstract prepared. Authors: Eriksen, Kristoffer A. [1] ; Fontes, Christopher J. [1] ; Colgan, James P. [1] ; Zhang, Honglin [1] ; Hungerford, Aimee L. [1] ; Fryer, Christopher L. [1] ; Hughes, John P. [2] ; Smith, Randall K. [3] ; Badenes, Carles [4] + Show Author Affiliations Los Alamos National Laboratory Rutgers

  7. Boltzmann equation solver adapted to emergent chemical non-equilibrium

    SciTech Connect (OSTI)

    Birrell, Jeremiah; Wilkening, Jon; Rafelski, Johann

    2015-01-15

    We present a novel method to solve the spatially homogeneous and isotropic relativistic Boltzmann equation. We employ a basis set of orthogonal polynomials dynamically adapted to allow for emergence of chemical non-equilibrium. Two time dependent parameters characterize the set of orthogonal polynomials, the effective temperature T(t) and phase space occupation factor ?(t). In this first paper we address (effectively) massless fermions and derive dynamical equations for T(t) and ?(t) such that the zeroth order term of the basis alone captures the particle number density and energy density of each particle distribution. We validate our method and illustrate the reduced computational cost and the ability to easily represent final state chemical non-equilibrium by studying a model problem that is motivated by the physics of the neutrino freeze-out processes in the early Universe, where the essential physical characteristics include reheating from another disappearing particle component (e{sup }-annihilation)

  8. Non-Equilibrium Pathways during Electrochemical Phase Transformations in

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Single Crystals Revealed by Dynamic Chemical Imaging at Nanoscale Resolution | Stanford Synchrotron Radiation Lightsource Non-Equilibrium Pathways during Electrochemical Phase Transformations in Single Crystals Revealed by Dynamic Chemical Imaging at Nanoscale Resolution Friday, February 27, 2015 The energy density of current batteries is limited by the practical capacity of the positive electrode, which is the determined by the properties of the active material and its concentration in the

  9. Characterization of non equilibrium effects on high quality critical flows

    SciTech Connect (OSTI)

    Camelo, E.; Lemonnier, H.; Ochterbeck, J.

    1995-09-01

    The appropriate design of various pieces of safety equipment such as relief systems, relies on the accurate description of critical flow phenomena. Most of the systems of industrial interest are willing to be described by one-dimensional area-averaged models and a large fraction of them involves multi-component high gas quality flows. Within these circumstances, the flow is very likely to be of an annular dispersed nature and its description by two-fluid models requires various closure relations. Among the most sensitive closures, there is the interfacial area and the liquid entrained fraction. The critical flowrate depends tremendously on the accurate description of the non equilibrium which results from the correctness of the closure equations. In this study, two-component flows are emphasized and non equilibrium results mainly form the differences in the phase velocities. It is therefore of the utmost importance to have reliable data to characterize non equilibrium phenomena and to assess the validity of the closure models. A comprehensive description of air-water nozzle flows, with emphasis on the effect of the nozzle geometry, has been undertaken and some of the results are presented here which helps understanding the overall flow dynamics. Besides the critical flowrate, the presented material includes pressure profiles, droplet size and velocity, liquid film flowrate and liquid film thickness.

  10. High-Z Non-Equilibrium Physics and Bright X-ray Sources with...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: High-Z Non-Equilibrium Physics and Bright X-ray Sources with New Laser Targets Citation Details In-Document Search Title: High-Z Non-Equilibrium Physics and ...

  11. High-Z Non-Equilibrium Physics and Bright X-ray Sources with...

    Office of Scientific and Technical Information (OSTI)

    X-ray Sources with New Laser Targets Citation Details In-Document Search Title: High-Z Non-Equilibrium Physics and Bright X-ray Sources with New Laser Targets You are ...

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

    SciTech Connect (OSTI)

    Rezai, Raheleh Ebrahimi, Farshad

    2014-04-15

    In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electronelectron 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 currentvoltage 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 electronelectron 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 exponential behavior

  13. Non-equilibrium scaling analysis of the Kondo model with voltage bias

    SciTech Connect (OSTI)

    Fritsch, Peter Kehrein, Stefan

    2009-05-15

    The quintessential description of Kondo physics in equilibrium is obtained within a scaling picture that shows the buildup of Kondo screening at low temperature. For the non-equilibrium Kondo model with a voltage bias, the key new feature are decoherence effects due to the current across the impurity. In the present paper, we show how one can develop a consistent framework for studying the non-equilibrium Kondo model within a scaling picture of infinitesimal unitary transformations (flow equations). Decoherence effects appear naturally in third order of the {beta}-function and dominate the Hamiltonian flow for sufficiently large voltage bias. We work out the spin dynamics in non-equilibrium and compare it with finite temperature equilibrium results. In particular, we report on the behavior of the static spin susceptibility including leading logarithmic corrections and compare it with the celebrated equilibrium result as a function of temperature.

  14. Prediction of non-equilibrium solidification modes in austenitic stainless steel laser welds

    SciTech Connect (OSTI)

    Vitek, J.M.; David, S.A.

    1993-08-01

    A primary austenitic, non-equilibrium mode of solidification can be induced in many 300 series austenitic stainless steels by laser welding and other rapid solidification techniques. The change in solidification mode can often result in a fully austenitic microstructure compared to the two phase ferrite plus austenite microstructure that is commonly found after primary ferrite solidification. A predictive capability for the solidification mode under rapid solidification conditions such as laser welding is needed since the microstructure and properties are closely related to solidification behavior. Conventional constitutional diagrams do not predict with any reliability the change to non-equilibrium austenitic solidification mode. Several means that have been attempted to predict the solidification behavior under extreme conditions are reviewed. The Cr{sub EQ}/Ni{sub EQ} ratio is shown to be unreliable, at least with the equivalence factors commonly used. Theoretical calculations of growth rate competition between ferrite and austenite solidification show promise, but some ambiguity results from inaccuracy in thermophysical material parameters. Use of calculated thermodynamic parameters such as equilibrium and non-equilibrium liquidus and solidus temperatures also shows some promise. However, this approach is not completely satisfactory and reliable either. It is concluded that a reliable and accurate method for predicting the tendency of austenitic stainless steels to solidify in the non-equilibrium mode is not yet available.

  15. Non-equilibrium oxidation states of zirconium during early stages of metal oxidation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ma, Wen; Senanayake, Sanjaya D.; Herbert, F. William; Yildiz, Bilge

    2015-03-11

    The chemical state of Zr during the initial, self-limiting stage of oxidation on single crystal zirconium (0001), with oxide thickness on the order of 1 nm, was probed by synchrotron x-ray photoelectron spectroscopy. Quantitative analysis of the Zr 3d spectrum by the spectrum reconstruction method demonstrated the formation of Zr1+, Zr2+, and Zr3+ as non-equilibrium oxidation states, in addition to Zr4+ in the stoichiometric ZrO2. This finding resolves the long-debated question of whether it is possible to form any valence states between Zr0 and Zr4+ at the metal-oxide interface. As a result, the presence of local strong electric fields andmore » the minimization of interfacial energy are assessed and demonstrated as mechanisms that can drive the formation of these non-equilibrium valence states of Zr.« less

  16. Phase-field investigation on the non-equilibrium interface dynamics of rapid alloy solidification

    SciTech Connect (OSTI)

    Choi, Jeong

    2011-08-15

    The research program reported here is focused on critical issues that represent conspicuous gaps in current understanding of rapid solidification, limiting our ability to predict and control microstructural evolution (i.e. morphological dynamics and microsegregation) at high undercooling, where conditions depart significantly from local equilibrium. More specifically, through careful application of phase-field modeling, using appropriate thin-interface and anti-trapping corrections and addressing important details such as transient effects and a velocity-dependent (i.e. adaptive) numerics, the current analysis provides a reasonable simulation-based picture of non-equilibrium solute partitioning and the corresponding oscillatory dynamics associated with single-phase rapid solidification and show that this method is a suitable means for a self-consistent simulation of transient behavior and operating point selection under rapid growth conditions. Moving beyond the limitations of conventional theoretical/analytical treatments of non-equilibrium solute partitioning, these results serve to substantiate recent experimental findings and analytical treatments for single-phase rapid solidification. The departure from the equilibrium solid concentration at the solid-liquid interface was often observed during rapid solidification, and the energetic associated non-equilibrium solute partitioning has been treated in detail, providing possible ranges of interface concentrations for a given growth condition. Use of these treatments for analytical description of specific single-phase dendritic and cellular operating point selection, however, requires a model for solute partitioning under a given set of growth conditions. Therefore, analytical solute trapping models which describe the chemical partitioning as a function of steady state interface velocities have been developed and widely utilized in most of the theoretical investigations of rapid solidification. However, these

  17. Potential and flux field landscape theory. II. Non-equilibrium thermodynamics of spatially inhomogeneous stochastic dynamical systems

    SciTech Connect (OSTI)

    Wu, Wei; Wang, Jin

    2014-09-14

    We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.

  18. Laser induced plasma on copper target, a non-equilibrium model

    SciTech Connect (OSTI)

    Oumeziane, Amina Ait Liani, Bachir; Parisse, Jean-Denis

    2014-02-15

    The aim of this work is to present a comprehensive numerical model for the UV laser ablation of metal targets, it focuses mainly on the prediction of laser induced plasma thresholds, the effect of the laser-plasma interaction, and the importance of the electronic non-equilibrium in the laser induced plume and its expansion in the background gas. This paper describes a set of numerical models for laser-matter interaction between 193-248 and 355 nm lasers and a copper target. Along with the thermal effects inside the material resulting from the irradiation of the latter with the pulsed laser, the laser-evaporated matter interaction and the plasma formation are thoroughly modelled. In the laser induced plume, the electronic nonequilibrium and the laser beam absorption have been investigated. Our calculations of the plasmas ignition thresholds on copper targets have been validated and compared to experimental as well as theoretical results. Comparison with experiment data indicates that our results are in good agreement with those reported in the literature. Furthermore, the inclusion of electronic non-equilibrium in our work indicated that this important process must be included in models of laser ablation and plasma plume formation.

  19. Non-equilibrium oxidation states of zirconium during early stages of metal oxidation

    SciTech Connect (OSTI)

    Ma, Wen; Senanayake, Sanjaya D.; Herbert, F. William; Yildiz, Bilge

    2015-03-11

    The chemical state of Zr during the initial, self-limiting stage of oxidation on single crystal zirconium (0001), with oxide thickness on the order of 1 nm, was probed by synchrotron x-ray photoelectron spectroscopy. Quantitative analysis of the Zr 3d spectrum by the spectrum reconstruction method demonstrated the formation of Zr1+, Zr2+, and Zr3+ as non-equilibrium oxidation states, in addition to Zr4+ in the stoichiometric ZrO2. This finding resolves the long-debated question of whether it is possible to form any valence states between Zr0 and Zr4+ at the metal-oxide interface. As a result, the presence of local strong electric fields and the minimization of interfacial energy are assessed and demonstrated as mechanisms that can drive the formation of these non-equilibrium valence states of Zr.

  20. Collision integrals for charged-charged interaction in two-temperature non-equilibrium plasma

    SciTech Connect (OSTI)

    Ghorui, S.; Das, A. K.

    2013-09-15

    Choice of an appropriate form of shielding distance in the estimation of collision integrals under screened coulomb potential for two-temperature non-equilibrium plasma is addressed. Simple expressions for collision integrals for charged-charged interactions are derived. It is shown that while some of the formalisms used earlier completely ignore the presence of ions, the others incorporating it may result in negative collision integrals for the interactions involving particles at higher charged states. The parametric regimes of concern and impact of different formalisms on the computed transport properties are investigated with specific reference to nitrogen plasma. A revised definition of the shielding distance is proposed, which incorporates both electrons and ions, avoids the problem of negative collision integrals in all practical regimes of interest and results in calculated property values in close agreement with experimentally observed results.

  1. Entropy analysis on non-equilibrium two-phase flow models

    SciTech Connect (OSTI)

    Karwat, H.; Ruan, Y.Q.

    1995-09-01

    A method of entropy analysis according to the second law of thermodynamics is proposed for the assessment of a class of practical non-equilibrium two-phase flow models. Entropy conditions are derived directly from a local instantaneous formulation for an arbitrary control volume of a structural two-phase fluid, which are finally expressed in terms of the averaged thermodynamic independent variables and their time derivatives as well as the boundary conditions for the volume. On the basis of a widely used thermal-hydraulic system code it is demonstrated with practical examples that entropy production rates in control volumes can be numerically quantified by using the data from the output data files. Entropy analysis using the proposed method is useful in identifying some potential problems in two-phase flow models and predictions as well as in studying the effects of some free parameters in closure relationships.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 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

  3. Numerical solution of 2D wet steam flow with non-equilibrium condensation and real thermodynamics

    SciTech Connect (OSTI)

    Hric, V.; Halama, J.

    2015-03-10

    An approach to modeling of wet steam flow with non-equilibrium condensation phenomenon is presented. The first part of our flow model is homogeneous Euler system of transport equations for mass, momentum and total energy of wet steam (mixture). The additional second part describes liquid phase via non-homogeneous system of transport equations for moments of droplets number distribution function and relies on corrected classical nucleation theory. Moment equations are closed by linearization of droplet growth rate model. All necessary relations for thermodynamic properties of steam are provided by IAPWS set of equations. However, properties of condensate are simply modeled by liquid saturation data. Two real equations of state are implemented. Recently developed CFD formulation for entropy (does not require iteration process) and so-called IAPWS special gas equation for Helmholtz energy (one iteration loop is necessary). Flow model is validated on converging-diverging supersonic nozzle with Barschdorff geometry. Simulations were performed by in-house CFD code based on finite volume method and stiff character of equations was solved by symmetrical time operator splitting. Achieved results satisfactorily agreed with experimental data.

  4. Cosmological QCD phase transition in steady non-equilibrium dissipative Ho?avaLifshitz early universe

    SciTech Connect (OSTI)

    Khodadi, M. Sepangi, H.R.

    2014-07-15

    We study the phase transition from quarkgluon plasma to hadrons in the early universe in the context of non-equilibrium thermodynamics. According to the standard model of cosmology, a phase transition associated with chiral symmetry breaking after the electro-weak transition has occurred when the universe was about 110?s old. We focus attention on such a phase transition in the presence of a viscous relativistic cosmological background fluid in the framework of non-detailed balance Ho?avaLifshitz cosmology within an effective model of QCD. We consider a flat FriedmannRobertsonWalker universe filled with a non-causal and a causal bulk viscous cosmological fluid respectively and investigate the effects of the running coupling constants of Ho?avaLifshitz gravity, ?, on the evolution of the physical quantities relevant to a description of the early universe, namely, the temperature T, scale factor a, deceleration parameter q and dimensionless ratio of the bulk viscosity coefficient to entropy density (?)/s . We assume that the bulk viscosity cosmological background fluid obeys the evolution equation of the steady truncated (Eckart) and full version of the IsraelStewart fluid, respectively. -- Highlights: In this paper we have studied quarkhadron phase transition in the early universe in the context of the Ho?avaLifshitz model. We use a flat FRW universe with the bulk viscosity cosmological background fluid obeying the evolution equation of the steady truncated (Eckart) and full version of the IsraelStewart fluid, respectively.

  5. Influence of Penning effect on the plasma features in a non-equilibrium atmospheric pressure plasma jet

    SciTech Connect (OSTI)

    Chang, Zhengshi; Zhang, Guanjun; Jiang, Nan; Cao, Zexian

    2014-03-14

    Non-equilibrium atmospheric pressure plasma jet (APPJ) is a cold plasma source that promises various innovative applications. The influence of Penning effect on the formation, propagation, and other physical properties of the plasma bullets in APPJ remains a debatable topic. By using a 10?cm wide active electrode and a frequency of applied voltage down to 0.5?Hz, the Penning effect caused by preceding discharges can be excluded. It was found that the Penning effect originating in a preceding discharge helps build a conductive channel in the gas flow and provide seed electrons, thus the discharge can be maintained at a low voltage which in turn leads to a smaller propagation speed for the plasma bullet. Photographs from an intensified charge coupled device reveal that the annular structure of the plasma plume for He is irrelevant to the Penning ionization process arising from preceding discharges. By adding NH{sub 3} into Ar to introduce Penning effect, the originally filamentous discharge of Ar can display a rather extensive plasma plume in ambient as He. These results are helpful for the understanding of the behaviors of non-equilibrium APPJs generated under distinct conditions and for the design of plasma jet features, especially the spatial distribution and propagation speed, which are essential for application.

  6. The non-equilibrium response of a superconductor to pair-breaking radiation measured over a broad frequency band

    SciTech Connect (OSTI)

    Visser, P. J. de; Yates, S. J. C.; Guruswamy, T.; Goldie, D. J.; Withington, S.; Neto, A.; Llombart, N.; Baryshev, A. M.; Klapwijk, T. M.; Baselmans, J. J. A.

    2015-06-22

    We have measured the absorption of terahertz radiation in a BCS superconductor over a broad range of frequencies from 200 GHz to 1.1 THz, using a broadband antenna-lens system and a tantalum microwave resonator. From low frequencies, the response of the resonator rises rapidly to a maximum at the gap edge of the superconductor. From there on, the response drops to half the maximum response at twice the pair-breaking energy. At higher frequencies, the response rises again due to trapping of pair-breaking phonons in the superconductor. In practice, this is a measurement of the frequency dependence of the quasiparticle creation efficiency due to pair-breaking in a superconductor. The efficiency, calculated from the different non-equilibrium quasiparticle distribution functions at each frequency, is in agreement with the measurements.

  7. Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

    SciTech Connect (OSTI)

    Lindskog, M. Wacker, A.; Wolf, J. M.; Liverini, V.; Faist, J.; Trinite, V.; Maisons, G.; Carras, M.; Aidam, R.; Ostendorf, R.

    2014-09-08

    We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents, agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.

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

    SciTech Connect (OSTI)

    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.

  9. Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

    SciTech Connect (OSTI)

    Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.

    2015-04-28

    Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.

  10. Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.

    2015-04-28

    Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique valuemore » but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.« less

  11. Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids

    SciTech Connect (OSTI)

    Ghatage, Dhairyashil; Tomar, Gaurav Shukla, Ratnesh K.

    2015-03-28

    Non-equilibrium molecular dynamics (MD) simulations require imposition of non-periodic boundary conditions (NPBCs) that seamlessly account for the effect of the truncated bulk region on the simulated MD region. Standard implementation of specular boundary conditions in such simulations results in spurious density and force fluctuations near the domain boundary and is therefore inappropriate for coupled atomistic-continuum calculations. In this work, we present a novel NPBC model that relies on boundary atoms attached to a simple cubic lattice with soft springs to account for interactions from particles which would have been present in an untruncated full domain treatment. We show that the proposed model suppresses the unphysical fluctuations in the density to less than 1% of the mean while simultaneously eliminating spurious oscillations in both mean and boundary forces. The model allows for an effective coupling of atomistic and continuum solvers as demonstrated through multiscale simulation of boundary driven singular flow in a cavity. The geometric flexibility of the model enables straightforward extension to nonplanar complex domains without any adverse effects on dynamic properties such as the diffusion coefficient.

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

    SciTech Connect (OSTI)

    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 ?{sub 0} pair of (3.30??0.82 and 1.65??0.41), and the ion kinetic temperature of 7900??1800?K.

  13. THE ABUNDANCE OF MOLECULAR HYDROGEN AND ITS CORRELATION WITH MIDPLANE PRESSURE IN GALAXIES: NON-EQUILIBRIUM, TURBULENT, CHEMICAL MODELS

    SciTech Connect (OSTI)

    Mac Low, Mordecai-Mark; Glover, Simon C. O. E-mail: glover@uni-heidelberg.de

    2012-02-20

    Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R{sub mol} and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H{sub 2} from cold atomic gas. The formation timescale for H{sub 2} is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H{sub 2} formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H{sub 2} formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H{sub 2}. The observed correlation of R{sub mol} with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R{sub mol} with density. If we examine the value of R{sub mol} in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

  14. Strong lattice correlation of non-equilibrium quasiparticles in a pseudospin-1/2 Mott insulator Sr2IrO4

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Li, Yuelin; Schaller, Richard D.; Zhu, Mengze; Walko, Donald A.; Kim, Jungho; Ke, Xianglin; Miao, Ludi; Mao, Z. Q.

    2016-01-20

    In correlated oxides the coupling of quasiparticles to other degrees of freedom such as spin and lattice plays critical roles in the emergence of symmetry-breaking quantum ordered states such as high temperature superconductivity. We report a strong lattice coupling of photon-induced quasiparticles in spin-orbital coupling Mott insulator Sr2IrO4 probed via optical excitation. Combining time-resolved x-ray diffraction and optical spectroscopy techniques, we reconstruct a spatiotemporal map of the diffusion of these quasiparticles. Lastly, due to the unique electronic configuration of the quasiparticles, the strong lattice correlation is unexpected but extends the similarity between Sr2IrO4 and cuprates to a new dimension ofmore » electron-phonon coupling which persists under highly non-equilibrium conditions.« less

  15. Spin-polarization and spin-dependent logic gates in a double quantum ring based on Rashba spin-orbit effect: Non-equilibrium Green's function approach

    SciTech Connect (OSTI)

    Eslami, Leila, E-mail: Leslami@iust.ac.ir; Esmaeilzadeh, Mahdi, E-mail: mahdi@iust.ac.ir [Department of Physics, Iran University of Science and Technology, Tehran 16846 (Iran, Islamic Republic of)

    2014-02-28

    Spin-dependent electron transport in an open double quantum ring, when each ring is made up of four quantum dots and threaded by a magnetic flux, is studied. Two independent and tunable gate voltages are applied to induce Rashba spin-orbit effect in the quantum rings. Using non-equilibrium Green's function formalism, we study the effects of electron-electron interaction on spin-dependent electron transport and show that although the electron-electron interaction induces an energy gap, it has no considerable effect when the bias voltage is sufficiently high. We also show that the double quantum ring can operate as a spin-filter for both spin up and spin down electrons. The spin-polarization of transmitted electrons can be tuned from ?1 (pure spin-down current) to +1 (pure spin-up current) by changing the magnetic flux and/or the gates voltage. Also, the double quantum ring can act as AND and NOR gates when the system parameters such as Rashba coefficient are properly adjusted.

  16. Non-Equilibrium Nanoscale Self-Organization

    SciTech Connect (OSTI)

    Aziz, Michael J

    2006-03-09

    Self-organized one- and two-dimensional arrays of nanoscale surface features ("ripples" and "dots") sometimes form spontaneously on initially flat surfaces eroded by a directed ion beam in a process called "sputter patterning". Experiments on this sputter patterning process with focused and unfocused ion beams, combined with theoretical advances, have been responsible for a number of scientific advances. Particularly noteworthy are (i) the discovery of propagative, rather than dissipative, behavior under some ion erosion conditions, permitting a pattern to be fabricated at a large length scale and propagated over large distances while maintaining, or even sharpening, the sharpest features; (ii) the first demonstration of guided self-organization of sputter patterns, along with the observation that defect density is minimized when the spacing between boundaries is near an integer times the natural spatial period; and (iii) the discovery of metastability of smooth surfaces, which contradicts the nearly universally accepted linear stability theory that predicts that any surface is linearly unstable to sinusoidal perturbations of some wave vector.

  17. Langmuir probe measurements in a time-fluctuating-highly ionized non-equilibrium cutting arc: Analysis of the electron retarding part of the time-averaged current-voltage characteristic of the probe

    SciTech Connect (OSTI)

    Prevosto, L.; Mancinelli, B.; Kelly, H.; Instituto de Fsica del Plasma , Departamento de Fsica, Facultad de Ciencias Exactas y Naturales Ciudad Universitaria Pab. I, 1428 Buenos Aires

    2013-12-15

    This work describes the application of Langmuir probe diagnostics to the measurement of the electron temperature in a time-fluctuating-highly ionized, non-equilibrium cutting arc. The electron retarding part of the time-averaged current-voltage characteristic of the probe was analysed, assuming that the standard exponential expression describing the electron current to the probe in collision-free plasmas can be applied under the investigated conditions. A procedure is described which allows the determination of the errors introduced in time-averaged probe data due to small-amplitude plasma fluctuations. It was found that the experimental points can be gathered into two well defined groups allowing defining two quite different averaged electron temperature values. In the low-current region the averaged characteristic was not significantly disturbed by the fluctuations and can reliably be used to obtain the actual value of the averaged electron temperature. In particular, an averaged electron temperature of 0.98 0.07 eV (= 11400 800 K) was found for the central core of the arc (30 A) at 3.5 mm downstream from the nozzle exit. This average included not only a time-average over the time fluctuations but also a spatial-average along the probe collecting length. The fitting of the high-current region of the characteristic using such electron temperature value together with the corrections given by the fluctuation analysis showed a relevant departure of local thermal equilibrium in the arc core.

  18. Near-infrared spectroscopy of the Y0 WISEP J173835.52+273258.9 and the Y1 WISE J035000.32–565830.2: The importance of non-equilibrium chemistry

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Leggett, Sandy K.; Tremblin, Patrick; Saumon, Didier; Marley, Mark S.; Morley, Caroline V.; Amundsen, David S.; Baraffe, Isabelle; Chabrier, Gilles

    2016-06-03

    Here, we present new near-infrared spectra, obtained at Gemini Observatory, for two Y dwarfs: WISE J035000.32–565830.2 (W0350) and WISEP J173835.52+273258.9 (W1738). A FLAMINGOS-2 R = 540 spectrum was obtained for W0350, coveringmore » $$1.0\\lt \\lambda \\;\\mu {\\rm{m}}$$ $$\\lt \\;1.7$$, and a cross-dispersed Gemini near-infrared spectrograph R = 2800 spectrum was obtained for W1738, covering 0.993–1.087 μm, 1.191–1.305 μm, 1.589–1.631 μm, and 1.985–2.175 μm, in four orders. We also present revised YJH photometry for W1738, using new NIRI Y and J imaging, and a re-analysis of the previously published NIRI H-band images. We compare these data, together with previously published data for late-T and Y dwarfs, to cloud-free models of solar metallicity, calculated both in chemical equilibrium and with disequilibrium driven by vertical transport. We find that for the Y dwarfs, the non-equilibrium models reproduce the near-infrared data better than the equilibrium models. The remaining discrepancies suggest that fine-tuning the CH4/CO and NH3/N2 balance is needed. Improved trigonometric parallaxes would improve the analysis. Despite the uncertainties and discrepancies, the models reproduce the observed near-infrared spectra well. We find that for the Y0, W1738, $${T}_{{\\rm{eff}}}=425\\pm 25\\;{\\rm{K}}$$, and log $$g=4.0\\pm 0.25$$, and for the Y1, W0350, $${T}_{{\\rm{eff}}}=350\\pm 25\\;{\\rm{K}}$$, and log $$g=4.0\\pm 0.25$$. W1738 may be metal-rich. Based on evolutionary models, these temperatures and gravities correspond to a mass range for both Y dwarfs of 3–9 Jupiter masses, with W0350 being a cooler, slightly older, version of W1738; the age of W0350 is 0.3–3 Gyr, and the age of W1738 is 0.15–1 Gyr.« less

  19. Non-equilibrium electronic and phononic specific heat in systems...

    Office of Scientific and Technical Information (OSTI)

    DOE Contract Number: AC04-94AL85000 Resource Type: Journal Article Resource Relation: Journal Name: Applied Physics Letters; Related Information: Proposed for publication in ...

  20. Fe Atomic Data for Non-equilibrium Ionization Plasmas (Conference...

    Office of Scientific and Technical Information (OSTI)

    1 ; Hungerford, Aimee L. 1 ; Fryer, Christopher L. 1 ; Hughes, John P. 2 ; Smith, Randall K. 3 ; Badenes, Carles 4 + Show Author Affiliations Los Alamos National ...

  1. Fe Atomic Data for Non-equilibrium Ionization Plasmas (Conference...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Conference: AtomDB Work Week and Workshop ; 2012-08-06 - 2012-08-10 ; Cambridge, Massachusetts, United States Research Org: Los Alamos National Laboratory (LANL) ...

  2. Non-Equilibrium Pathways during Electrochemical Phase Transformations...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Friday, February 27, 2015 The energy density of current batteries is limited by the practical capacity of the positive electrode, which is the determined by the properties of the ...

  3. Modeling non-equilibrium phase transitions in isentropically...

    Office of Scientific and Technical Information (OSTI)

    The pressure drive is deduced by back integration of VISAR data from shots performed with Al samples. Authors: Kane, J ; Smith, R Publication Date: 2005-09-19 OSTI Identifier: ...

  4. Non-equilibrium chemical partitioning calculation for phase transforma...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and time dependent phase selection. The calculation programs were developed in C++ and fortran. In this program, we will integrate the existing calculation programs. Research area:...

  5. Modeling non-equilibrium phase transitions in isentropically...

    Office of Scientific and Technical Information (OSTI)

    In the experiments, the Bi samples are attached to windows of LiF or sapphire, and the velocity history of the sample-window interface is recorded with line VISAR. The 1D response ...

  6. Non-Equilibrium Magnetohydrodynamic Behavior of Plasmas having...

    Office of Scientific and Technical Information (OSTI)

    of Plasmas having Complex, Evolving Morphology Citation Details In-Document Search ... Country of Publication: United States Language: English Subject: 70 PLASMA PHYSICS AND ...

  7. Non-Equilibrium Magnetohydrodynamic Behavior of Plasmas having...

    Office of Scientific and Technical Information (OSTI)

    has been doing lab experiments where plasmas having morphology and behavior similar to solar and astrophysical plasmas are produced and studied. The solar experiment is mounted on...

  8. Equilibrium and non-equilibrium emission of complex fragments

    SciTech Connect (OSTI)

    Bowman, D.R.

    1989-08-01

    Complex fragment emission (Z{gt}2) has been studied in the reactions of 50, 80, and 100 MeV/u {sup 139}La + {sup 12}C, and 80 MeV/u {sup 139}La + {sup 27}Al, {sup nat}Cu, and {sup 197}Au. Charge, angle, and energy distributions were measured inclusively and in coincidence with other complex fragments, and were used to extract the source rapidities, velocity distributions, and cross sections. The experimental emission velocity distributions, charge loss distributions, and cross sections have been compared with calculations based on statistical compound nucleus decay. The binary signature of the coincidence events and the sharpness of the velocity distributions illustrate the primarily 2-body nature of the {sup 139}La + {sup 12}C reaction mechanism between 50 and 100 MeV/u. The emission velocities, angular distributions, and absolute cross sections of fragments of 20{le}Z{le}35 at 50 MeV/u, 19{le}Z{le}28 at 80 MeV/u, and 17{le}Z{le}21 at 100 MeV/u indicate that these fragments arise solely from the binary decay of compound nuclei formed in incomplete fusion reactions in which the {sup 139}La projectile picks up about one-half of the {sup 12}C target. In the 80 MeV/u {sup 139}La + {sup 27}Al, {sup nat}Cu, and {sup 197}Au reactions, the disappearance of the binary signature in the total charge and velocity distributions suggests and increase in the complex fragment and light charged particle multiplicity with increasing target mass. As in the 80 and 100 MeV/u {sup 139}La + {sup 12}C reactions, the lighter complex fragments exhibit anisotropic angular distributions and cross sections that are too large to be explained exclusively by statistical emission. 143 refs., 67 figs.

  9. Forty years of molecular electronics: Non-equilibrium heat and...

    Office of Scientific and Technical Information (OSTI)

    Volume: 250; Related Information: CBES partners with Northwestern University (lead); Harvard University; New York University; Pennsylvania State University; University of...

  10. Transport properties of non-equilibrium metallic alloys

    SciTech Connect (OSTI)

    Wong, K.M.M.

    1987-01-01

    A systematic and quantitative study of upper critical fields, H/sub C2/(T), in disordered bulk alloys with increasing atomic numbers was carried out. They include alloys of Ti-Mo, Ti-Pd, Zr-Mo, Zr-Pd, Zr-Rh, Hf-Mo, and Hf-Ta. A least-squares fitting routine was performed on H/sub C2/(T) with the Werthamer, Helfand, Hohenberg, and Maki theory of dirty superconductors. The localization effects on H/sub C2/(T) were examined by comparing the electronic density of states obtained from specific heat measurements (absence of field-induced delocalization effects) and those derived from fitting critical field data. Measurements on bulk Zr-Ni, Zr-Rh and Hf-Mo alloys gave the first direct confirmation of theoretical predictions on H/sub C2/(T) for the weakly localized 3D systems. To further test the localization theories, magnetoresistance was measured on amorphous Lu-Pd and Lu-Ni alloys. The author also investigated a wide compositional range of U-Fe, U-Co, and U-Ni metallic glasses which contain f-electrons. These uranium glasses exhibit unusual resistivity and superconducting behaviors and have very large upper-critical-field gradients.

  11. Non-Equilibrium Superconductivity and Quasiparticle Dynamics in YBaCuO

    SciTech Connect (OSTI)

    Siders, J.L.W.; Jacobs, R.N.; Siders, C.W.; Trugman, S.A.; Taylor, A.J.

    1999-05-21

    The authors use optical pump, coherent terahertz probe spectroscopy to transiently excite nonequilibrium populations of quasiparticles in YBa{sub 2}Cu{sub 3}O{sub 7.{delta}} and monitor, with picosecond resolution, the superfluid and quasiparticle dynamics.

  12. Non-equilibrium atmospheric pressure microplasma jet: An approach to endoscopic therapies

    SciTech Connect (OSTI)

    Zuo, Xiao; Wei, Yu; Wei Chen, Long; Dong Meng, Yue; Collaboration: Plasma Medicine Team

    2013-08-15

    Atmospheric pressure microplasma jet generated in a long hollow core optical fiber is studied to verify the potential feasibility of endoscopic therapies. Thermal damage and electric shock to the human body were suppressed by two technical methods, i.e., the high-voltage resistant flexible tube wrapped on the optical fiber and a power resistor of 100 k? connected between the power supply and the copper foil electrode. Optical emission spectra analysis indicated that many kinds of active radicals like excited atomic O and OH, were generated in the microplasma jet. In addition, the applications of the microplasma jet on sterilization and lung cancer cell apoptosis were presented. After 5 min of exposures to the microplasma jet, the cell viability and the bacillus subtilis replication decreased to about 3% and zero, respectively. More investigations are needed to improve the plasma-aided endoscopic therapies.

  13. NON-EQUILIBRIUM DYNAMICS OF MANY-BODY QUANTUM SYSTEMS: FUNDAMENTALS AND NEW FRONTIER

    SciTech Connect (OSTI)

    DeMille, David; LeHur, Karyn

    2013-11-27

    Rapid progress in nanotechnology and naofabrication techniques has ushered in a new era of quantum transport experiments. This has in turn heightened the interest in theoretical understanding of nonequilibrium dynamics of strongly correlated quantum systems. This project has advanced the frontiers of understanding in this area along several fronts. For example, we showed that under certain conditions, quantum impurities out of equilibrium can be reformulated in terms of an effective equilibrium theory; this makes it possible to use the gamut of tools available for quantum systems in equilibrium. On a different front, we demonstrated that the elastic power of a transmitted microwave photon in circuit QED systems can exhibit a many-body Kondo resonance. We also showed that under many circumstances, bipartite fluctuations of particle number provide an effective tool for studying many-body physics—particularly the entanglement properties of a many-body system. This implies that it should be possible to measure many-body entanglement in relatively simple and tractable quantum systems. In addition, we studied charge relaxation in quantum RC circuits with a large number of conducting channels, and elucidated its relation to Kondo models in various regimes. We also extended our earlier work on the dynamics of driven and dissipative quantum spin-boson impurity systems, deriving a new formalism that makes it possible to compute the full spin density matrix and spin-spin correlation functions beyond the weak coupling limit. Finally, we provided a comprehensive analysis of the nonequilibrium transport near a quantum phase transition in the case of a spinless dissipative resonant-level model. This project supported the research of two Ph.D. students and two postdoctoral researchers, whose training will allow them to further advance the field in coming years.

  14. Risk Assessment and Monitoring of Stored CO2 in Organic Rocks Under Non-Equilibrium Conditions

    SciTech Connect (OSTI)

    Malhotra, Vivak

    2014-06-30

    The USA is embarking upon tackling the serious environmental challenges posed to the world by greenhouse gases, especially carbon dioxide (CO2). The dimension of the problem is daunting. In fact, according to the Energy Information Agency, nearly 6 billion metric tons of CO2 were produced in the USA in 2007 with coal-burning power plants contributing about 2 billion metric tons. To mitigate the concerns associated with CO2 emission, geological sequestration holds promise. Among the potential geological storage sites, unmineable coal seams and shale formations in particular show promise because of the probability of methane recovery while sequestering the CO2. However. the success of large-scale sequestration of CO2 in coal and shale would hinge on a thorough understanding of CO2's interactions with host reservoirs. An important parameter for successful storage of CO2 reservoirs would be whether the pressurized CO2 would remain invariant in coal and shale formations under reasonable internal and/or external perturbations. Recent research has brought to the fore the potential of induced seismicity, which may result in caprock compromise. Therefore, to evaluate the potential risks involved in sequestering CO2 in Illinois bituminous coal seams and shale, we studied: (i) the mechanical behavior of Murphysboro (Illinois) and Houchin Creek (Illinois) coals, (ii) thermodynamic behavior of Illinois bituminous coal at - 100oC ≤ T ≤ 300oC, (iii) how high pressure CO2 (up to 20.7 MPa) modifies the viscosity of the host, (iv) the rate of emission of CO2 from Illinois bituminous coal and shale cores if the cores, which were pressurized with high pressure (≤ 20.7 MPa) CO2, were exposed to an atmospheric pressure, simulating the development of leakage pathways, (v) whether there are any fractions of CO2 stored in these hosts which are resistance to emission by simply exposing the cores to atmospheric pressure, and (vi) how compressive shockwaves applied to the coal and shale cores, which were pressurized with high pressure CO2, determine the fate of sequestered CO2 in these cores. Our results suggested that Illinois bituminous coal in its unperturbed state, i.e., when not pressurized with CO2, showed large variations in the mechanical properties. Modulus varied from 0.7 GPa to 3.4 GPa even though samples were extracted from a single large chunk of coal. We did not observe any glass transition for Illinois bituminous coal at - 100oC ≤ T ≤ 300oC, however, when the coal was pressurized with CO2 at ambient ≤ P ≤ 20.7 MPa, the viscosity of the coal decreased and inversely scaled with the CO2 pressure. The decrease in viscosity as a function of pressure could pose CO2 injection problems for coal as lower viscosity would allow the solid coal to flow to plug the fractures, fissures, and cleats. Our experiments also showed a very small fraction of CO2 was absorbed in coal; and when CO2 pressurized coals were exposed to atmospheric conditions, the loss of CO2 from coals was massive. Half of the sequestered gas from the coal cores was lost in less than 20 minutes. Our shockwave experiments on Illinois bituminous coal, New Albany shale (Illinois), Devonian shale (Ohio), and Utica shale (Ohio) presented clear evidence that the significant emission of the sequestered CO2 from these formations cannot be discounted during seismic activity, especially if caprock is compromised. It is argued that additional shockwave studies, both compressive and transverse, would be required for successfully mapping the risks associated with sequestering high pressure CO2 in coal and shale formations.

  15. Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Ohmura, Satoshi; Nagaya, Kiyonobu; Yao, Makoto; Shimojo, Fuyuki

    2015-08-17

    The dynamic properties of liquid B{sub 2}O{sub 3} under pressure and highly-charged bromophenol molecule are studied by using molecular dynamics (MD) simulations based on density functional theory (DFT). Diffusion properties of covalent liquids under high pressure are very interesting in the sense that they show unexpected pressure dependence. It is found from our simulation that the magnitude relation of diffusion coefficients for boron and oxygen in liquid B{sub 2}O{sub 3} shows the anomalous pressure dependence. The simulation clarified the microscopic origin of the anomalous diffusion properties. Our simulation also reveals the dissociation mechanism in the coulomb explosion of the highly-charged bromophenol molecule. When the charge state n is 6, hydrogen atom in the hydroxyl group dissociates at times shorter than 20 fs while all hydrogen atoms dissociate when n is 8. After the hydrogen dissociation, the carbon ring breaks at about 100 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n = 6) or shrink (n = 8)

  16. Stochastic thermodynamics of fluctuating density fields: Non-equilibrium free energy differences under coarse-graining

    SciTech Connect (OSTI)

    Leonard, T.; Lander, B.; Seifert, U.; Speck, T.

    2013-11-28

    We discuss the stochastic thermodynamics of systems that are described by a time-dependent density field, for example, simple liquids and colloidal suspensions. For a time-dependent change of external parameters, we show that the Jarzynski relation connecting work with the change of free energy holds if the time evolution of the density follows the Kawasaki-Dean equation. Specifically, we study the work distributions for the compression and expansion of a two-dimensional colloidal model suspension implementing a practical coarse-graining scheme of the microscopic particle positions. We demonstrate that even if coarse-grained dynamics and density functional do not match, the fluctuation relations for the work still hold albeit for a different, apparent, change of free energy.

  17. Non-Equilibrium Magnetohydrodynamic Behavior of Plasmas having Complex, Evolving Morphology

    SciTech Connect (OSTI)

    Bellan, Paul M.

    2014-03-13

    Our main activity has been doing lab experiments where plasmas having morphology and behavior similar to solar and astrophysical plasmas are produced and studied. The solar experiment is mounted on one end of a large vacuum chamber while the astrophysical jet experiment is mounted on the other end. Diagnostics are shared between the two experiments. The solar experiment produces arched plasma loops that behave very much like solar corona loops. The astrophysical jet experiment produces plasma jets that are very much like astrophysical jets. We have also done work on plasma waves, including general wave dispersions, and specific properties of kinetic Alfven waves and of whistler waves.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao -Qing; et al

    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.

  19. High-Efficiency Solid State Cooling Technologies: Non-Equilibrium Asymmetic Thermoelectrics (NEAT) Devices

    SciTech Connect (OSTI)

    2010-09-01

    BEETIT Project: Sheetak is developing a thermoelectric-based solid state cooling system to replace typical air conditioners that use vapor compression to cool air. With noisy mechanical components, vapor compression systems use a liquid refrigerant to circulate within the air conditioner, absorb heat, and pump the heat out into the external environment. With no noisy moving parts or polluting refrigerants, thermoelectric systems rely on an electrical current being passed through the junction of the two different conducting materials to change temperature. Using advanced semiconductor technology, Sheetak is improving solid state cooling systems by using proprietary thermoelectric materials along with other innovations to achieve significant energy efficiency. Sheetak’s new design displaces compressor-based technology; improves reliability; and decreases energy usage. Sheetak’s use of semiconductor manufacturing methods leads to less material use—facilitating cheaper production.

  20. Systematic validation of non-equilibrium thermochemical models using Bayesian inference

    SciTech Connect (OSTI)

    Miki, Kenji; Panesi, Marco; Prudhomme, Serge

    2015-10-01

    The validation process proposed by Babuška et al. [1] is applied to thermochemical models describing post-shock flow conditions. In this validation approach, experimental data is involved only in the calibration of the models, and the decision process is based on quantities of interest (QoIs) predicted on scenarios that are not necessarily amenable experimentally. Moreover, uncertainties present in the experimental data, as well as those resulting from an incomplete physical model description, are propagated to the QoIs. We investigate four commonly used thermochemical models: a one-temperature model (which assumes thermal equilibrium among all inner modes), and two-temperature models developed by Macheret et al. [2], Marrone and Treanor [3], and Park [4]. Up to 16 uncertain parameters are estimated using Bayesian updating based on the latest absolute volumetric radiance data collected at the Electric Arc Shock Tube (EAST) installed inside the NASA Ames Research Center. Following the solution of the inverse problems, the forward problems are solved in order to predict the radiative heat flux, QoI, and examine the validity of these models. Our results show that all four models are invalid, but for different reasons: the one-temperature model simply fails to reproduce the data while the two-temperature models exhibit unacceptably large uncertainties in the QoI predictions.

  1. Microscopic analysis of non-equilibrium dynamics in the semiconductor-laser gain medium

    SciTech Connect (OSTI)

    Hader, J.; Moloney, J. V.; Koch, S. W.

    2014-04-14

    Fully microscopic many-body calculations are used to analyze the carrier dynamics in situations where a strong sub-picosecond pulse interacts with an inverted semiconductor quantum well. Electron-electron and electron-phonon scatterings are calculated on a second Born-Markov level. Intra-subband scatterings on a scale of tens of femtoseconds are shown to quickly re-fill the kinetic holes created in the carrier distributions during the pulse amplification. Even for sub-100 fs pulses, this significantly influences the pulse amplification as well as its spectral dependence. Interband scatterings on a few picosecond timescale limit the possibly achievable repetition rate in pulsed semiconductor lasers.

  2. The behavior of matter under non-equilibrium conditions: Fundamental aspects and applications

    SciTech Connect (OSTI)

    Prigogine, I.

    1992-04-01

    This report briefly discusses concepts of chaotic systems. The topics discusses are: Bernoulli maps; mathematical aspects of the complex spectral representations; and large poincare systems. (LSP)

  3. A coupled implicit method for chemical non-equilibrium flows at all speeds

    SciTech Connect (OSTI)

    Shuen, J.S.; Choi, Y. ); Chen, K.H. )

    1993-06-01

    A time-accurate, coupled solution procedure is described for the chemical nonequilibrium Navier-Stokes equations over a wide range of Mach numbers. This method employs the strong conservation form of the governing equations, but uses primitive variables (p[sub g], u, v, h, Y[sub i]) as unknowns. Real gas properties and nonequilibrium chemistry are considered. Numerical tests include steady convergent-divergent nozzle flows with air dissociation/recombination chemistry, dump combustor flows with n-pentan air chemistry, and nonreacting unsteady driven cavity flows. Numerical results for both the steady and unsteady flows demonstrate the efficiency and robustness of the present algorithm for Mach numbers ranging from the incompressible limit to supersonic speeds. 26 refs., 10 figs.

  4. Relationship between population dynamics and the self-energy in driven non-equilibrium systems

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kemper, Alexander F.; Freericks, James K.

    2016-05-13

    We compare the decay rates of excited populations directly calculated within a Keldysh formalism to the equation of motion of the population itself for a Hubbard-Holstein model in two dimensions. While it is true that these two approaches must give the same answer, it is common to make a number of simplifying assumptions, within the differential equation for the populations, that allows one to interpret the decay in terms of hot electrons interacting with a phonon bath. Furthermore, we show how care must be taken to ensure an accurate treatment of the equation of motion for the populations due tomore » the fact that there are identities that require cancellations of terms that naively look like they contribute to the decay rates. In particular, the average time dependence of the Green's functions and self-energies plays a pivotal role in determining these decay rates.« less

  5. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    SciTech Connect (OSTI)

    Canton, Sophie E.; Kjr, Kasper S.; Vank, Gyrgy; van Driel, Tim B.; Adachi, Shin -ichi; Bordage, Amlie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus O.; Galler, Andreas; Gawelda, Wojciech; Gosztola, David; Haldrup, Kristoffer; Harlang, Tobias; Liu, Yizhu; Mller, Klaus B.; Nmeth, Zoltn; Nozawa, Shunsuke; Ppai, Mtys; Sato, Tokushi; Sato, Takahiro; Suarez-Alcantara, Karina; Togashi, Tadashi; Tono, Kensuke; Uhlig, Jens; Vithanage, Dimali A.; Wrnmark, Kenneth; Yabashi, Makina; Zhang, Jianxin; Sundstrm, 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 donoracceptor 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.

  6. Non-Equilibrium Vibrational Kinetics in Radiofrequency H2 Plasmas: a Comparison Between Theoretical and Experimental Results

    SciTech Connect (OSTI)

    Capitelli, M.; De Pascale, O.; Shakatov, V.; Hassouni, K.; Lombardi, G.; Gicquel, A.

    2005-05-16

    Vibrational and rotational experimental temperatures of molecular hydrogen obtained by Coherent Anti-Stokes Spectroscopy (CARS) in Radiofrequency Inductive Plasmas have been analyzed and interpreted in terms of vibration, electron, dissociation-recombination and attachment kinetics. The analysis clarifies the role of atomic hydrogen and its heterogeneous recombination in affecting the vibrational content of the molecules.

  7. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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.; et al

    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. Materials Data on H4BrN (SG:215) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on S4(BrN)3 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. A general unified non-equilibrium model for predicting saturated and subcooled critical two-phase flow rates through short and long tubes

    SciTech Connect (OSTI)

    Fraser, D.W.H.; Abdelmessih, A.H.

    1995-09-01

    A general unified model is developed to predict one-component critical two-phase pipe flow. Modelling of the two-phase flow is accomplished by describing the evolution of the flow between the location of flashing inception and the exit (critical) plane. The model approximates the nonequilibrium phase change process via thermodynamic equilibrium paths. Included are the relative effects of varying the location of flashing inception, pipe geometry, fluid properties and length to diameter ratio. The model predicts that a range of critical mass fluxes exist and is bound by a maximum and minimum value for a given thermodynamic state. This range is more pronounced at lower subcooled stagnation states and can be attributed to the variation in the location of flashing inception. The model is based on the results of an experimental study of the critical two-phase flow of saturated and subcooled water through long tubes. In that study, the location of flashing inception was accurately controlled and adjusted through the use of a new device. The data obtained revealed that for fixed stagnation conditions, the maximum critical mass flux occurred with flashing inception located near the pipe exit; while minimum critical mass fluxes occurred with the flashing front located further upstream. Available data since 1970 for both short and long tubes over a wide range of conditions are compared with the model predictions. This includes test section L/D ratios from 25 to 300 and covers a temperature and pressure range of 110 to 280{degrees}C and 0.16 to 6.9 MPa. respectively. The predicted maximum and minimum critical mass fluxes show an excellent agreement with the range observed in the experimental data.

  11. Non-equilibrium synthesis by laser cladding of Ni, Nb and Mg alloys for improved environmental resistance. Final report, Nov 88-Oct 91

    SciTech Connect (OSTI)

    Mazumder, J.; Kar, A.; Tewari, S.K.; Ribaudo, C.R.

    1992-03-30

    The technique of laser surface modification provides a unique means of synthesizing novel nonequilibrium materials in near net shape. The goal of the proposed program is to develop a science base for synthesis of nonequilibrium metastable alloys by laser processing. This report summarizes experimental and theoretical studies carried out during the period of November 1988 to October 1991 on laser surface modification of Ni, Nb and Mg alloys for improved environmental resistance at high temperature. A microstructural evolution model of NbAl3 was developed and the relative oxidation resistance of claddings of several Nb-based alloys were investigated. Initial work with V revealed that V increases the ductility, and decreases the oxidation resistance of laser clad NbAl3. Oxidation behavior of alloys with Ti, B and Hf as a ternary alloy addition were identified: Oxidation tests at 800, 1200, and 1400 deg C were conducted on NbAl3-0 at %B (O B), NbAl3-0.5 at %B (0.5 B), NbAl3-1.0 at %B (1.0 B), NbAl3-1.0 at B-3 at %Ti (3 Ti), NbAl3-1.0 at %B-6 at %Ti (6 Ti) and NbAl3-1.5 at %Hf (1.5 Hf) alloys. An external layer of x-alumina formed on samples of alloys 0.5 B and 1.0 B isothermally oxidized in air at 800, 1200 and 1400 deg C. A mixture of alumina and NbAl04 formed on the samples of alloy 0 B exposed to same testing conditions.

  12. Modeling of ground water aquifer remediation by pulsed pumping when contaminant transport is affected by physical, non-equilibrium sorption and desorption. Master's thesis

    SciTech Connect (OSTI)

    Caspers, J.L.

    1994-08-12

    This research postulates and demonstrates incorporating rate-limited sorption effects in the USGS SUTRA code for cleanup of a hypothetical sandy aquifer by pump-and-treat remediation methods. Contaminant transport is assumed to be affected by advection, dispersion, and rate-limited sorption/desorption. Sorption is assumed to be either equilibrium or rate-limited, with the rate-limitation described by either a first-order law, or by Fickian diffusion of contaminant through a spherical immobile pore region. Solutions are arrived at by split operator methods for the transport and one-dimensional Galerkin solutions for the solute concentration equations. The resulting model is tested against an analytical Laplace transform model for both first-order and Fickian diffusion methods in a radial pumping simulation. Model simulations are used to evaluate equilibrium, first-order and Fickian diffusion effects for pulsed and continuous pumping solutions within a hypothetical sandy aquifer. These show that equilibrium methods under-predicted rebound while first-order methods may both under and over predict rebound within the matrix for certain regions and may be equivalent to Fickian diffusion in equilibrium regimes for cleanup time prediction. Model simulations are then used to show the efficiency of pulsed pumping methods in cleanup mass extraction per pumped volume for a contaminated aquifer pump-and-treat remediation activity versus more conventional, continuous pumping methods.

  13. The behavior of matter under non-equilibrium conditions: Fundamental aspects and applications. Progress report, July 15, 1991--July 14, 1992

    SciTech Connect (OSTI)

    Prigogine, I.

    1992-04-01

    This report briefly discusses concepts of chaotic systems. The topics discusses are: Bernoulli maps; mathematical aspects of the complex spectral representations; and large poincare systems. (LSP)

  14. Materials Data on SiP3H29C10BrN (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Brunei: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    Country Profile Name Brunei Population 415,717 GDP 17,092,000,000 Energy Consumption 0.19 Quadrillion Btu 2-letter ISO code BN 3-letter ISO code BRN Numeric ISO...

  16. Microsoft Word - strickland_abstract

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    quark gluon plasma Dr. Michael Strickland Gettysburg College Abstract: In this talk I will review our theoretical understanding of the dynamics of a non- equilibrium quark ...

  17. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Spintronic devices promise new faster and lower energy-consumption electronic systems. ... In this paper, by utilizing density functional theory and non-equilibrium green function ...

  18. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Richland, WA (United States) Idaho Chemical Processing Plant, Idaho Falls, ID ... By using the non-equilibrium Green function method with the slave-boson mean field ...

  19. PowerPoint Presentation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nat. Photonics 2010 Bae et al. Nat. Nanotech. 2010 Understanding the non-equilibrium behavior of photoexcited graphene is important for science and applications in detectors, solar ...

  20. Nonequilibrium volumetric response of shocked polymers

    SciTech Connect (OSTI)

    Clements, B E

    2009-01-01

    Polymers are well known for their non-equilibrium deviatoric behavior. However, investigations involving both high rate shock experiments and equilibrium measured thermodynamic quantities remind us that the volumetric behavior also exhibits a non-equilibrium response. Experiments supporting the notion of a non-equilibrium volumetric behavior will be summarized. Following that discussion, a continuum-level theory is proposed that will account for both the equilibrium and non-equilibrium response. Upon finding agreement with experiment, the theory is used to study the relaxation of a shocked polymer back towards its shocked equilibrium state.

  1. Communication: Energy-dependent resonance broadening in symmetric...

    Office of Scientific and Technical Information (OSTI)

    Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach Title: Communication: Energy-depen...

  2. Electronic and spin transport properties of graphene nanoribbon...

    Office of Scientific and Technical Information (OSTI)

    (QUAMBOs), a first-principles tight binding (TB) scheme based on density functional theory (DFT), combined with a non-equilibrium Green's function. For electronic transport,...

  3. Nonequilibrium Thermoelectrics: Low-Cost, High-Performance Materials...

    Office of Scientific and Technical Information (OSTI)

    Materials selection and processing has led to the development of several systems with a figure of merit, ZT, of nearly unity. By using non-equilibrium techniques, we have ...

  4. May

    Office of Scientific and Technical Information (OSTI)

    By using the non-equilibrium Green function method with the slave-boson mean field ... But for the undoped graphene, the Kondo phase only exists if the adatom's energy level is ...

  5. Search for: kondo effect | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    By using the non-equilibrium Green function method with the slave-boson mean field ... But for the undoped graphene, the Kondo phase only exists if the adatom's energy level is ...

  6. Scanning tunneling spectroscopy of a magnetic atom on graphene...

    Office of Scientific and Technical Information (OSTI)

    Visit OSTI to utilize additional information resources in energy science and technology. A ... By using the non-equilibrium Green function method with the slave-boson mean field ...

  7. Reversibility and criticality in amorphous solids (Journal Article...

    Office of Scientific and Technical Information (OSTI)

    We compare this non-equilibrium critical behaviour to the prevailing concept of a 'front depinning' transition that has been used to describe steady-state avalanche behaviour in ...

  8. Scanning tunneling spectroscopy of a magnetic atom on graphene...

    Office of Scientific and Technical Information (OSTI)

    In this study, the Kondo effect in the system consisting of a magnetic adatom on the graphene is studied. By using the non-equilibrium Green function method with the slave-boson ...

  9. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... By using the non-equilibrium Green function method with the slave-boson mean field approximation, the local density of state (LDOS) and the conductance are calculated. For a doped ...

  10. CX-004918: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Sheetak -Non-Equilibrium Asymmetric Thermoelectric DevicesCX(s) Applied: B3.6Date: 08/10/2010Location(s): Austin, TexasOffice(s): Advanced Research Projects Agency - Energy

  11. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... By using the non-equilibrium Green function method with the slave-boson mean field ... But for the undoped graphene, the Kondo phase only exists if the adatom's energy level is ...

  12. Scanning tunneling spectroscopy of a magnetic atom on graphene...

    Office of Scientific and Technical Information (OSTI)

    By using the non-equilibrium Green function method with the slave-boson mean field ... But for the undoped graphene, the Kondo phase only exists if the adatom's energy level is ...

  13. Non-local thermodynamic equilibrium effects on isentropic coefficient in argon and helium thermal plasmas

    SciTech Connect (OSTI)

    Sharma, Rohit; Singh, Kuldip

    2014-03-15

    In the present work, two cases of thermal plasma have been considered; the ground state plasma in which all the atoms and ions are assumed to be in the ground state and the excited state plasma in which atoms and ions are distributed over various possible excited states. The variation of Z?, frozen isentropic coefficient and the isentropic coefficient with degree of ionization and non-equilibrium parameter ?(= T{sub e}/T{sub h}) has been investigated for the ground and excited state helium and argon plasmas at pressures 1?atm, 10?atm, and 100?atm in the temperature range from 6000?K to 60?000?K. For a given value of non-equilibrium parameter, the relationship of Z? with degree of ionization does not show any dependence on electronically excited states in helium plasma whereas in case of argon plasma this dependence is not appreciable till degree of ionization approaches 2. The minima of frozen isentropic coefficient shifts toward lower temperature with increase of non-equilibrium parameter for both the helium and argon plasmas. The lowering of non-equilibrium parameter decreases the frozen isentropic coefficient more emphatically in helium plasma at high pressures in comparison to argon plasma. The increase of pressure slightly reduces the ionization range over which isentropic coefficient almost remains constant and it does not affect appreciably the dependence of isentropic coefficient on non-equilibrium parameter.

  14. An approximate framework for quantum transport calculation with model order reduction

    SciTech Connect (OSTI)

    Chen, Quan; Li, Jun; Yam, Chiyung; Zhang, Yu; Wong, Ngai; Chen, Guanhua

    2015-04-01

    A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of a new formulation, called the X-formulation, for single-energy density calculation based on the solution of sparse linear systems, and a projection-based nonlinear model order reduction (MOR) approach to address the large number of energy points required for large applied biases. The advantages of the new methods are confirmed by numerical experiments.

  15. Entropy in an Arc Plasma Source

    SciTech Connect (OSTI)

    Kaminska, A.; Dudeck, M

    2008-03-19

    The entropy properties in a D.C. argon arc plasma source are studied. The local thermodynamical entropy relations are established for a set of uniform sub-systems (Ar, Ar{sup +}, e) in order to deduce the entropy balance equation in presence of dissipative effects and in the case of a thermal non equilibrium. Phenomenological linear laws are deduced in near equilibrium situation. The flow parameters inside the plasma source are calculated by a Navier-Stokes fluid description taking into account a thermal local non equilibrium. The entropy function is calculated in the plasma source using the values of the local variables obtained from the numerical code.

  16. Relaxation dynamics in correlated quantum dots

    SciTech Connect (OSTI)

    Andergassen, S.; Schuricht, D.; Pletyukhov, M.; Schoeller, H.

    2014-12-04

    We study quantum many-body effects on the real-time evolution of the current through quantum dots. By using a non-equilibrium renormalization group approach, we provide analytic results for the relaxation dynamics into the stationary state and identify the microscopic cutoff scales that determine the transport rates. We find rich non-equilibrium physics induced by the interplay of the different energy scales. While the short-time limit is governed by universal dynamics, the long-time behavior features characteristic oscillations as well as an interplay of exponential and power-law decay.

  17. Upscaling of the waterflood reservoir properties on the core level: Laboratory study, macro and micro modelling

    SciTech Connect (OSTI)

    Bedrikovetsky, P.G.; Polyanin, A.D.; Zhurov, A.I.; Potsch, K.T.

    1995-10-01

    The aim of the paper is to develop a mathematical model for waterflooding at high velocities in short cores under laboratory conditions. The model is based on the theory of non-equilibrium two-phase flow in a porous medium. The asymptotic solution includes the capillary pressure and non-equilibrium effects. It allows for determining an expression for he stabilized zone, which leads to an optimal core length and an optimal displacement velocity. With these parameters it is possible to plan waterflooding tests for determining the relative phase permeabilities with a given accuracy.

  18. Genetics in the courts

    SciTech Connect (OSTI)

    Coyle, Heather; Drell, Dan

    2000-12-01

    Various: (1)TriState 2000 Genetics in the Courts (2) Growing impact of the new genetics on the courts (3)Human testing (4) Legal analysis - in re G.C. (5) Legal analysis - GM ''peanots'', and (6) Legal analysis for State vs Miller

  19. CI-ON Ex A (Rev. 0.1, 4/9/13) Exhibit A General Conditions

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1, 4/9/13) Exhibit A General Conditions Page 1 of 24 EXHIBIT "A" GENERAL CONDITIONS TABLE OF CONTENTS GC Title Page GC-A1 COMMERCIAL ITEMS (Mar 2012)............................................................................................ 2 GC-1B DEFINITIONS (Mar 2012) ......................................................................................................... 4 GC-2B CORRESPONDENCE AND SUBCONTRACT INTERPRETATION (Jan 2010) ....................... 4 GC-5 NOTICE TO

  20. CI-ON Ex A (Rev. 0.2, 6/14/13) Exhibit A General Conditions

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2, 6/14/13) Exhibit A General Conditions Page 1 of 12 EXHIBIT "A" GENERAL CONDITIONS TABLE OF CONTENTS GC Title Page GC-A1 COMMERCIAL ITEMS (Mar 2012)............................................................................................ 2 GC-1B DEFINITIONS (Mar 2012) ......................................................................................................... 4 GC-2B CORRESPONDENCE AND SUBCONTRACT INTERPRETATION (Jan 2010) ....................... 4 GC-5 NOTICE TO

  1. CI-ON Ex A (Rev. 0.4, 8/20/14) Exhibit A General Conditions

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4, 8/20/14) Exhibit A General Conditions Page 1 of 13 EXHIBIT "A" GENERAL CONDITIONS TABLE OF CONTENTS GC Title Page GC-A1 COMMERCIAL ITEMS (Aug 2014) ........................................................................................... 2 GC-1B DEFINITIONS (Mar 2012) ......................................................................................................... 4 GC-2B CORRESPONDENCE AND SUBCONTRACT INTERPRETATION (Jan 2010) ....................... 4 GC-5 NOTICE TO

  2. CI-ON Ex A (Rev. 0.5, 3/6/15) Exhibit A General Conditions

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    5, 3/6/15) Exhibit A General Conditions Page 1 of 14 EXHIBIT "A" GENERAL CONDITIONS TABLE OF CONTENTS GC Title Page GC-A1 COMMERCIAL ITEMS (Aug 2014) ........................................................................................... 2 GC-1B DEFINITIONS (Mar 2012) ......................................................................................................... 4 GC-2B CORRESPONDENCE AND SUBCONTRACT INTERPRETATION (Jan 2010) ....................... 4 GC-5 NOTICE TO

  3. CI-ON Ex A (Rev. 0.7, 11/9/15) Exhibit A General Conditions

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    7, 11/9/15) Exhibit A General Conditions Page 1 of 14 EXHIBIT "A" GENERAL CONDITIONS TABLE OF CONTENTS GC Title Page GC-A1 COMMERCIAL ITEMS (May 2015) ....................................................................................... 2 GC-1B DEFINITIONS (Mar 2012) ..................................................................................................... 4 GC-2B CORRESPONDENCE AND SUBCONTRACT INTERPRETATION (Jan 2010) ...................... 4 GC-5 NOTICE TO PROCEED (Jul

  4. CI-ON Exhibit A General Conditions (Rev 0.3, 9-27-13)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    3, 9/27/13) Exhibit A General Conditions Page 1 of 12 EXHIBIT "A" GENERAL CONDITIONS TABLE OF CONTENTS GC Title Page GC-A1 COMMERCIAL ITEMS (Mar 2012) ........................................................................................... 2 GC-1B DEFINITIONS (Mar 2012) ......................................................................................................... 4 GC-2B CORRESPONDENCE AND SUBCONTRACT INTERPRETATION (Jan 2010) ....................... 4 GC-5 NOTICE TO

  5. Towards breaking temperature equilibrium in multi-component Eulerian schemes

    SciTech Connect (OSTI)

    Grove, John W; Masser, Thomas

    2009-01-01

    We investigate the effects ofthermal equilibrium on hydrodynamic flows and describe models for breaking the assumption ofa single temperature for a mixture of components in a cell. A computational study comparing pressure-temperature equilibrium simulations of two dimensional implosions with explicit front tracking is described as well as implementation and J-D calculations for non-equilibrium temperature methods.

  6. Supersonic Argon Flow In An Arc Plasma Source

    SciTech Connect (OSTI)

    Izrar, B.; Dudeck, M.; Andre, P.; Elchinger, M. F.; Aubreton, J.

    2006-01-15

    The plasma properties inside a D.C. arc-jet operating with argon is analysed by means of a continuum description taking into account non equilibrium ionization processes and dissipative effects. The relaxation of the different physical processes inside the nozzle and the evolution of the Mach number are aanalysed.

  7. Recovery Act, EFRC Project: Solar Energy Conversion in Complex Materials (SECCM)

    SciTech Connect (OSTI)

    Green, Peter F.

    2015-06-25

    The goal of the Center was to design and to synthesize new materials for high efficiency photovoltaic (PV) and thermoelectric (TE) devices, predicated on new fundamental insights into equilibrium and non-equilibrium processes, including quantum phenomena, that occur in materials over various spatial and temporal scales.

  8. Plasma-Enhanced Combustion of Hydrocarbon Fuels and Fuel Blends Using Nanosecond Pulsed Discharges

    SciTech Connect (OSTI)

    Cappelli, Mark; Mungal, M Godfrey

    2014-10-28

    This project had as its goals the study of fundamental physical and chemical processes relevant to the sustained premixed and non-premixed jet ignition/combustion of low grade fuels or fuels under adverse flow conditions using non-equilibrium pulsed nanosecond discharges.

  9. CX-000428: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Risk Assessment and Monitoring of Stored of Non-Equilibrium Conditions on Carbon Dioxide Stored in Organic RocksCX(s) Applied: B3.1Date: 12/11/2009Location(s): Carbondale, IllinoisOffice(s): Fossil Energy, National Energy Technology Laboratory

  10. Gas-kinetic unified algorithm for hypersonic flows covering various flow regimes solving Boltzmann model equation in nonequilibrium effect

    SciTech Connect (OSTI)

    Li, Zhihui; Ma, Qiang; Wu, Junlin; Jiang, Xinyu; Zhang, Hanxin

    2014-12-09

    Based on the Gas-Kinetic Unified Algorithm (GKUA) directly solving the Boltzmann model equation, the effect of rotational non-equilibrium is investigated recurring to the kinetic Rykov model with relaxation property of rotational degrees of freedom. The spin movement of diatomic molecule is described by moment of inertia, and the conservation of total angle momentum is taken as a new Boltzmann collision invariant. The molecular velocity distribution function is integrated by the weight factor on the internal energy, and the closed system of two kinetic controlling equations is obtained with inelastic and elastic collisions. The optimization selection technique of discrete velocity ordinate points and numerical quadrature rules for macroscopic flow variables with dynamic updating evolvement are developed to simulate hypersonic flows, and the gas-kinetic numerical scheme is constructed to capture the time evolution of the discretized velocity distribution functions. The gas-kinetic boundary conditions in thermodynamic non-equilibrium and numerical procedures are studied and implemented by directly acting on the velocity distribution function, and then the unified algorithm of Boltzmann model equation involving non-equilibrium effect is presented for the whole range of flow regimes. The hypersonic flows involving non-equilibrium effect are numerically simulated including the inner flows of shock wave structures in nitrogen with different Mach numbers of 1.5-Ma-25, the planar ramp flow with the whole range of Knudsen numbers of 0.0009-Kn-10 and the three-dimensional re-entering flows around tine double-cone body.

  11. Terahertz Spectroscopy of Low-Dimensional Nanomaterials: Nonlinear Emission and Ultrafast Electrodynamics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Luo, Liang; Wang, Jigang

    2016-01-01

    Nonlinear and non-equilibrium properties of low-dimensional quantum materials are fundamental in nanoscale science yet transformative in nonlinear imaging/photonic technology today. These have been poorly addressed in many nano-materials despite of their well-established equilibrium optical and transport properties. The development of ultrafast terahertz (THz) sources and nonlinear spectroscopy tools facilitates understanding these issues and reveals a wide range of novel nonlinear and quantum phenomena that are not expected in bulk solids or atoms. In this paper, we discuss our recent discoveries in two model photonic and electronic nanostructures to solve two outstanding questions: (1) how to create nonlinear broadband terahertz emittersmore » using deeply subwavelength nanoscale meta-atom resonators? (2) How to access one-dimensional (1D) dark excitons and their non-equilibrium correlated states in single-walled carbon nanotubes (SWMTs)?« less

  12. Terahertz Spectroscopy of Low-Dimensional Nanomaterials: Nonlinear Emission and Ultrafast Electrodynamics

    SciTech Connect (OSTI)

    Luo, Liang; Wang, Jigang

    2016-01-01

    Nonlinear and non-equilibrium properties of low-dimensional quantum materials are fundamental in nanoscale science yet transformative in nonlinear imaging/photonic technology today. These have been poorly addressed in many nano-materials despite of their well-established equilibrium optical and transport properties. The development of ultrafast terahertz (THz) sources and nonlinear spectroscopy tools facilitates understanding these issues and reveals a wide range of novel nonlinear and quantum phenomena that are not expected in bulk solids or atoms. In this paper, we discuss our recent discoveries in two model photonic and electronic nanostructures to solve two outstanding questions: (1) how to create nonlinear broadband terahertz emitters using deeply subwavelength nanoscale meta-atom resonators? (2) How to access one-dimensional (1D) dark excitons and their non-equilibrium correlated states in single-walled carbon nanotubes (SWMTs)?

  13. Attempt to measure magnetic hyperfine fields in metallic thin wires under spin Hall conditions using synchrotron-radiation Mssbauer spectroscopy

    SciTech Connect (OSTI)

    Mibu, K. Tanaka, M. A.; Mitsui, T.; Masuda, R.; Kitao, S.; Kobayashi, Y.; Seto, M.; Yoda, Y.

    2015-05-07

    Measurement of the magnetic hyperfine fields in metallic thin wires under spin Hall conditions was attempted using the emerging technique, synchrotron-radiation Mssbauer spectroscopy. A Mssbauer probe layer of {sup 57}Fe (0.2?nm), {sup 57}Fe (0.6?nm), or {sup 119}Sn (0.6?nm) was embedded as an electron spin detector near the surfaces of V, Au, Pt, and {sup 56}Fe wires. The magnitudes of the magnetic hyperfine fields at the {sup 57}Fe and {sup 119}Sn nuclear sites that could be enhanced by non-equilibrium conduction-electron spin polarization were measured both without and with the application of an electric current along the wire. Changes in the Mssbauer spectra were not clearly observed, indicating that the magnetic hyperfine field induced by non-equilibrium spin polarization is smaller than the detection limit at least for the measured systems and conditions.

  14. Fluctuational electrodynamics of hyperbolic metamaterials

    SciTech Connect (OSTI)

    Guo, Yu; Jacob, Zubin

    2014-06-21

    We give a detailed account of equilibrium and non-equilibrium fluctuational electrodynamics of hyperbolic metamaterials. We show the unifying aspects of two different approaches; one utilizes the second kind of fluctuation dissipation theorem and the other makes use of the scattering method. We analyze the near-field of hyperbolic media at finite temperatures and show that the lack of spatial coherence can be attributed to the multi-modal nature of super-Planckian thermal emission. We also adopt the analysis to phonon-polaritonic super-lattice metamaterials and describe the regimes suitable for experimental verification of our predicted effects. The results reveal that far-field thermal emission spectra are dominated by epsilon-near-zero and epsilon-near-pole responses as expected from Kirchoff's laws. Our work should aid both theorists and experimentalists to study complex media and engineer equilibrium and non-equilibrium fluctuations for applications in thermal photonics.

  15. Development of High-efficiency Thermoelectric Materials for Vehicle Waste Heat Utililization

    SciTech Connect (OSTI)

    Li, Qiang

    2009-04-30

    The goals of this . CRADA are: 1) Investigation of atomistic structure and nucleation of nanoprecipitates in (PbTe){sub I-x}(AgSbTe2){sub x} (LAST) system; and 2) Development of non-equilibrium synthesis of thermoelectric materials for waste heat recovery. We have made significant accomplishment in both areas. We studied the structure of LAST materials using high resolution imaging, nanoelectron diffraction, energy dispersive spectrum, arid electron energy loss spectrum, and observed a range of nanoparticles The results, published in J. of Applied Physics, provide quantitative structure information about nanoparticles, that is essential for the understanding of the origin of the high thermoelectric performance in this class of materials. We coordinated non-equilibrium synthesis and characterization of thermoelectric materials for waste heat recovery application. Our results, published in J. of Electronic Materials, show enhanced thermoelectric figure of merit and robust mechanical properties in bulk . filled skutterudites.

  16. Quarkyonic Matter and Quark Number Scaling of Elliptic Flow

    SciTech Connect (OSTI)

    Csernai, L. P.; Zschocke, S.; Horvat, Sz.; Cheng Yun; Mishustin, I. N.

    2011-05-23

    The constituent quark number scaling of elliptic flow is studied in a non-equilibrium hadronization and freeze-out model with rapid dynamical transition from ideal, deconfined and chirally symmetric Quark Gluon Plasma, to final non-interacting hadrons. In this transition a Bag model of constituent quarks is considered, where the quarks gain constituent quark mass while the background Bag-field breaks up and vanishes. The constituent quarks then recombine into simplified hadron states, while chemical, thermal and flow equilibrium break down one after the other. In this scenario the resulting temperatures and flow velocities of baryons and mesons are different. Using a simplified few source model of the elliptic flow, we are able to reproduce the constituent quark number scaling, with assumptions on the details of the non-equilibrium processes.

  17. Optical-phonon-mediated photocurrent in terahertz quantum-well photodetectors

    SciTech Connect (OSTI)

    Gu, L. L.; Guo, X. G. Fu, Z. L.; Wan, W. J.; Zhang, R.; Tan, Z. Y.; Cao, J. C.

    2015-03-16

    Strong and sharp photocurrent peak at longitudinal optical (LO) phonon frequency (8.87 THz) is found in GaAs/(Al,Ga)As terahertz quantum-well photodetectors (QWPs). Two mesa-structure terahertz QWPs with and without one-dimensional metal grating are fabricated to investigate the behavior of such photoresponse peak. The experimental and simulation results indicate that the photocurrent peak originates from a two-step process. First, at the LO phonon frequency, a large number of non-equilibrium LO phonons are excited by the incident electromagnetic field, and the electromagnetic energy is localized and enhanced in the thin multi-quantum-well layer. Second, through the Frohlich interaction, the localized electrons are excited to continuum states by absorbing the non-equilibrium LO phonons, which leads to the strong photoresponse peak. This finding is useful for exploring strong light-matter interaction and realizing high sensitive terahertz photodetectors.

  18. Complexity reduction of collisional-radiative kinetics for atomic plasma

    SciTech Connect (OSTI)

    Le, Hai P.; Karagozian, Ann R.; Cambier, Jean-Luc

    2013-12-15

    Thermal non-equilibrium processes in partially ionized plasmas can be most accurately modeled by collisional-radiative kinetics. This level of detail is required for an accurate prediction of the plasma. However, the resultant system of equations can be prohibitively large, making multi-dimensional and unsteady simulations of non-equilibrium radiating plasma particularly challenging. In this paper, we present a scheme for model reduction of the collisional-radiative kinetics, by combining energy levels into groups and deriving the corresponding macroscopic rates for all transitions. Although level-grouping is a standard approach to this type of problem, we provide here a mechanism for achieving higher-order accuracy by accounting for the level distribution within a group. The accuracy and benefits of the scheme are demonstrated for the generic case of atomic hydrogen by comparison with the complete solution of the master rate equations and other methods.

  19. Repeated interactions in open quantum systems

    SciTech Connect (OSTI)

    Bruneau, Laurent; Joye, Alain; Merkli, Marco

    2014-07-15

    Analyzing the dynamics of open quantum systems has a long history in mathematics and physics. Depending on the system at hand, basic physical phenomena that one would like to explain are, for example, convergence to equilibrium, the dynamics of quantum coherences (decoherence) and quantum correlations (entanglement), or the emergence of heat and particle fluxes in non-equilibrium situations. From the mathematical physics perspective, one of the main challenges is to derive the irreversible dynamics of the open system, starting from a unitary dynamics of the system and its environment. The repeated interactions systems considered in these notes are models of non-equilibrium quantum statistical mechanics. They are relevant in quantum optics, and more generally, serve as a relatively well treatable approximation of a more difficult quantum dynamics. In particular, the repeated interaction models allow to determine the large time (stationary) asymptotics of quantum systems out of equilibrium.

  20. ASC eNews (June 2014)

    National Nuclear Security Administration (NNSA)

    June 2014 Page 1 of 34 Contents: (To go directly to an article, click on its title below.) The Meisner Minute Trinity-NNSA ASC's First Advanced Technology System A New Take on Simulation Uncertainty "Cramming" Sequoia Full of Jobs for Uncertainty Quantification ParticlePack: Packing a Peck of Pickled Peppers Scaling Studies for Simulation of Non-Equilibrium Flow using SPARTA on the Sequoia Platform Pinch Weld Process Modeling to Improve GTS Reservoir Stem Weld Quality Predictive

  1. Measurement of electron-ion relaxation in warm dense copper

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Cho, B. I.; Ogitsu, T.; Engelhorn, K.; Correa, A. A.; Ping, Y.; Lee, J. W.; Bae, L. J.; Prendergast, D.; Falcone, R. W.; Heimann, P. A.

    2016-01-06

    Experimental investigation of electron-ion coupling and electron heat capacity of copper in warm and dense states are presented. From time-resolved x-ray absorption spectroscopy, the temporal evolution of electron temperature is obtained for non-equilibrium warm dense copper heated by an intense femtosecond laser pulse. Electron heat capacity and electron-ion coupling are inferred from the initial electron temperature and its decrease over 10 ps. As a result, data are compared with various theoretical models.

  2. Lattice distortions and oxygen vacancies produced in Au+ irradiated nano-crystalline cubic zirconia

    SciTech Connect (OSTI)

    Edmondson, Philip D; Weber, William J; Namavar, Fereydoon; Zhang, Yanwen

    2011-01-01

    The structural impact of oxygen vacancies in nanocrystalline cubic zirconia is investigated. A non-equilibrium number of oxygen vacancies in introduced to the lattice by ion irradiation. The lattice is observed to be initially compressed, undergoes a relaxation at 0.7 displacements per atom (dpa), and experiences a contraction before reaching a temperature dependent steady state value at above 7 dpa. The level of lattice distortion is related to the charge state of the accumulating oxygen vacancies.

  3. Modeling for Anaerobic Fixed-Bed Biofilm Reactors

    SciTech Connect (OSTI)

    Liu, B. Y. M.; Pfeffer, J. T.

    1989-06-01

    The specific objectives of this research were: 1. to develop an equilibrium model for chemical aspects of anaerobic reactors; 2. to modify the equilibrium model for non-equilibrium conditions; 3. to incorporate the existing biofilm models into the models above to study the biological and chemical behavior of the fixed-film anaerobic reactors; 4. to experimentally verify the validity of these models; 5. to investigate the biomass-holding ability of difference packing materials for establishing reactor design criteria.

  4. The effect of a magnetic field on the spin-selective transport in double-stranded DNA

    SciTech Connect (OSTI)

    Simchi, Hamidreza; Esmaeilzadeh, Mahdi Mazidabadi, Hossein

    2014-05-28

    Spin-polarization in double-stranded DNA is studied in the presence of a magnetic field applied along its helix axis using the non-equilibrium Green's function method. The spin-polarization could be tuned by changing the magnetic field. In some special cases, the double-stranded DNA behaved as a perfect spin-filter. Furthermore, the dependency of the spin-polarization on the spin-orbit strength and dephasing strength is studied.

  5. Phonon coherence in isotopic silicon superlattices

    SciTech Connect (OSTI)

    Frieling, R.; Radek, M.; Eon, S.; Bracht, H.; Wolf, D. E.

    2014-09-29

    Recent experimental and theoretical investigations have confirmed that a reduction in thermal conductivity of silicon is achieved by isotopic silicon superlattices. In the present study, non-equilibrium molecular dynamics simulations are performed to identify the isotope doping and isotope layer ordering with minimum thermal conductivity. Furthermore, the impact of isotopic intermixing at the superlattice interfaces on phonon transport is investigated. Our results reveal that the coherence of phonons in isotopic Si superlattices is prevented if interfacial mixing of isotopes is considered.

  6. Chemical Physics | The Ames Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Physics FWP/Project Description: Project Leader(s): James Evans, Mark Gordon Principal Investigators: James Evans, Mark Gordon, Klaus Ruedenberg, Theresa Windus Key Scientific Personnel: Da-Jiang Liu, Michael Schmidt. The theoretical Chemical Physics program at Ames Laboratory supports integrated efforts in electronic structure theory and non-equilibrium statistical mechanical & multiscale modeling. The primary focus is on the development and especially application of methods that enable the

  7. K+ block is the mechanism of functional asymmetry in bacterial Nav channels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ngo, Van; Wang, Yibo; Haas, Stephan; Noskov, Sergei Y.; Farley, Robert A.; Weinstein, Harel

    2016-01-04

    Crystal structures of several bacterial Nav channels have been recently published and molecular dynamics simulations of ion permeation through these channels are consistent with many electrophysiological properties of eukaryotic channels. Bacterial Nav channels have been characterized as functionally asymmetric, and the mechanism of this asymmetry has not been clearly understood. To address this question, we combined non-equilibrium simulation data with two-dimensional equilibrium unperturbed landscapes generated by umbrella sampling and Weighted Histogram Analysis Methods for multiple ions traversing the selectivity filter of bacterial NavAb channel. This approach provided new insight into the mechanism of selective ion permeation in bacterial Nav channels.more » The non-equilibrium simulations indicate that two or three extracellular K+ ions can block the entrance to the selectivity filter of NavAb in the presence of applied forces in the inward direction, but not in the outward direction. The block state occurs in an unstable local minimum of the equilibrium unperturbed free-energy landscape of two K+ ions that can be ‘locked’ in place bymodest applied forces. In contrast to K+, three Na+ ions move favorably through the selectivity filter together as a unit in a loose “knock-on” mechanism of permeation in both inward and outward directions, and there is no similar local minimum in the two-dimensional free-energy landscape of two Na+ ions for a block state. The useful work predicted by the non-equilibrium simulations that is required to break the K+ block is equivalent to large applied potentials experimentally measured for two bacterial Nav channels to induce inward currents of K+ ions. Here, these results illustrate how inclusion of non-equilibrium factors in the simulations can provide detailed information about mechanisms of ion selectivity that is missing from mechanisms derived from either crystal structures or equilibrium unperturbed free

  8. Sandia researcher Stephanie Hansen receives DOE Early Career award |

    National Nuclear Security Administration (NNSA)

    National Nuclear Security Administration | (NNSA) Sandia researcher Stephanie Hansen receives DOE Early Career award Monday, June 9, 2014 - 3:47pm NNSA Blog Sandia National Laboratories researcher Stephanie Hansen has received a $2.5 million, five-year Early Career Research Program award from the DOE's Office of Science for her fundamental science proposal to improve existing atomic-scale models for high-energy-density matter. Hansen's winning submission, "Non-Equilibrium Atomic Physics

  9. Ultrafast pulse amplification in mode-locked vertical external-cavity surface-emitting lasers

    SciTech Connect (OSTI)

    Böttge, C. N. Hader, J.; Kilen, I.; Moloney, J. V.; Koch, S. W.

    2014-12-29

    A fully microscopic many-body Maxwell–semiconductor Bloch model is used to investigate the influence of the non-equilibrium carrier dynamics on the short-pulse amplification in mode-locked semiconductor microlaser systems. The numerical solution of the coupled equations allows for a self-consistent investigation of the light–matter coupling dynamics, the carrier kinetics in the saturable absorber and the multiple-quantum-well gain medium, as well as the modification of the light field through the pulse-induced optical polarization. The influence of the pulse-induced non-equilibrium modifications of the carrier distributions in the gain medium and the saturable absorber on the single-pulse amplification in the laser cavity is identified. It is shown that for the same structure, quantum wells, and gain bandwidth the non-equilibrium carrier dynamics lead to two preferred operation regimes: one with pulses in the (sub-)100 fs-regime and one with multi-picosecond pulses. The recovery time of the saturable absorber determines in which regime the device operates.

  10. Possible dynamical explanations for Paltridge's principle of maximum entropy production

    SciTech Connect (OSTI)

    Virgo, Nathaniel Ikegami, Takashi

    2014-12-05

    Throughout the history of non-equilibrium thermodynamics a number of theories have been proposed in which complex, far from equilibrium flow systems are hypothesised to reach a steady state that maximises some quantity. Perhaps the most celebrated is Paltridge's principle of maximum entropy production for the horizontal heat flux in Earth's atmosphere, for which there is some empirical support. There have been a number of attempts to derive such a principle from maximum entropy considerations. However, we currently lack a more mechanistic explanation of how any particular system might self-organise into a state that maximises some quantity. This is in contrast to equilibrium thermodynamics, in which models such as the Ising model have been a great help in understanding the relationship between the predictions of MaxEnt and the dynamics of physical systems. In this paper we show that, unlike in the equilibrium case, Paltridge-type maximisation in non-equilibrium systems cannot be achieved by a simple dynamical feedback mechanism. Nevertheless, we propose several possible mechanisms by which maximisation could occur. Showing that these occur in any real system is a task for future work. The possibilities presented here may not be the only ones. We hope that by presenting them we can provoke further discussion about the possible dynamical mechanisms behind extremum principles for non-equilibrium systems, and their relationship to predictions obtained through MaxEnt.

  11. Molecule-based approach for computing chemical-reaction rates in upper atmosphere hypersonic flows.

    SciTech Connect (OSTI)

    Gallis, Michail A.; Bond, Ryan Bomar; Torczynski, John Robert

    2009-08-01

    This report summarizes the work completed during FY2009 for the LDRD project 09-1332 'Molecule-Based Approach for Computing Chemical-Reaction Rates in Upper-Atmosphere Hypersonic Flows'. The goal of this project was to apply a recently proposed approach for the Direct Simulation Monte Carlo (DSMC) method to calculate chemical-reaction rates for high-temperature atmospheric species. The new DSMC model reproduces measured equilibrium reaction rates without using any macroscopic reaction-rate information. Since it uses only molecular properties, the new model is inherently able to predict reaction rates for arbitrary nonequilibrium conditions. DSMC non-equilibrium reaction rates are compared to Park's phenomenological non-equilibrium reaction-rate model, the predominant model for hypersonic-flow-field calculations. For near-equilibrium conditions, Park's model is in good agreement with the DSMC-calculated reaction rates. For far-from-equilibrium conditions, corresponding to a typical shock layer, the difference between the two models can exceed 10 orders of magnitude. The DSMC predictions are also found to be in very good agreement with measured and calculated non-equilibrium reaction rates. Extensions of the model to reactions typically found in combustion flows and ionizing reactions are also found to be in very good agreement with available measurements, offering strong evidence that this is a viable and reliable technique to predict chemical reaction rates.

  12. EFf!!$L, . United States Government Department of Energy

    Office of Legacy Management (LM)

    DCX F 1325.6 EFf!!$L, . United States Government Department of Energy m e m o randum DATE: JAN I( Ksg REPLY TO AnN OF: EM-42 (A. W illiams, 903-8 149) SJRJECT: The Former Atomic Energy Commission and the Manhattan Engineer District Sites in Dayton, Ohio TO: W . Dennison. GC-5 1 I a m attaching two copies of the Authority Review prepared by my staff for two sites in Dayton, Ohio, which were used by the former Atomic Energy Commission and the former Manhattan Engineer District. W h e n the

  13. Detonation Reaction Zones in Condensed Explosives

    SciTech Connect (OSTI)

    Tarver, C M

    2005-07-14

    Experimental measurements using nanosecond time resolved embedded gauges and laser interferometric techniques, combined with Non-Equilibrium Zeldovich--von Neumann--Doring (NEZND) theory and Ignition and Growth reactive flow hydrodynamic modeling, have revealed the average pressure/particle velocity states attained in reaction zones of self-sustaining detonation waves in several solid and liquid explosives. The time durations of these reaction zone processes is discussed for explosives based on pentaerythritol tetranitrate (PETN), nitromethane, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), triaminitrinitrobenzene(TATB) and trinitrotoluene (TNT).

  14. Emission and Absorption Spectroscopy of Carbon Arc Plasma during Formation of Carbon Magnetic Encapsulates

    SciTech Connect (OSTI)

    Lange, H.; Labedz, O.; Huczko, A.; Bystrzejewski, M.

    2011-11-29

    Plasma diagnostics of carbon arc discharge under conditions of carbon magnetic encapsulates formation was performed by emission and absorption spectroscopy. Content of C{sub 2} and Fe species, rotational temperatures of excited (d {sup 3} product {sub g}) and non-excited (a {sup 3} product {sub u}) states, and excitation temperatures of a {sup 5}F and a {sup 3}F levels relatively to the a {sup 5}D level of Fe atoms were determined. The results pointed to a non-equilibrium state of carbon arc plasma under prevailing discharge conditions.

  15. approved_list

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2-Sep-2000 Exp # Spokesperson Title Days 634-2 Freedman Study of the 8B Neutrino Spectrum Through the 8B(b+)8Be(2a) Decay Chain-II 4 767-3 Rehm Decay Properties of Particle-Unbound States in 19Ne-III 4 827-2 Mueller Study of Unstable Osmium Nuclei by Coulomb Excitation 4 863X-2 Reviol Measurement of Evaporation Residues in the 40Ca+150Sm Reaction 2 876 Romoli Measurement of 17F Breakup Cross Section at the Barrier 4 877 Davids Drip-Line Decay Studies Around A = 76 5 879 Charity Non-Equilibrium

  16. Modeling direct interband tunneling. II. Lower-dimensional structures

    SciTech Connect (OSTI)

    Pan, Andrew; Chui, Chi On

    2014-08-07

    We investigate the applicability of the two-band Hamiltonian and the widely used Kane analytical formula to interband tunneling along unconfined directions in nanostructures. Through comparisons with kp and tight-binding calculations and quantum transport simulations, we find that the primary correction is the change in effective band gap. For both constant fields and realistic tunnel field-effect transistors, dimensionally consistent band gap scaling of the Kane formula allows analytical and numerical device simulations to approximate non-equilibrium Green's function current characteristics without arbitrary fitting. This allows efficient first-order calibration of semiclassical models for interband tunneling in nanodevices.

  17. Fokker-Planck equation in mirror research

    SciTech Connect (OSTI)

    Post, R.F.

    1983-08-11

    Open confinement systems based on the magnetic mirror principle depend on the maintenance of particle distributions that may deviate substantially from Maxwellian distributions. Mirror research has therefore from the beginning relied on theoretical predictions of non-equilibrium rate processes obtained from solutions to the Fokker-Planck equation. The F-P equation plays three roles: Design of experiments, creation of classical standards against which to compare experiment, and predictions concerning mirror based fusion power systems. Analytical and computational approaches to solving the F-P equation for mirror systems will be reviewed, together with results and examples that apply to specific mirror systems, such as the tandem mirror.

  18. Method and apparatus for chemically altering fluids in continuous flow

    DOE Patents [OSTI]

    Heath, W.O.; Virden, J.W. Jr.; Richardson, R.L.; Bergsman, T.M.

    1993-10-19

    The present invention relates to a continuous flow fluid reactor for chemically altering fluids. The reactor operates on standard frequency (50 to 60 Hz) electricity. The fluid reactor contains particles that are energized by the electricity to form a corona throughout the volume of the reactor and subsequently a non-equilibrium plasma that interacts with the fluid. Particles may form a fixed bed or a fluid bed. Electricity may be provided through electrodes or through an inductive coil. Fluids include gases containing exhaust products and organic fuels requiring oxidation. 4 figures.

  19. Electric response of a metal-molecule-metal junction to laser pulse by solving hierarchical equations of motion

    SciTech Connect (OSTI)

    Cao, Hui Zhang, Mingdao; Tao, Tao; Song, Mingxia; Zhang, Chaozhi

    2015-02-28

    We have combined the quantum dissipative theory and the time dependent density functional theory to perform the first principle calculation of laser induced quantum dynamical electron transport through a molecule weak bridged to two electrodes. The formalism of hierarchical equations of motion based on non-equilibrium Green’s function theory has been taken in this work. Numerical simulations of optical absorption spectra of benzene, laser induced transient current without and with bias, charge pumping effect, as well as the spectrum analysis from the current in Au-benzene-Au molecular junction are presented and discussed.

  20. Spintronic transport of a non-magnetic molecule between magnetic electrodes

    SciTech Connect (OSTI)

    Kondo, Hisashi; Ohno, Takahisa; Institute of Industrial Science, University of Tokyo, Meguro, Tokyo 153-8505

    2013-12-02

    The spintronic transport properties of a junction system composed of a non-magnetic molecule sandwiched between ferromagnetic metal electrodes are investigated theoretically using a non-equilibrium Green's function method based on density functional theory. It is revealed that in such a system, the molecular magnetic properties induced by hybridization with the magnetic electrodes play a crucial role. Alignment of the induced molecular spin-split levels is strongly related to the spin injection and tunneling magneto-resistance effects. It is found that in the system with weaker molecule-electrode interaction, stronger spintronic effects of the spin injection and tunneling magneto-resistance are observed.

  1. Nanowire terahertz quantum cascade lasers

    SciTech Connect (OSTI)

    Grange, Thomas

    2014-10-06

    Quantum cascade lasers made of nanowire axial heterostructures are proposed. The dissipative quantum dynamics of their carriers is theoretically investigated using non-equilibrium Green functions. Their transport and gain properties are calculated for varying nanowire thickness, from the classical-wire regime to the quantum-wire regime. Our calculation shows that the lateral quantum confinement provided by the nanowires allows an increase of the maximum operation temperature and a strong reduction of the current density threshold compared to conventional terahertz quantum cascade lasers.

  2. Basic knowledge on radiative and transport properties to begin in thermal plasmas modelling

    SciTech Connect (OSTI)

    Cressault, Y.

    2015-05-15

    This paper has for objectives to present the radiative and the transport properties for people beginning in thermal plasmas. The first section will briefly recall the equations defined in numerical models applied to thermal plasmas; the second section will particularly deal with the estimation of radiative losses; the third part will quickly present the thermodynamics properties; and the last part will concern the transport coefficients (thermal conductivity, viscosity and electrical conductivity of the gas or mixtures of gases). We shall conclude the paper with a discussion about the validity of these results the lack of data for some specific applications, and some perspectives concerning these properties for non-equilibrium thermal plasmas.

  3. Influence of interface roughness in quantum cascade lasers

    SciTech Connect (OSTI)

    Krivas, K. A.; Winge, D. O.; Franckié, M.; Wacker, A.

    2015-09-21

    We use a numerical model based on non-equilibrium Green's functions to investigate the influence of interface roughness (IFR) scattering in terahertz quantum cascade lasers. We confirm that IFR is an important phenomenon that affects both current and gain. The simulations indicate that IFR causes a leakage current that transfers electrons from the upper to the lower laser state. In certain cases, this current can greatly reduce gain. In addition, individual interfaces and their impact on the renormalized single particle energies are studied and shown to give both blue- and red-shifts of the gain spectrum.

  4. Mid infrared optical properties of Ge/Si quantum dots with different doping level

    SciTech Connect (OSTI)

    Sofronov, A. N.; Firsov, D. A.; Vorobjev, L. E.; Shalygin, V. A.; Panevin, V. Yu.; Vinnichenko, M. Ya.; Tonkikh, A. A.; Danilov, S. N.

    2013-12-04

    Optical characterization of the Ge/Si quantum dots using equilibrium and photo-induced absorption spectroscopy in the mid-infrared spectral range was performed in this work. Equilibrium absorption spectra were measured in structures with various doping levels for different light polarizations. Photo-induced absorption spectra measured in undoped structure under interband optical excitation of non-equilibrium charge carriers demonstrate the same features as doped sample in equilibrium conditions. Hole energy spectrum was determined from the analysis of experimental data.

  5. Microsoft Word - OGH_CV_Pubs_June-2016.docx

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Olle Gunnar Heinonen Work address: Argonne National Laboratory, 9700 South Cass Ave. Bldg 200, Lemont, IL 60439 Tel: (630) 252-4877 email: heinonen@anl.gov Education: Ph.D. in Physics, Case Western Reserve University, May 1985, "Equilibrium and Non-Equilibrium in the Quantum Hall Effect"; Philip L. Taylor (advisor) M.S. in Physics, Case Western Reserve University, Jan. 1985 M.Sc. in Engineering Physics, Uppsala University, Sweden, Aug. 1982 Experience * Industrial and academic research

  6. Periodically sheared 2D Yukawa systems

    SciTech Connect (OSTI)

    Kovács, Anikó Zsuzsa; Hartmann, Peter; Donkó, Zoltán

    2015-10-15

    We present non-equilibrium molecular dynamics simulation studies on the dynamic (complex) shear viscosity of a 2D Yukawa system. We have identified a non-monotonic frequency dependence of the viscosity at high frequencies and shear rates, an energy absorption maximum (local resonance) at the Einstein frequency of the system at medium shear rates, an enhanced collective wave activity, when the excitation is near the plateau frequency of the longitudinal wave dispersion, and the emergence of significant configurational anisotropy at small frequencies and high shear rates.

  7. Temperature dependence of the photo-induced inverse spin Hall effect in Au/InP hybrid structures

    SciTech Connect (OSTI)

    Khamari, Shailesh K. Porwal, S.; Dixit, V. K.; Sharma, T. K.

    2014-01-27

    Photo-induced Inverse Spin Hall Effect (ISHE) measurements on Au/InP hybrid structures are performed over a temperature range of 45 to 300 K. Dependence of the spin current density on the degree of circular polarization and also on the angle of incidence of laser beam confirms the ISHE origin of measured signal. The magnitude of ISHE increases with sample cooling. A numerical model based on the spin relaxation of non-equilibrium spin-polarized electrons is proposed for predicting the temperature dependence of ISHE. Our results indicate that the proposed device can be used as a spin photodetector over a wide temperature range.

  8. Method and apparatus for chemically altering fluids in continuous flow

    DOE Patents [OSTI]

    Heath, William O.; Virden, Jr., Judson W.; Richardson, R. L.; Bergsman, Theresa M.

    1993-01-01

    The present invention relates to a continuous flow fluid reactor for chemically altering fluids. The reactor operates on standard frequency (50 to 60 Hz) electricity. The fluid reactor contains particles that are energized by the electricity to form a corona throughout the volume of the reactor and subsequently a non-equilibrium plasma that interacts with the fluid. Particles may form a fixed bed or a fluid bed. Electricity may be provided through electrodes or through an inductive coil. Fluids include gases containing exhaust products and organic fuels requiring oxidation.

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

    SciTech Connect (OSTI)

    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.

  10. Diagnostic of laser-accelerated ion beams for the ELIMED project

    SciTech Connect (OSTI)

    Torrisi, L.; INFN-Laboratori Nazionali del Sud, V. S. Sofia 64, 95123 Catania ; Cutroneo, M.; Cavallaro, S.; Andò, L.; Calcagno, L.; Musumeci, P.

    2013-07-26

    The laser-generated plasma, in non equilibrium conditions, has peculiar properties depending strongly on the laser parameters, on the target composition and on the target geometry. Different fast diagnostic techniques can be employed for the plasma characterization in terms of particles and photons emission, plasma temperature and density, ion energy distribution, angular emission, yield and electric field acceleration. Particular attention is devoted to the proton emission from hydrogenated targets and to the proton diagnostics by using time of flight techniques and Thomson parabola spectrometry. The diagnostic techniques will be presented and discussed on the base of the development of the ELIMED project.

  11. Influence of cooling rate on the development of multiple generations of {gamma}' precipitates in a commercial nickel base superalloy

    SciTech Connect (OSTI)

    Singh, A.R.P.; Nag, S.; Hwang, J.Y.; Viswanathan, G.B.; Tiley, J.; Srinivasan, R.; Fraser, H.L.; Banerjee, R.

    2011-09-15

    The compositional and microstructural evolution of different generations of {gamma}' precipitates during the continuous cooling of a commercial nickel base superalloy, Rene88DT, has been characterized by three dimensional atom probe tomography coupled with energy-filtered transmission electron microscopy studies. After solutionizing in the single {gamma} phase field, continuous cooling at a very high rate results in a monomodal size distribution of {gamma}' precipitates with a high nucleation density and non-equilibrium compositions. In contrast, a relatively slower cooling rate ({approx} 24 deg. C/min) results in a multi-modal size distribution of {gamma}' precipitates with the larger first generation primary precipitates exhibiting close to equilibrium composition, along with the smaller scale secondary {gamma}' precipitates, exhibiting non-equilibrium composition (excess of Co and Cr, depleted in Al and Ti). The composition of the {gamma} matrix near these precipitates also exhibits similar trends with the composition being closer to equilibrium near the primary precipitates as compared to the secondary precipitates. - Highlights: {yields} Effect of cooling rate on the precipitation of {gamma}' particles in commercial nickel base superalloy. {yields} Couples EFTEM and 3DAP studies to determine the composition and morphology of {gamma}' precipitates. {yields} Determination of near and far field compositional variations within the gamma matrix leading to subsequent precipitation.

  12. Tritium and neutron measurements of a solid state cell

    SciTech Connect (OSTI)

    Claytor, T.N.; Seeger, P.A.; Rohwer, R.K.; Tuggle, D.G.; Doty, W.R.

    1989-01-01

    A solid state cold fusion'' cell was constructed to test for non-equilibrium fusion in a solid. The stimulus for the design was the hypothesis that the electrochemical surface layer in the Pons- Fleischmann cell could be replaced with a metal-insulator- semiconductor (MIS) barrier. Cells were constructed of alternating layers of palladium and silicon powders pressed into a ceramic form and exposed to deuterium gas at 110 psia resulting in a D/Pd ratio of 0.7. Pulses of current were passed through the cells to populate non-equilibrium states at the MIS barriers. One cell showed neutron activity and was found to have a large amount of tritium, other cells have produced tritium at a low rate consistent with neutron emission below the threshold of observability. The branching ratio for n/p has been about 1 {times} 10{sup {minus}9} in all the experiments where a substantial amount of tritium has been found. 11 refs., 9 figs., 2 tabs.

  13. MEASURING NEBULAR TEMPERATURES: THE EFFECT OF NEW COLLISION STRENGTHS WITH EQUILIBRIUM AND {kappa}-DISTRIBUTED ELECTRON ENERGIES

    SciTech Connect (OSTI)

    Nicholls, David C.; Dopita, Michael A.; Sutherland, Ralph S.; Kewley, Lisa J.; Palay, Ethan

    2013-08-15

    In this paper we develop tools for observers to use when analyzing nebular spectra for temperatures and metallicities, with two goals: to present a new, simple method to calculate equilibrium electron temperatures for collisionally excited line flux ratios, using the latest atomic data; and to adapt current methods to include the effects of possible non-equilibrium ''{kappa}'' electron energy distributions. Adopting recent collision strength data for [O III], [S III], [O II], [S II], and [N II], we find that existing methods based on older atomic data seriously overestimate the electron temperatures, even when considering purely Maxwellian statistics. If {kappa} distributions exist in H II regions and planetary nebulae as they do in solar system plasmas, it is important to investigate the observational consequences. This paper continues our previous work on the {kappa} distribution. We present simple formulaic methods that allow observers to (1) measure equilibrium electron temperatures and atomic abundances using the latest atomic data, and (2) to apply simple corrections to existing equilibrium analysis techniques to allow for possible non-equilibrium effects. These tools should lead to better consistency in temperature and abundance measurements, and a clearer understanding of the physics of H II regions and planetary nebulae.

  14. Modeling Degradation in Solid Oxide Electrolysis Cells - Volume II

    SciTech Connect (OSTI)

    Manohar Motwani

    2011-09-01

    Idaho National Laboratory has an ongoing project to generate hydrogen from steam using solid oxide electrolysis cells (SOECs). To accomplish this, technical and degradation issues associated with the SOECs will need to be addressed. This report covers various approaches being pursued to model degradation issues in SOECs. An electrochemical model for degradation of SOECs is presented. The model is based on concepts in local thermodynamic equilibrium in systems otherwise in global thermodynamic non-equilibrium. It is shown that electronic conduction through the electrolyte, however small, must be taken into account for determining local oxygen chemical potential,, within the electrolyte. The within the electrolyte may lie out of bounds in relation to values at the electrodes in the electrolyzer mode. Under certain conditions, high pressures can develop in the electrolyte just near the oxygen electrode/electrolyte interface, leading to oxygen electrode delamination. These predictions are in accordance with the reported literature on the subject. Development of high pressures may be avoided by introducing some electronic conduction in the electrolyte. By combining equilibrium thermodynamics, non-equilibrium (diffusion) modeling, and first-principles, atomic scale calculations were performed to understand the degradation mechanisms and provide practical recommendations on how to inhibit and/or completely mitigate them.

  15. Persistent order due to transiently enhanced nesting in an electronically excited charge density wave

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rettig, L.; Cortés, R.; Chu, J. -H.; Fisher, I. R.; Schmitt, F.; Moore, R. G.; Shen, Z. -X.; Kirchmann, P. S.; Wolf, M.; Bovensiepen, U.

    2016-01-25

    Non-equilibrium conditions may lead to novel properties of materials with broken symmetry ground states not accessible in equilibrium as vividly demonstrated by non-linearly driven mid-infrared active phonon excitation. Potential energy surfaces of electronically excited states also allow to direct nuclear motion, but relaxation of the excess energy typically excites fluctuations leading to a reduced or even vanishing order parameter as characterized by an electronic energy gap. Here, using femtosecond time-and angle-resolved photoemission spectroscopy, we demonstrate a tendency towards transient stabilization of a charge density wave after near-infrared excitation, counteracting the suppression of order in the non-equilibrium state. Analysis of themore » dynamic electronic structure reveals a remaining energy gap in a highly excited transient state. In conclusion, our observation can be explained by a competition between fluctuations in the electronically excited state, which tend to reduce order, and transiently enhanced Fermi surface nesting stabilizing the order.« less

  16. Simulations of Turbulent Flows with Strong Shocks and Density Variations

    SciTech Connect (OSTI)

    Zhong, Xiaolin

    2012-12-13

    In this report, we present the research efforts made by our group at UCLA in the SciDAC project Simulations of turbulent flows with strong shocks and density variations. We use shock-fitting methodologies as an alternative to shock-capturing schemes for the problems where a well defined shock is present. In past five years, we have focused on development of high-order shock-fitting Navier-Stokes solvers for perfect gas flow and thermochemical non-equilibrium flow and simulation of shock-turbulence interaction physics for very strong shocks. Such simulation has not been possible before because the limitation of conventional shock capturing methods. The limitation of shock Mach number is removed by using our high-order shock-fitting scheme. With the help of DOE and TeraGrid/XSEDE super computing resources, we have obtained new results which show new trends of turbulence statistics behind the shock which were not known before. Moreover, we are also developing tools to consider multi-species non-equilibrium flows. The main results are in three areas: (1) development of high-order shock-fitting scheme for perfect gas flow, (2) Direct Numerical Simulation (DNS) of interaction of realistic turbulence with moderate to very strong shocks using super computing resources, and (3) development and implementation of models for computation of mutli-species non-quilibrium flows with shock-fitting codes.

  17. Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rapp, L.; Haberl, B.; Pickard, C. J.; Bradby, J. E.; Gamaly, E. G.; Williams, J. S.; Rode, A. V.

    2015-06-29

    Ordinary materials can transform into novel phases with new crystal structures at extraordinary high pressure and temperature applied under both equilibrium and non-equilibrium conditions 1-6. The recently developed method of ultra-short laser-induced confined microexplosions 7-9 extends the range of possible new phases by initiating a highly non-equilibrium plasma state deep inside a bulk material 7-12. Ultra-high quenching rates can help to overcome kinetic barriers to the formation of new metastable phases, while the surrounding pristine crystal confines the affected material and preserves it for further study 10-12. Here we demonstrate that ultra-rapid pressure release from a completely disordered plasma statemore » in silicon produces several new metastable end phases quenched to ambient conditions. Their structure is determined from comparison to an ab initio random structure search which revealed six new energetically competitive potential phases, four tetragonal and two monoclinic ones. We show the presence of bt8 and st12, which have been predicted theoretically previously 13-15, but have not been observed in nature or in laboratory experiments. Additionally, the presence of the as yet unidentified silicon phase, Si-VIII and two of our other predicted tetragonal phases are highly likely within laser-affected zones. These findings pave the way for new materials with novel and exotic properties.« less

  18. Oxygen transport properties estimation by DSMC-CT simulations

    SciTech Connect (OSTI)

    Bruno, Domenico; Frezzotti, Aldo; Ghiroldi, Gian Pietro

    2014-12-09

    Coupling DSMC simulations with classical trajectories calculations is emerging as a powerful tool to improve predictive capabilities of computational rarefied gas dynamics. The considerable increase of computational effort outlined in the early application of the method (Koura,1997) can be compensated by running simulations on massively parallel computers. In particular, GPU acceleration has been found quite effective in reducing computing time (Ferrigni,2012; Norman et al.,2013) of DSMC-CT simulations. The aim of the present work is to study rarefied Oxygen flows by modeling binary collisions through an accurate potential energy surface, obtained by molecular beams scattering (Aquilanti, et al.,1999). The accuracy of the method is assessed by calculating molecular Oxygen shear viscosity and heat conductivity following three different DSMC-CT simulation methods. In the first one, transport properties are obtained from DSMC-CT simulations of spontaneous fluctuation of an equilibrium state (Bruno et al, Phys. Fluids, 23, 093104, 2011). In the second method, the collision trajectory calculation is incorporated in a Monte Carlo integration procedure to evaluate the Taxman’s expressions for the transport properties of polyatomic gases (Taxman,1959). In the third, non-equilibrium zero and one-dimensional rarefied gas dynamic simulations are adopted and the transport properties are computed from the non-equilibrium fluxes of momentum and energy. The three methods provide close values of the transport properties, their estimated statistical error not exceeding 3%. The experimental values are slightly underestimated, the percentage deviation being, again, few percent.

  19. Groundwater transport and fate processes for radionuclides. Master`s thesis

    SciTech Connect (OSTI)

    Sullivan, K.L.

    1994-12-01

    This thesis focuses on groundwater transport and fate processes for selected radionuclides. It collates elementary concepts in hydrology, groundwater chemistry, radiological assessment and uncertainty analysis. Basic concepts of advective transport, dispersion and various sorption models are discussed. The advection-dispersion equation, formulated to include radioactive decay and linear equilibrium sorption, is presented with an explanation of terms and essential concepts. An analytical solution to the advection-dispersion equation is presented, which includes sorption and decay and is used in modeling trials to develop a qualitative understanding of the physical processes represented by the model. A numerical contaminant transport code (SUTRA) is then used to compare the linear and Langmuir sorption models when both are fitted to the same sorption isotherm data. Results from study of the literature covering a comparison between the Freundlich equilibrium isotherm and the linear equilibrium isotherm are presented. Time moment analysis of non- equilibrium sorption models is introduced as a quantitative approach to evaluating numerical errors when a linear equilibrium model is used to represent non-equilibrium sorption processes.

  20. Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia

    SciTech Connect (OSTI)

    Glavatskiy, K. S.

    2015-10-28

    Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can be derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval.

  1. A general maximum entropy framework for thermodynamic variational principles

    SciTech Connect (OSTI)

    Dewar, Roderick C.

    2014-12-05

    Minimum free energy principles are familiar in equilibrium thermodynamics, as expressions of the second law. They also appear in statistical mechanics as variational approximation schemes, such as the mean-field and steepest-descent approximations. These well-known minimum free energy principles are here unified and extended to any system analyzable by MaxEnt, including non-equilibrium systems. The MaxEnt Lagrangian associated with a generic MaxEnt distribution p defines a generalized potential Ψ for an arbitrary probability distribution p-hat, such that Ψ is a minimum at (p-hat) = p. Minimization of Ψ with respect to p-hat thus constitutes a generic variational principle, and is equivalent to minimizing the Kullback-Leibler divergence between p-hat and p. Illustrative examples of min–Ψ are given for equilibrium and non-equilibrium systems. An interpretation of changes in Ψ is given in terms of the second law, although min–Ψ itself is an intrinsic variational property of MaxEnt that is distinct from the second law.

  2. Plastic flow modeling in glassy polymers

    SciTech Connect (OSTI)

    Clements, Brad

    2010-12-13

    developed glassy polymer model. While polymers are well known for their non-equilibrium deviatoric behavior we have found the need for incorporating both equilibrium and non-equilibrium volumetric behavior into our theory. Experimental evidence supporting the notion of non-equilibrium volumetric behavior will be summarized. Our polymer yield model accurately captures the stress plateau, softening and hardening and its yield stress predictions agree well with measured values for several glassy polymers including PMMA, PC, and an epoxy resin. We then apply our theory to plate impact experiments in an attempt to address the questions associated with high rate polymer yield in uniaxial strain configurations.

  3. Supersonic Dislocation Bursts in Silicon

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hahn, E. N.; Zhao, S.; Bringa, E. M.; Meyers, M. A.

    2016-06-06

    Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolutionmore » we successfully predict a dislocation density of 1.5 x 10(12) cm(-2) within the shocked volume, in agreement with the present simulations and realistic in regards to prior and on-going recovery experiments in silicon.« less

  4. Thermal transport in UO2 with defects and fission products by molecular dynamics simulations

    SciTech Connect (OSTI)

    Liu, Xiang-Yang; Cooper, Michael William Donald; Mcclellan, Kenneth James; Lashley, Jason Charles; Byler, Darrin David; Stanek, Christopher Richard; Andersson, Anders David Ragnar

    2015-10-14

    The importance of the thermal transport in nuclear fuel has motivated a wide range of experimental and modelling studies. In this report, the reduction of thermal transport in UO2 due to defects and fission products has been investigated using non-equilibrium MD simulations, with two sets of empirical potentials for studying the degregation of UO2 thermal conductivity including a Buckingham type interatomic potential and a recently developed EAM type interatomic potential. Additional parameters for U5+ and Zr4+ in UO2 have been developed for the EAM potential. The thermal conductivity results from MD simulations are then corrected for the spin-phonon scattering through Callaway model formulations. To validate the modelling results, comparison was made with experimental measurements on single crystal hyper-stoichiometric UO2+x samples.

  5. Micro- and nanodomain imaging in uniaxial ferroelectrics: Joint application of optical, confocal Raman, and piezoelectric force microscopy

    SciTech Connect (OSTI)

    Shur, V. Ya. Zelenovskiy, P. S.

    2014-08-14

    The application of the most effective methods of the domain visualization in model uniaxial ferroelectrics of lithium niobate (LN) and lithium tantalate (LT) family, and relaxor strontium-barium niobate (SBN) have been reviewed in this paper. We have demonstrated the synergetic effect of joint usage of optical, confocal Raman, and piezoelectric force microscopies which provide extracting of the unique information about formation of the micro- and nanodomain structures. The methods have been applied for investigation of various types of domain structures with increasing complexity: (1) periodical domain structure in LN and LT, (2) nanodomain structures in LN, LT, and SBN, (3) nanodomain structures in LN with modified surface layer, (4) dendrite domain structure in LN. The self-assembled appearance of quasi-regular nanodomain structures in highly non-equilibrium switching conditions has been considered.

  6. COSMIC-RAY-MEDIATED FORMATION OF BENZENE ON THE SURFACE OF SATURN'S MOON TITAN

    SciTech Connect (OSTI)

    Zhou Li; Zheng Weijun; Kaiser, Ralf I.; Landera, Alexander; Mebel, Alexander M.; Liang, Mao-Chang; Yung, Yuk L.

    2010-08-01

    The aromatic benzene molecule (C{sub 6}H{sub 6})-a central building block of polycyclic aromatic hydrocarbon molecules-is of crucial importance for the understanding of the organic chemistry of Saturn's largest moon, Titan. Here, we show via laboratory experiments and electronic structure calculations that the benzene molecule can be formed on Titan's surface in situ via non-equilibrium chemistry by cosmic-ray processing of low-temperature acetylene (C{sub 2}H{sub 2}) ices. The actual yield of benzene depends strongly on the surface coverage. We suggest that the cosmic-ray-mediated chemistry on Titan's surface could be the dominant source of benzene, i.e., a factor of at least two orders of magnitude higher compared to previously modeled precipitation rates, in those regions of the surface which have a high surface coverage of acetylene.

  7. Reversible monolayer-to-crystalline phase transition in amphiphilic silsesquioxane at the air-water interface

    SciTech Connect (OSTI)

    Banerjee, R.; Sanyal, M. K.; Bera, M. K.; Gibaud, A.; Lin, B.; Meron, M.

    2015-02-17

    We report on the counter intuitive reversible crystallisation of two-dimensional monolayer of Trisilanolisobutyl Polyhedral Oligomeric SilSesquioxane (TBPOSS) on water surface using synchrotron x-ray scattering measurements. Amphiphilic TBPOSS form rugged monolayers and Grazing Incidence X-ray Scattering (GIXS) measurements reveal that the in-plane inter-particle correlation peaks, characteristic of two-dimensional system, observed before transition is replaced by intense localized spots after transition. The measured x-ray scattering data of the non-equilibrium crystalline phase on the air-water interface could be explained with a model that assumes periodic stacking of the TBPOSS dimers. These crystalline stacking relaxes upon decompression and the TBPOSS layer retains its initial monolayer state. The existence of these crystals in compressed phase is confirmed by atomic force microscopy measurements by lifting the materials on a solid substrate.

  8. Band filling effects on temperature performance of intermediate band quantum wire solar cells

    SciTech Connect (OSTI)

    Kunets, Vas. P. Furrow, C. S.; Ware, M. E.; Souza, L. D. de; Benamara, M.; Salamo, G. J.; Mortazavi, M.

    2014-08-28

    Detailed studies of solar cell efficiency as a function of temperature were performed for quantum wire intermediate band solar cells grown on the (311)A plane. A remotely doped one-dimensional intermediate band made of self-assembled In{sub 0.4}Ga{sub 0.6}As quantum wires was compared to an undoped intermediate band and a reference p-i-n GaAs sample. These studies indicate that the efficiencies of these solar cells depend on the population of the one-dimensional band by equilibrium free carriers. A change in this population by free electrons under various temperatures affects absorption and carrier transport of non-equilibrium carriers generated by incident light. This results in different efficiencies for both the doped and undoped intermediate band solar cells in comparison with the reference GaAs p-i-n solar cell device.

  9. UNIVERSALITY OF PHASE TRANSITION DYNAMICS: TOPOLOGICAL DEFECTS FROM SYMMETRY BREAKING

    SciTech Connect (OSTI)

    Zurek, Wojciech H.; Del Campo, Adolfo

    2014-02-13

    In the course of a non-equilibrium continuous phase transition, the dynamics ceases to be adiabatic in the vicinity of the critical point as a result of the critical slowing down (the divergence of the relaxation time in the neighborhood of the critical point). This enforces a local choice of the broken symmetry and can lead to the formation of topological defects. The Kibble-Zurek mechanism (KZM) was developed to describe the associated nonequilibrium dynamics and to estimate the density of defects as a function of the quench rate through the transition. During recent years, several new experiments investigating formation of defects in phase transitions induced by a quench both in classical and quantum mechanical systems were carried out. At the same time, some established results were called into question. We review and analyze the Kibble-Zurek mechanism focusing in particular on this surge of activity, and suggest possible directions for further progress.

  10. Phase Transformations in Confined Nanosystems

    SciTech Connect (OSTI)

    Shield, Jeffrey E.; Belashchenko, Kirill

    2014-04-29

    This project discovered that non-equilibrium structures, including chemically ordered structures not observed in bulk systems, form in isolated nanoscale systems. Further, a generalized model was developed that effectively explained the suppression of equilibrium phase transformations. This thermodynamic model considered the free energy decrease associated with the phase transformation was less than the increase in energy associated with the formation of an interphase interface, therefore inhibiting the phase transformation. A critical diameter exists where the system transitions to bulk behavior, and a generalized equation was formulated that successfully predicted this transition in the Fe-Au system. This provided and explains a new route to novel structures not possible in bulk systems. The structural characterization was accomplished using transmission electron microscopy in collaboration with Matthew Kramer of Ames Laboratory. The PI and graduate student visited Ames Laboratory several times a year to conduct the experiments.

  11. Reversibility and criticality in amorphous solids

    SciTech Connect (OSTI)

    Regev, Ido; Weber, John; Reichhardt, Charles; Dahmen, Karin A.; Lookman, Turab

    2015-11-13

    The physical processes governing the onset of yield, where a material changes its shape permanently under external deformation, are not yet understood for amorphous solids that are intrinsically disordered. Here, using molecular dynamics simulations and mean-field theory, we show that at a critical strain amplitude the sizes of clusters of atoms undergoing cooperative rearrangements of displacements (avalanches) diverges. We compare this non-equilibrium critical behaviour to the prevailing concept of a ‘front depinning’ transition that has been used to describe steady-state avalanche behaviour in different materials. We explain why a depinning-like process can result in a transition from periodic to chaotic behaviour and why chaotic motion is not possible in pinned systems. As a result, these findings suggest that, at least for highly jammed amorphous systems, the irreversibility transition may be a side effect of depinning that occurs in systems where the disorder is not quenched.

  12. Reversibility and criticality in amorphous solids

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Regev, Ido; Weber, John; Reichhardt, Charles; Dahmen, Karin A.; Lookman, Turab

    2015-11-13

    The physical processes governing the onset of yield, where a material changes its shape permanently under external deformation, are not yet understood for amorphous solids that are intrinsically disordered. Here, using molecular dynamics simulations and mean-field theory, we show that at a critical strain amplitude the sizes of clusters of atoms undergoing cooperative rearrangements of displacements (avalanches) diverges. We compare this non-equilibrium critical behaviour to the prevailing concept of a ‘front depinning’ transition that has been used to describe steady-state avalanche behaviour in different materials. We explain why a depinning-like process can result in a transition from periodic to chaoticmore » behaviour and why chaotic motion is not possible in pinned systems. As a result, these findings suggest that, at least for highly jammed amorphous systems, the irreversibility transition may be a side effect of depinning that occurs in systems where the disorder is not quenched.« less

  13. Quantum emitters dynamically coupled to a quantum field

    SciTech Connect (OSTI)

    Acevedo, O. L.; Quiroga, L.; Rodrguez, F. J.; Johnson, N. F.

    2013-12-04

    We study theoretically the dynamical response of a set of solid-state quantum emitters arbitrarily coupled to a single-mode microcavity system. Ramping the matter-field coupling strength in round trips, we quantify the hysteresis or irreversible quantum dynamics. The matter-field system is modeled as a finite-size Dicke model which has previously been used to describe equilibrium (including quantum phase transition) properties of systems such as quantum dots in a microcavity. Here we extend this model to address non-equilibrium situations. Analyzing the systems quantum fidelity, we find that the near-adiabatic regime exhibits the richest phenomena, with a strong asymmetry in the internal collective dynamics depending on which phase is chosen as the starting point. We also explore signatures of the crossing of the critical points on the radiation subsystem by monitoring its Wigner function; then, the subsystem can exhibit the emergence of non-classicality and complexity.

  14. Building a Road from Light to Energy

    SciTech Connect (OSTI)

    Li, Anton; Bilby, David; Barito, Adam; Vyletel, Brenda

    2013-07-18

    Representing the Center for Solar and Thermal Energy Conversion (CSTEC), this document is one of the entries in the Ten Hundred and One Word Challenge. As part of the challenge, the 46 Energy Frontier Research Centers were invited to represent their science in images, cartoons, photos, words and original paintings, but any descriptions or words could only use the 1000 most commonly used words in the English language, with the addition of one word important to each of the EFRCs and the mission of DOE energy. The mission of the Center for Solar and Thermal Energy Conversion (CSTEC) is to design and to synthesize new materials for high efficiency photovoltaic (PV) and thermoelectric (TE) devices, predicated on new fundamental insights into equilibrium and non-equilibrium processes, including quantum phenomena, that occur in materials over various spatial and temporal scales.

  15. Alloys in energy development

    SciTech Connect (OSTI)

    Frost, B.R.T.

    1984-02-01

    The development of new and advanced energy systems often requires the tailoring of new alloys or alloy combinations to meet the novel and often stringent requirements of those systems. Longer life at higher temperatures and stresses in aggressive environments is the most common goal. Alloy theory helps in achieving this goal by suggesting uses of multiphase systems and intermediate phases, where solid solutions were traditionally used. However, the use of materials under non-equilibrium conditions is now quite common - as with rapidly solidified metals - and the application of alloy theory must be modified accordingly. Under certain conditions, as in a reactor core, the rate of approach to equilibrium will be modified; sometimes a quasi-equilibrium is established. Thus an alloy may exhibit enhanced general diffusion at the same time as precipitate particles are being dispersed and solute atoms are being carried to vacancy sinks. We are approaching an understanding of these processes and can begin to model these complex systems.

  16. Phonon mean free path of graphite along the c-axis

    SciTech Connect (OSTI)

    Wei, Zhiyong; Yang, Juekuan; Chen, Weiyu; Bi, Kedong; Chen, Yunfei, E-mail: yunfeichen@seu.edu.cn [Jiangsu Key Laboratory for Design and Manufacture of Micro/Nano Biomedical Instruments and School of Mechanical Engineering, Southeast University, Nanjing 210096 (China); Li, Deyu, E-mail: deyu.li@vanderbilt.edu [Department of Mechanical Engineering, Vanderbilt University, Nashville, Tennessee 37235-1592 (United States)

    2014-02-24

    Phonon transport in the c-axis direction of graphite thin films has been studied using non-equilibrium molecular dynamics (MD) simulation. The simulation results show that the c-axis thermal conductivities for films of thickness ranging from 20 to 500 atomic layers are significantly lower than the bulk value. Based on the MD data, a method is developed to construct the c-axis thermal conductivity as an accumulation function of phonon mean free path (MFP), from which we show that phonons with MFPs from 2 to 2000?nm contribute ?80% of the graphite c-axis thermal conductivity at room temperature, and phonons with MFPs larger than 100?nm contribute over 40% to the c-axis thermal conductivity. These findings indicate that the commonly believed value of just a few nanometers from the simple kinetic theory drastically underestimates the c-axis phonon MFP of graphite.

  17. Enhancement of Spin-transfer torque switching via resonant tunneling

    SciTech Connect (OSTI)

    Chatterji, Niladri; Tulapurkar, Ashwin A.; Muralidharan, Bhaskaran

    2014-12-08

    We propose the use of resonant tunneling as a route to enhance the spin-transfer torque switching characteristics of magnetic tunnel junctions. The proposed device structure is a resonant tunneling magnetic tunnel junction based on a MgO-semiconductor heterostructure sandwiched between a fixed magnet and a free magnet. Using the non-equilibrium Green's function formalism coupled self consistently with the Landau-Lifshitz-Gilbert-Slonczewski equation, we demonstrate enhanced tunnel magneto-resistance characteristics as well as lower switching voltages in comparison with traditional trilayer devices. Two device designs based on MgO based heterostructures are presented, where the physics of resonant tunneling leads to an enhanced spin transfer torque thereby reducing the critical switching voltage by up to 44%. It is envisioned that the proof-of-concept presented here may lead to practical device designs via rigorous materials and interface studies.

  18. Transport properties of zigzag graphene nanoribbon decorated with copper clusters

    SciTech Connect (OSTI)

    Berahman, M.; Sheikhi, M. H.

    2014-09-07

    Using non-equilibrium green function with density functional theory, the present study investigates the transport properties of decorated zigzag graphene nanoribbon with a copper cluster. We have represented the decoration of zigzag graphene nanoribbon with single copper atom and cluster containing two and three copper atoms. In all the cases, copper atoms tend to occupy the edge state. In addition, we have shown that copper can alter the current-voltage characteristic of zigzag graphene nanoribbon and create new fluctuations and negative differential resistance. These alternations are made due to discontinuity in the combination of orbitals along the graphene nanoribbon. Decoration alters these discontinuities and creates more visible fluctuations. However, in low bias voltages, the changes are similar in all the cases. The study demonstrates that in the decorated zigzag graphene nanoribbon, the edge states are the main states for transporting electron from one electrode to another.

  19. Real-time calibration of a feedback trap

    SciTech Connect (OSTI)

    Gavrilov, Momčilo; Jun, Yonggun; Bechhoefer, John

    2014-09-15

    Feedback traps use closed-loop control to trap or manipulate small particles and molecules in solution. They have been applied to the measurement of physical and chemical properties of particles and to explore fundamental questions in the non-equilibrium statistical mechanics of small systems. These applications have been hampered by drifts in the electric forces used to manipulate the particles. Although the drifts are small for measurements on the order of seconds, they dominate on time scales of minutes or slower. Here, we show that a recursive maximum likelihood (RML) algorithm can allow real-time measurement and control of electric and stochastic forces over time scales of hours. Simulations show that the RML algorithm recovers known parameters accurately. Experimental estimates of diffusion coefficients are also consistent with expected physical properties.

  20. Nanotube

    Energy Science and Technology Software Center (OSTI)

    2007-09-13

    This is a source code to calculate the current-voltage characteristics, the charge distribution and the electrostatic potential in carbon nanotube devices. The code utilizes the non-equilibrium Green's function method, implemented in a tight-binding scheme, to calculate the charge distribution and the energy-dependent transmission function, from which the current or the conductance are obtained. The electrostatic potential is obtained by solving Poisson's equation on a grid with boundary conditions on the electrodes, and at other interfaces.more » Self-consistency between the charge and the electrostatic potential is achieved using a linear mixing method. Different versions of the code allow the modeling of different types of nanotube devices: Version 1.0: Modeling of carbon nanotube electronic devices with cylindrical symmetry Version 1.1: Modeling of planar carbon nanotube electronic devices Version 1.2: Modeling of photocurrent in carbon nanotube devices« less

  1. Shot noise of charge current in a quantum dot responded by rotating and oscillating magnetic fields

    SciTech Connect (OSTI)

    Zhao, Hong-Kang Zou, Wei-Ke; Chen, Qiao

    2014-09-07

    We have investigated the shot noise and Fano factor of the dynamic spin-polarized quantum dot under the perturbations of a rotating magnetic field (RMF), and an oscillating magnetic field (OMF) by employing the non-equilibrium Green's function approach. The shot noise is enhanced from sub-Poissonian to super-Poissonian due to the application of RMF and OMF, and it is controlled sensitively by the tilt angle θ of RMF. The magnitude of shot noise increases as the photon energy ℏω of OMF increases, and its valley eventually is reversed to peaks as the photon energy is large enough. Double-peak structure of Fano factor is exhibited as the frequency of OMF increases to cover a large regime. The Zeeman energy μ{sub 0}B{sub 0} acts as an effective gate bias to exhibit resonant behavior, and novel peak emerges associated with the applied OMF.

  2. Violation of the first law of black hole thermodynamics in f(T) gravity

    SciTech Connect (OSTI)

    Miao, Rong-Xin; Li, Miao; Miao, Yan-Gang E-mail: mli@itp.ac.cn

    2011-11-01

    We prove that, in general, the first law of black hole thermodynamics, ?Q = T?S, is violated in f(T) gravity. As a result, it is possible that there exists entropy production, which implies that the black hole thermodynamics can be in non-equilibrium even in the static spacetime. This feature is very different from that of f(R) or that of other higher derivative gravity theories. We find that the violation of first law results from the lack of local Lorentz invariance in f(T) gravity. By investigating two examples, we note that f''(0) should be negative in order to avoid the naked singularities and superluminal motion of light. When f''(T) is small, the entropy of black holes in f(T) gravity is approximatively equal to f'(T)/4 A.

  3. The Intersection of Physics and Biology

    ScienceCinema (OSTI)

    Liphardt, Jan [University of California, Berkeley, California, United States

    2010-09-01

    In April 1953, Watson and Crick largely defined the program of 20th century biology: obtaining the blueprint of life encoded in the DNA. Fifty years later, in 2003, the sequencing of the human genome was completed. Like any major scientific breakthrough, the sequencing of the human genome raised many more questions than it answered. I'll brief you on some of the big open problems in cell and developmental biology, and I'll explain why approaches, tools, and ideas from the physical sciences are currently reshaping biological research. Super-resolution light microscopies are revealing the intricate spatial organization of cells, single-molecule methods show how molecular machines function, and new probes are clarifying the role of mechanical forces in cell and tissue function. At the same time, Physics stands to gain beautiful new problems in soft condensed matter, quantum mechanics, and non-equilibrium thermodynamics.

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

    SciTech Connect (OSTI)

    Liu, Shuanglong; Feng, Yuan Ping; Zhang, Chun; Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543

    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.

  5. Accuracy of the Frensley inflow boundary condition for Wigner equations in simulating resonant tunneling diodes

    SciTech Connect (OSTI)

    Jiang Haiyan; Cai Wei; Tsu, Raphael

    2011-03-01

    In this paper, the accuracy of the Frensley inflow boundary condition of the Wigner equation is analyzed in computing the I-V characteristics of a resonant tunneling diode (RTD). It is found that the Frensley inflow boundary condition for incoming electrons holds only exactly infinite away from the active device region and its accuracy depends on the length of contacts included in the simulation. For this study, the non-equilibrium Green's function (NEGF) with a Dirichlet to Neumann mapping boundary condition is used for comparison. The I-V characteristics of the RTD are found to agree between self-consistent NEGF and Wigner methods at low bias potentials with sufficiently large GaAs contact lengths. Finally, the relation between the negative differential conductance (NDC) of the RTD and the sizes of contact and buffer in the RTD is investigated using both methods.

  6. Spin transport and spin polarization properties in double-stranded DNA

    SciTech Connect (OSTI)

    Simchi, Hamidreza; Esmaeilzadeh, Mahdi Mazidabadi, Hossein

    2013-11-21

    We study the spin-dependent electron transport through a double-stranded DNA (dsDNA) using the Bogoliubov-de Gennes equations and non-equilibrium Green's function method. We calculate the spin-dependent electron conductance and spin-polarization for different lengths, helix angles, twist angles of dsDNA, the environment-induced dephasing factors, and hopping integral. It is shown that the conductance decreases by increasing the length and dephasing factor. Also, we show that the spin-polarization depends on the helical symmetry and the length of DNA. It is shown that the double-stranded DNA can act as a perfect spin filter. Finally, we show that the sign of spin polarization can be inverted from +1 (−1) to −1 (+1) for some values of hopping integral.

  7. On the role of disorder on graphene and graphene nanoribbon-based vertical tunneling transistors

    SciTech Connect (OSTI)

    Ghobadi, Nayereh; Pourfath, Mahdi E-mail: pourfath@iue.tuwien.ac.at

    2014-11-14

    In this work, the characteristics of vertical tunneling field-effect transistors based on graphene (VTGFET) and graphene nanoribbon heterostructure (VTGNRFET) in the presence of disorder are theoretically investigated. An statistical analysis based on an atomistic tight-binding model for the electronic bandstructure along with the non-equilibrium Green's function formalism are employed. We study the dependence of the averaged density of states, transmission probability, on- and off-state conductances, on/off conductance ratio, and transfer characteristics on the substrate induced potential fluctuations and vacancies. In addition, the variabilities of the device characteristics due to the presence of disorder are evaluated. It can be inferred from the results that while introducing vacancies cause a relatively modest suppression of the transmission probability, potential fluctuations lead to the significant increase of transmission probability and conductance of the device. Moreover, the results show that the transport properties of VTGFET are more robust against disorder compared to VTGNRFET.

  8. Determination of deuterium–tritium critical burn-up parameter by four temperature theory

    SciTech Connect (OSTI)

    Nazirzadeh, M.; Ghasemizad, A.; Khanbabei, B.

    2015-12-15

    Conditions for thermonuclear burn-up of an equimolar mixture of deuterium-tritium in non-equilibrium plasma have been investigated by four temperature theory. The photon distribution shape significantly affects the nature of thermonuclear burn. In three temperature model, the photon distribution is Planckian but in four temperature theory the photon distribution has a pure Planck form below a certain cut-off energy and then for photon energy above this cut-off energy makes a transition to Bose-Einstein distribution with a finite chemical potential. The objective was to develop four temperature theory in a plasma to calculate the critical burn up parameter which depends upon initial density, the plasma components initial temperatures, and hot spot size. All the obtained results from four temperature theory model are compared with 3 temperature model. It is shown that the values of critical burn-up parameter calculated by four temperature theory are smaller than those of three temperature model.

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

    SciTech Connect (OSTI)

    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.

  10. Absolute atomic oxygen and nitrogen densities in radio-frequency driven atmospheric pressure cold plasmas: Synchrotron vacuum ultra-violet high-resolution Fourier-transform absorption measurements

    SciTech Connect (OSTI)

    Niemi, K.; O'Connell, D.; Gans, T.; Oliveira, N. de; Joyeux, D.; Nahon, L.; Booth, J. P.

    2013-07-15

    Reactive atomic species play a key role in emerging cold atmospheric pressure plasma applications, in particular, in plasma medicine. Absolute densities of atomic oxygen and atomic nitrogen were measured in a radio-frequency driven non-equilibrium plasma operated at atmospheric pressure using vacuum ultra-violet (VUV) absorption spectroscopy. The experiment was conducted on the DESIRS synchrotron beamline using a unique VUV Fourier-transform spectrometer. Measurements were carried out in plasmas operated in helium with air-like N{sub 2}/O{sub 2} (4:1) admixtures. A maximum in the O-atom concentration of (9.1 {+-} 0.7) Multiplication-Sign 10{sup 20} m{sup -3} was found at admixtures of 0.35 vol. %, while the N-atom concentration exhibits a maximum of (5.7 {+-} 0.4) Multiplication-Sign 10{sup 19} m{sup -3} at 0.1 vol. %.

  11. Flow induced migration in polymer melts – Theory and simulation

    SciTech Connect (OSTI)

    Dorgan, John Robert Rorrer, Nicholas Andrew

    2015-04-28

    Flow induced migration, whereby polymer melts are fractionated by molecular weight across a flow field, represents a significant complication in the processing of polymer melts. Despite its long history, such phenomena remain relatively poorly understood. Here a simple analytical theory is presented which predicts the phenomena based on well-established principles of non-equilibrium thermodynamics. It is unambiguously shown that for purely viscous materials, a gradient in shear rate is needed to drive migration; for purely viscometric flows no migration is expected. Molecular scale simulations of flow migration effects in dense polymer melts are also presented. In shear flow the melts exhibit similar behavior as the quiescent case; a constant shear rate across the gap does not induce chain length based migration. In comparison, parabolic flow causes profound migration for both unentangled and entangled melts. These findings are consistent with the analytical theory. The picture that emerges is consistent with flow induced migration mechanisms predominating over competing chain degradation mechanisms.

  12. Modeling self-propagating exothermic reactions in multilayer systems

    SciTech Connect (OSTI)

    Jayaraman, S.; Mann, A.B.; Knio, O.M.; Van Heerden, D.; Bao, G.; Weihs, T.P.

    1998-12-31

    Self-propagating reactions in free-standing multilayer foils provide a unique opportunity to study very rapid, diffusion-based transformations in non-equilibrium material systems. To fully understand the coupling between mass and thermal diffusion controlling these reactions and to optimize the commercial use of reactive foils, the authors have undertaken analytical and numerical modeling. Their analytical model predicts an increase in the reaction velocities with decreasing bilayer thickness down to a critical bilayer thickness and a reversal in this trend below the critical thickness. Predicting reaction characteristics such as the flame thermal width, the reaction zone width and the effect of variations in material properties with temperature has proven analytically intractable. To overcome these limitations, the authors have also used numerical methods to determine the composition and temperature profiles ahead of the reaction front for different multilayer periods and premixing. The results are compared with experimental values where possible.

  13. Large linear magnetoresistance in a GaAs/AlGaAs heterostructure

    SciTech Connect (OSTI)

    Aamir, Mohammed Ali Goswami, Srijit Ghosh, Arindam; Baenninger, Matthias; Farrer, Ian; Ritchie, David A.; Tripathi, Vikram; Pepper, Michael

    2013-12-04

    We report non-saturating linear magnetoresistance (MR) in a two-dimensional electron system (2DES) at a GaAs/AlGaAs heterointerface in the strongly insulating regime. We achieve this by driving the gate voltage below the pinch-off point of the device and operating it in the non-equilibrium regime with high source-drain bias. Remarkably, the magnitude of MR is as large as 500% per Tesla with respect to resistance at zero magnetic field, thus dwarfing most non-magnetic materials which exhibit this linearity. Its primary advantage over most other materials is that both linearity and the enormous magnitude are retained over a broad temperature range (0.3 K to 10 K), thus making it an attractive candidate for cryogenic sensor applications.

  14. Expansion Potentials for Exact Far-from-Equilibrium Spreading of Particles and Energy

    SciTech Connect (OSTI)

    Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

    2015-12-01

    We report that the rates at which energy and particle densities move to equalize arbitrarily large temperature and chemical potential differences in an isolated quantum system have an emergent thermodynamical description whenever energy or particle current commutes with the Hamiltonian. Concrete examples include the energy current in the 1D spinless fermion model with nearest-neighbor interactions (XXZ spin chain), energy current in Lorentz-invariant theories or particle current in interacting Bose gases in arbitrary dimension. Even far from equilibrium, these rates are controlled by state functions, which we call "expansion potentials", expressed as integrals of equilibrium Drude weights. This relation between nonequilibrium quantities and linear response implies non-equilibrium Maxwell relations for the Drude weights. Lastly, we verify our results via DMRG calculations for the XXZ chain.

  15. Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys

    SciTech Connect (OSTI)

    Zhang, Yanwen; Stocks, George Malcolm; Jin, Ke; Lu, Chenyang; Bei, Hongbin; Sales, Brian C.; Wang, Lumin; Béland, Laurent K.; Stoller, Roger E.; Samolyuk, German D.; Caro, Magdalena; Caro, Alfredo; Weber, William J.

    2015-10-28

    A long-standing objective in materials research is to understand how energy is dissipated in both the electronic and atomic subsystems in irradiated materials, and how related non-equilibrium processes may affect defect dynamics and microstructure evolution. Here we show that alloy complexity in concentrated solid solution alloys having both an increasing number of principal elements and altered concentrations of specific elements can lead to substantial reduction in the electron mean free path and thermal conductivity, which has a significant impact on energy dissipation and consequentially on defect evolution during ion irradiation. Enhanced radiation resistance with increasing complexity from pure nickel to binary and to more complex quaternary solid solutions is observed under ion irradiation up to an average damage level of 1 displacement per atom. Understanding how materials properties can be tailored by alloy complexity and their influence on defect dynamics may pave the way for new principles for the design of radiation tolerant structural alloys.

  16. Statistical charge distribution over dust particles in a non-Maxwellian Lorentzian plasma

    SciTech Connect (OSTI)

    Mishra, S. K. [Institute for Plasma Research (IPR), Gandhinagar-382428 (India); Misra, Shikha, E-mail: shikhamish@gmail.com [Centre for Energy Studies (CES), Indian Institute of Technology Delhi (IITD), New Delhi-110016 (India)

    2014-07-15

    On the basis of statistical mechanics and charging kinetics, the charge distribution over uniform size spherical dust particles in a non-Maxwellian Lorentzian plasma is investigated. Two specific situations, viz., (i) the plasma in thermal equilibrium and (ii) non-equilibrium state where the plasma is dark (no emission) or irradiated by laser light (including photoemission) are taken into account. The formulation includes the population balance equation for the charged particles along with number and energy balance of the complex plasma constituents. The departure of the results for the Lorentzian plasma, from that in case of Maxwellian plasma, is graphically illustrated and discussed; it is shown that the charge distribution tends to results corresponding to Maxwellian plasma for large spectral index. The charge distribution predicts the opposite charging of the dust particles in certain cases.

  17. C/CrC nanocomposite coating deposited by magnetron sputtering at high ion irradiation conditions

    SciTech Connect (OSTI)

    Zhou, Z.; Rainforth, W. M.; Gass, M. H.; Bleloch, A.; Ehiassarian, A. P.; Hovsepian, P. Eh.

    2011-10-01

    CrC with the fcc NaCl (B1) structure is a metastable phase that can be obtained under the non-equilibrium conditions of high ion irradiation. A nano-composite coating consisting of amorphous carbon embedded in a CrC matrix was prepared via the unbalanced magnetron sputtering of graphite and Cr metal targets in Ar gas with a high ionized flux (ion-to-neutral ratio Ji/Jn = 6). The nanoscale amorphous carbon clusters self-assembled into layers alternated by CrC, giving the composite a multilayer structure. The phase, microstructure, and composition of the coating were characterized using x-ray diffraction, transmission electron microscopy, and aberration corrected scanning transmission electron microscopy coupled with electron energy loss spectroscopy. The interpretation of the true coating structure, in particular the carbide type, is discussed.

  18. Experimental demonstration of hot-carrier photo-current in an InGaAs quantum well solar cell

    SciTech Connect (OSTI)

    Hirst, L. C.; Walters, R. J.; Führer, M. F.; Ekins-Daukes, N. J.

    2014-06-09

    An unambiguous observation of hot-carrier photocurrent from an InGaAs single quantum well solar cell is reported. Simultaneous photo-current and photoluminescence measurements were performed for incident power density 0.04–3 kW cm{sup −2}, lattice temperature 10 K, and forward bias 1.2 V. An order of magnitude photocurrent increase was observed for non-equilibrium hot-carrier temperatures >35 K. This photocurrent activation temperature is consistent with that of equilibrium carriers in a lattice at elevated temperature. The observed hot-carrier photo-current is extracted from the well over an energy selective GaAs barrier, thus integrating two essential components of a hot-carrier solar cell: a hot-carrier absorber and an energy selective contact.

  19. Scanning tunneling spectroscopy of a magnetic atom on graphene in the Kondo regime

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhuang, Huai -Bin; Sun, Qing -feng; Xie, X. C.

    2009-06-23

    In this study, the Kondo effect in the system consisting of a magnetic adatom on the graphene is studied. By using the non-equilibrium Green function method with the slave-boson mean field approximation, the local density of state (LDOS) and the conductance are calculated. For a doped graphene, the Kondo phase is present at all time. Surprisingly, two kinds of Kondo regimes are revealed. But for the undoped graphene, the Kondo phase only exists if the adatom’s energy level is beyond a critical value. The conductance is similar to the LDOS, thus, the Kondo peak in the LDOS can be observedmore » with the scanning tunneling spectroscopy. In addition, in the presence of a direct coupling between the STM tip and the graphene, the conductance may be dramatically enhanced, depending on the coupling site.« less

  20. Computer modeling of Y-Ba-Cu-O thin film deposition and growth

    SciTech Connect (OSTI)

    Burmester, C.; Gronsky, R. ); Wille, L. . Dept. of Physics)

    1991-07-01

    The deposition and growth of epitaxial thin films of YBa{sub 2}Cu{sub 3}O{sub 7} are modeled by means of Monte Carlo simulations of the deposition and diffusion of Y, Ba, and Cu oxide particles. This complements existing experimental characterization techniques to allow the study of kinetic phenomena expected to play a dominant role in the inherently non-equilibrium thin film deposition process. Surface morphologies and defect structures obtained in the simulated films are found to closely resemble those observed experimentally. A systematic study of the effects of deposition rate and substrate temperature during in-situ film fabrication reveals that the kinetics of film growth can readily dominate the structural formation of the thin film. 16 refs., 4 figs.

  1. Response to “Comment on ‘Twin symmetry texture of energetically condensed niobium thin films on sapphire substrate’ ” [J. Appl. Phys. 112, 016101 (2012)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhao, X.; Philips, L.; Reece, C. E.; Seo, Kang; Krishnan, M.; Valderrama, E.

    2012-07-01

    Welander is correct about the misidentified crystal-directions in the top-view sapphire lattice (Fig. 4 [Zhao et al., J. Appl. Phys. 110, 033523 (2011)]). He is also correct about the misorientation of the pole figures in Fig. 4. In Fig. 1 of this response, we have corrected these errors. Perhaps because of these errors, Welander misconstrued our discussion of the Nbcrystal growth as claiming a new 3D registry. That was not our intention. Rather, we wished to highlight the role of energetic condensation that drives low-defect crystal growth by a combination of non-equilibrium sub-plantation that disturbs the substrate lattice and thermalmore » annealing that annihilates defects and promotes large-grain crystal growth.« less

  2. Expansion Potentials for Exact Far-from-Equilibrium Spreading of Particles and Energy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

    2015-12-01

    We report that the rates at which energy and particle densities move to equalize arbitrarily large temperature and chemical potential differences in an isolated quantum system have an emergent thermodynamical description whenever energy or particle current commutes with the Hamiltonian. Concrete examples include the energy current in the 1D spinless fermion model with nearest-neighbor interactions (XXZ spin chain), energy current in Lorentz-invariant theories or particle current in interacting Bose gases in arbitrary dimension. Even far from equilibrium, these rates are controlled by state functions, which we call "expansion potentials", expressed as integrals of equilibrium Drude weights. This relation between nonequilibriummore » quantities and linear response implies non-equilibrium Maxwell relations for the Drude weights. Lastly, we verify our results via DMRG calculations for the XXZ chain.« less

  3. Statistical physics ""Beyond equilibrium

    SciTech Connect (OSTI)

    Ecke, Robert E

    2009-01-01

    The scientific challenges of the 21st century will increasingly involve competing interactions, geometric frustration, spatial and temporal intrinsic inhomogeneity, nanoscale structures, and interactions spanning many scales. We will focus on a broad class of emerging problems that will require new tools in non-equilibrium statistical physics and that will find application in new material functionality, in predicting complex spatial dynamics, and in understanding novel states of matter. Our work will encompass materials under extreme conditions involving elastic/plastic deformation, competing interactions, intrinsic inhomogeneity, frustration in condensed matter systems, scaling phenomena in disordered materials from glasses to granular matter, quantum chemistry applied to nano-scale materials, soft-matter materials, and spatio-temporal properties of both ordinary and complex fluids.

  4. Bifurcations and Patterns in Nonlinear Dissipative Systems

    SciTech Connect (OSTI)

    Guenter Ahlers

    2005-05-27

    This project consists of experimental investigations of heat transport, pattern formation, and bifurcation phenomena in non-linear non-equilibrium fluid-mechanical systems. These issues are studies in Rayleigh-B\\'enard convection, using both pure and multicomponent fluids. They are of fundamental scientific interest, but also play an important role in engineering, materials science, ecology, meteorology, geophysics, and astrophysics. For instance, various forms of convection are important in such diverse phenomena as crystal growth from a melt with or without impurities, energy production in solar ponds, flow in the earth's mantle and outer core, geo-thermal stratifications, and various oceanographic and atmospheric phenomena. Our work utilizes computer-enhanced shadowgraph imaging of flow patterns, sophisticated digital image analysis, and high-resolution heat transport measurements.

  5. Reversible monolayer-to-crystalline phase transition in amphiphilic silsesquioxane at the air-water interface

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Banerjee, R.; Sanyal, M. K.; Bera, M. K.; Gibaud, A.; Lin, B.; Meron, M.

    2015-02-17

    We report on the counter intuitive reversible crystallisation of two-dimensional monolayer of Trisilanolisobutyl Polyhedral Oligomeric SilSesquioxane (TBPOSS) on water surface using synchrotron x-ray scattering measurements. Amphiphilic TBPOSS form rugged monolayers and Grazing Incidence X-ray Scattering (GIXS) measurements reveal that the in-plane inter-particle correlation peaks, characteristic of two-dimensional system, observed before transition is replaced by intense localized spots after transition. The measured x-ray scattering data of the non-equilibrium crystalline phase on the air-water interface could be explained with a model that assumes periodic stacking of the TBPOSS dimers. These crystalline stacking relaxes upon decompression and the TBPOSS layer retains its initialmore » monolayer state. The existence of these crystals in compressed phase is confirmed by atomic force microscopy measurements by lifting the materials on a solid substrate.« less

  6. Mass flows in a prominence spine as observed in EUV

    SciTech Connect (OSTI)

    Kucera, T. A.; Gilbert, H. R.

    2014-07-20

    We analyze a quiescent prominence observed by the Solar Dynamics Observatory's Atmospheric Imaging Assembly (AIA) with a focus on mass and energy flux in the spine, measured using Lyman continuum absorption. This is the first time this type of analysis has been applied with an emphasis on individual features and fluxes in a quiescent prominence. The prominence, observed on 2010 September 28, is detectable in most AIA wavebands in absorption and/or emission. Flows along the spine exhibit horizontal bands 5''-10'' wide and kinetic energy fluxes on the order of a few times 10{sup 5} erg s{sup 1}cm{sup 2}, consistent with quiet sun coronal heating estimates. For a discrete moving feature we estimate a mass of a few times 10{sup 11} g. We discuss the implications of our derived properties for a model of prominence dynamics, the thermal non-equilibrium model.

  7. THEORY OF A QUODON GAS WITH APPLICATION TO PRECIPITATION KINETICS IN SOLIDS UNDER IRRADIATION

    SciTech Connect (OSTI)

    Dubinko, Volodymyr; Shapovalov, Roman V.

    2014-06-17

    Rate theory of the radiation-induced precipitation in solids is modified with account of non-equilibrium fluctuations driven by the gas of lattice solitons (a.k.a. quodons) produced by irradiation. According to quantitative estimations, a steady-state density of the quodon gas under sufficiently intense irradiation can be comparable to the density of classical phonon gas. The modified rate theory is applied to modelling of copper precipitation in FeCu binary alloys under electron irradiation. In contrast to the classical rate theory, which disagrees strongly with experimental data on all precipitation parameters, the modified rate theory describes quite well both the evolution of precipitates and the matrix concentration of copper measured by different methods.

  8. Hydrocarbon sensors and materials therefor

    DOE Patents [OSTI]

    Pham, Ai Quoc; Glass, Robert S.

    2000-01-01

    An electrochemical hydrocarbon sensor and materials for use in sensors. A suitable proton conducting electrolyte and catalytic materials have been found for specific application in the detection and measurement of non-methane hydrocarbons. The sensor comprises a proton conducting electrolyte sandwiched between two electrodes. At least one of the electrodes is covered with a hydrocarbon decomposition catalyst. Two different modes of operation for the hydrocarbon sensors can be used: equilibrium versus non-equilibrium measurements and differential catalytic. The sensor has particular application for on-board monitoring of automobile exhaust gases to evaluate the performance of catalytic converters. In addition, the sensor can be utilized in monitoring any process where hydrocarbons are exhausted, for instance, industrial power plants. The sensor is low cost, rugged, sensitive, simple to fabricate, miniature, and does not suffer cross sensitivities.

  9. Variational method for the minimization of entropy generation in solar cells

    SciTech Connect (OSTI)

    Smit, Sjoerd; Kessels, W. M. M.

    2015-04-07

    In this work, a method is presented to extend traditional solar cell simulation tools to make it possible to calculate the most efficient design of practical solar cells. The method is based on the theory of nonequilibrium thermodynamics, which is used to derive an expression for the local entropy generation rate in the solar cell, making it possible to quantify all free energy losses on the same scale. The framework of non-equilibrium thermodynamics can therefore be combined with the calculus of variations and existing solar cell models to minimize the total entropy generation rate in the cell to find the most optimal design. The variational method is illustrated by applying it to a homojunction solar cell. The optimization results in a set of differential algebraic equations, which determine the optimal shape of the doping profile for given recombination and transport models.

  10. Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics

    SciTech Connect (OSTI)

    Glavatskiy, K. S.

    2015-05-28

    We show that the equations which describe irreversible evolution of a system can be derived from a variational principle. We suggest a Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” system. The Lagrangian is symmetric in time and therefore compatible with microscopic reversibility. The evolution equations in the normal and mirror-imaged systems are decoupled and describe therefore independent irreversible evolution of each of the systems. The second law of thermodynamics follows from a symmetry of the Lagrangian. Entropy increase in the normal system is balanced by the entropy decrease in the mirror-image system, such that there exists an “integral of evolution” which is a constant. The derivation relies on the property of local equilibrium, which states that the local relations between the thermodynamic quantities in non-equilibrium are the same as in equilibrium.

  11. Charting an Inflationary Landscape with Random Matrix Theory

    SciTech Connect (OSTI)

    Marsh, M.C. David; McAllister, Liam; Pajer, Enrico; Wrase, Timm E-mail: mcallister@cornell.edu E-mail: timm.wrase@stanford.edu

    2013-11-01

    We construct a class of random potentials for N >> 1 scalar fields using non-equilibrium random matrix theory, and then characterize multifield inflation in this setting. By stipulating that the Hessian matrices in adjacent coordinate patches are related by Dyson Brownian motion, we define the potential in the vicinity of a trajectory. This method remains computationally efficient at large N, permitting us to study much larger systems than has been possible with other constructions. We illustrate the utility of our approach with a numerical study of inflation in systems with up to 100 coupled scalar fields. A significant finding is that eigenvalue repulsion sharply reduces the duration of inflation near a critical point of the potential: even if the curvature of the potential is fine-tuned to be small at the critical point, small cross-couplings in the Hessian cause the curvature to grow in the neighborhood of the critical point.

  12. Time-dependent density functional theory quantum transport simulation in non-orthogonal basis

    SciTech Connect (OSTI)

    Kwok, Yan Ho; Xie, Hang; Yam, Chi Yung; Chen, Guan Hua; Zheng, Xiao

    2013-12-14

    Basing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of non-orthogonal basis without the need of basis transformation. The overlap between the basis in the lead and the device region is treated properly by including it in the self-energy and it can be shown that this approach is equivalent to a lead-device orthogonalization. This scheme has been implemented at both TDDFT and density functional tight-binding level. Simulation results are presented to demonstrate our method and comparison with wide band limit approximation is made. Finally, the sparsity of the matrices and computational complexity of this method are analyzed.

  13. Semianalytical quantum model for graphene field-effect transistors

    SciTech Connect (OSTI)

    Pugnaghi, Claudio; Grassi, Roberto Gnudi, Antonio; Di Lecce, Valerio; Gnani, Elena; Reggiani, Susanna; Baccarani, Giorgio

    2014-09-21

    We develop a semianalytical model for monolayer graphene field-effect transistors in the ballistic limit. Two types of devices are considered: in the first device, the source and drain regions are doped by charge transfer with Schottky contacts, while, in the second device, the source and drain regions are doped electrostatically by a back gate. The model captures two important effects that influence the operation of both devices: (i) the finite density of states in the source and drain regions, which limits the number of states available for transport and can be responsible for negative output differential resistance effects, and (ii) quantum tunneling across the potential steps at the source-channel and drain-channel interfaces. By comparison with a self-consistent non-equilibrium Green's function solver, we show that our model provides very accurate results for both types of devices, in the bias region of quasi-saturation as well as in that of negative differential resistance.

  14. Temperature dependence of Brillouin light scattering spectra of acoustic phonons in silicon

    SciTech Connect (OSTI)

    Olsson, Kevin S.; Klimovich, Nikita; An, Kyongmo; Sullivan, Sean; Weathers, Annie; Shi, Li E-mail: elaineli@physics.utexas.edu; Li, Xiaoqin E-mail: elaineli@physics.utexas.edu

    2015-02-02

    Electrons, optical phonons, and acoustic phonons are often driven out of local equilibrium in electronic devices or during laser-material interaction processes. The need for a better understanding of such non-equilibrium transport processes has motivated the development of Raman spectroscopy as a local temperature sensor of optical phonons and intermediate frequency acoustic phonons, whereas Brillouin light scattering (BLS) has recently been explored as a temperature sensor of low-frequency acoustic phonons. Here, we report the measured BLS spectra of silicon at different temperatures. The origins of the observed temperature dependence of the BLS peak position, linewidth, and intensity are examined in order to evaluate their potential use as temperature sensors for acoustic phonons.

  15. Geometric universality of currents in an open network of interacting particles

    SciTech Connect (OSTI)

    Sinitsyn, Nikolai A; Chernyak, Vladimir Y; Chertkov, Michael

    2010-01-01

    We discuss a non-equilibrium statistical system on a graph or network. Identical particles are injected, interact with each other, traverse, and leave the graph in a stochastic manner described in terms of Poisson rates, possibly dependent on time and instantaneous occupation numbers at the nodes of the graph. We show that under the assumption of the relative rates constancy, the system demonstrates a profound statistical symmetry, resulting in geometric universality of the particle currents statistics. The phenomenon applies broadly to many man-made and natural open stochastic systems, such as queuing of packages over internet, transport of electrons and quasi-particles in mesoscopic systems, and chains of reactions in bio-chemical networks. We illustrate the utility of the general approach using two enabling examples from the two latter disciplines.

  16. On the physical processes ruling an atmospheric pressure air glow discharge operating in an intermediate current regime

    SciTech Connect (OSTI)

    Prevosto, L. Mancinelli, B.; Chamorro, J. C.; Cejas, E.; Kelly, H.

    2015-02-15

    Low-frequency (100 Hz), intermediate-current (50 to 200 mA) glow discharges were experimentally investigated in atmospheric pressure air between blunt copper electrodes. Voltage–current characteristics and images of the discharge for different inter-electrode distances are reported. A cathode-fall voltage close to 360 V and a current density at the cathode surface of about 11 A/cm{sup 2}, both independent of the discharge current, were found. The visible emissive structure of the discharge resembles to that of a typical low-pressure glow, thus suggesting a glow-like electric field distribution in the discharge. A kinetic model for the discharge ionization processes is also presented with the aim of identifying the main physical processes ruling the discharge behavior. The numerical results indicate the presence of a non-equilibrium plasma with rather high gas temperature (above 4000 K) leading to the production of components such as NO, O, and N which are usually absent in low-current glows. Hence, the ionization by electron-impact is replaced by associative ionization, which is independent of the reduced electric field. This leads to a negative current-voltage characteristic curve, in spite of the glow-like features of the discharge. On the other hand, several estimations show that the discharge seems to be stabilized by heat conduction; being thermally stable due to its reduced size. All the quoted results indicate that although this discharge regime might be considered to be close to an arc, it is still a glow discharge as demonstrated by its overall properties, supported also by the presence of thermal non-equilibrium.

  17. Oxygen Transport Ceramic Membranes

    SciTech Connect (OSTI)

    S. Bandopadhyay; N. Nagabhushana; X.-D Zhou; Q. Cai; J. Yang; W.B. Yelon; W.J. James; H.U. Anderson; Alan Jacobson; C.A. Mims

    2004-05-01

    The present quarterly report describes some of the investigations on the structural properties of dense OTM bars provided by Praxair and studies on newer composition of Ti doped LSF. In this report, in situ neutron diffraction was used to characterize the chemical and structural properties of La{sub 0.2}Sr{sub 0.8}Fe{sub 0.55}Ti{sub 0.45}O{sub 3-{delta}} (here after as L2SF55T) specimen, which was subject to measurements of neutron diffraction from room temperature to 900 C. It was found that space group of R3c yielded a better refinement than a cubic structure of Pm3m. Oxygen occupancy was nearly 3 in the region from room temperature to 700 C, above which the occupancy decreased due to oxygen loss. Dense OTM bars provided by Praxair were loaded to fracture at varying stress rates. Studies were done at room temperature in air and at 1000 C in a specified environment to evaluate slow crack growth behavior. The X-Ray data and fracture mechanisms points to non-equilibrium decomposition of the LSFCO OTM membrane. The non-equilibrium conditions could probably be due to the nature of the applied stress field (stressing rates) and leads to transition in crystal structures and increased kinetics of decomposition. The formations of a Brownmillerite or Sr2Fe2O5 type structures, which are orthorhombic are attributed to the ordering of oxygen vacancies. The cubic to orthorhombic transitions leads to 2.6% increase in strains and thus residual stresses generated could influence the fracture behavior of the OTM membrane. Continued investigations on the thermodynamic properties (stability and phase-separation behavior) and total conductivity of prototype membrane materials were carried out. The data are needed together with the kinetic information to develop a complete model for the membrane transport. Previously characterization, stoichiometry and conductivity measurements for samples of La{sub 0.2}Sr{sub 0.8}Fe{sub 0.55}Ti{sub 0.45}O{sub 3-{delta}} were reported. In this report

  18. Tritium and neutron measurements from deuterated Pd-Si

    SciTech Connect (OSTI)

    Claytor, T.N.; Tuggle, D.G.; Menlove, H.O.; Seeger, P.A.; Doty, W.R.; Rohwer, R.K. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States))

    1991-05-10

    Evidence has been found for tritium and neutron production in palladium and silicon stacks when pulsed with a high electric current. These palladium-silicon stacks consist of alternating layers of pressed palladium and silicon powder. A pulsed high electric current is thought to promote non-equilibrium conditions important for tritium and neutron production. More than 2000 hours of neutron counting time has been accumulated in a underground, low background, environment with high efficiency counters (21%). Neutron emission has occurred as infrequent bursts or as low level emission lasting for up to 20 hours. In eight of 30 cells, excess tritium greater than 3 sigma has been observed. In each of these measurements, with the powder system, the ratio of tritium detected to total integrated total neutrons inferred has been anomalously high. Recent cells have shown reproducible tritium generation at a level of about 0.5 nCi/hr. Several hydrogen and air control cells have been run with no anomalous excess tritium or neutron emission above background. A singificant amount of the total palladium inventory (18%) has been checked for tritium contamination by three independent means.

  19. Tritium and neutron measurements from deuterated Pd-Si

    SciTech Connect (OSTI)

    Claytor, T.N.; Tuggle, D.G.; Menlove, H.O.; Seeger, P.A.; Doty, W.R.; Rohwer, R.K.

    1990-01-01

    Evidence has been found for tritium and neutron production in palladium and silicon stacks when pulsed with a high electric current. These palladium-silicon stacks consist of alternating layers of pressed palladium and silicon powder. A pulsed high electric current is thought to promote non equilibrium conditions important for tritium and neutron production. More than 2000 hours of neutron counting time has been accumulated in a underground, low background, environment with high efficiency counters (21%). Neutron emission has occurred as infrequent burst or as low level emission lasting for up to 20 hours. In eight of 30 cells, excess tritium greater than 3 sigma has been observed. In each of these measurements, with the powder system, the ratio of tritium detected to total integrated total neutrons inferred has been anomalously high. Recent cells have shown reproducible tritium generation at a level of about 0.5 nCi/hr. Several hydrogen and air control cells have been run with no anomalous excess tritium or neutron emission above background. A significant amount of the total palladium inventory (18%) has been checked for tritium contamination by three independent means. 12 refs., 6 figs., 2 tabs.

  20. DIRECT IMAGING DETECTION OF METHANE IN THE ATMOSPHERE OF GJ 504 b

    SciTech Connect (OSTI)

    Janson, Markus; Brandt, Timothy D.; Kuzuhara, Masayuki; Spiegel, David S.; Thalmann, Christian; Currie, Thayne; Bonnefoy, Mickal; Zimmerman, Neil; Schlieder, Joshua; Brandner, Wolfgang; Feldt, Markus; Sorahana, Satoko; Kotani, Takayuki; Hashimoto, Jun; Kusakabe, Nobuhiko; Kudo, Tomoyuki; Egner, Sebastian; Abe, Lyu; Carson, Joseph C.; Goto, Miwa; and others

    2013-11-20

    Most exoplanets detected by direct imaging thus far have been characterized by relatively hot (?1000K) and cloudy atmospheres. A surprising feature in some of their atmospheres has been a distinct lack of methane, possibly implying non-equilibrium chemistry. Recently, we reported the discovery of a planetary companion to the Sun-like star GJ 504 using Subaru/HiCIAO within the Strategic Exploration of Exoplanets and Disks with Subaru survey. The planet is substantially colder (<600K) than previously imaged planets, and has indications of fewer clouds, which implies that it represents a new class of planetary atmospheres with expected similarities to late T-type brown dwarfs in the same temperature range. If so, one might also expect the presence of significant methane absorption, which is characteristic of such objects. Here, we report the detection of deep methane absorption in the atmosphere of GJ 504 b, using the Spectral Differential Imaging mode of HiCIAO to distinguish the absorption features around 1.6 ?m. We also report updated JHK photometry based on new K {sub s}-band data and a re-analysis of the existing data. The results support the notion that GJ 504 b has atmospheric properties distinct from other imaged exoplanets, and will become a useful reference object for future planets in the same temperature range.

  1. Thermally induced flow oscillation in vertical two-phase natural circulation loop

    SciTech Connect (OSTI)

    Lee, Sang Yong; Ishii, Mamoru

    1988-01-01

    In order to study the two-phase natural circulation during a small break loss of coolant accident in LWR, simulation experiments have been performed using Freon-113 boiling and condensation loop. In quasi-steady state, the flow became relatively stabilized and certain regular patterns of flow oscillations were detected with ranges of periods in 8-/approximately/35 seconds and 2.5-/approximately/4 minutes. In order to find out the nature of these oscillations, one-dimensional field equations for the single-phase (liquid) and two-phase region were set up, and these field equations were integrated along the loop. The homogeneous flow model was used for the two-phase region. Then the characteristic equation was derived using perturbation method. Thermal non-equilibrium and compressibility of each phase were not considered in the present analysis. The characteristic equation derived can be used to obtain the stability criteria. A simplified approach showed that the short-period oscillation were the manometer oscillation. The longer period oscillations were the density wave oscillation which had the period of oscillations close to the residence time of a fluid around the loop.

  2. Shock wave produced by hadron-quark phase transition in neutron star

    SciTech Connect (OSTI)

    Gustavo de Almeida, Luis; Duarte, Sérgio José Barbosa; Rodrigues, Hilário

    2015-12-17

    In this work we present a schematic description of the detonation wave in hadronic matter inside a neutron star core. We have used a simplified two shells model where the inner shell medium is initially composed of a small lump of strange quark matter surrounded by a large outer shell composed of hadronic matter. We have utilized an equation of state (EOS) based on Relativistic Mean Field Theory with the parameter set NL3 to describe the nuclear and subnuclear phases. We use the MIT bag model to describe the strange quark matter. The hadron-quark phase transition actually induces highly non equilibrium modes, which may become a detonation process (faster) or a burning process (slower). The main purpose of the work is to study the formation of a remnant quark star and the possibility of mass ejection caused by the hadron-quark phase transition. We have found that the total amount of ejected mass is dependant of the bag constant utilized in the strange matter description.

  3. Negative differential resistance devices by using N-doped graphene nanoribbons

    SciTech Connect (OSTI)

    Huang, Jing E-mail: liqun@ustc.edu.cn; Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 ; Wang, Weiyi; Li, Qunxiang E-mail: liqun@ustc.edu.cn; Yang, Jinlong; Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026

    2014-04-28

    Recently, extensive efforts have been devoted to the investigations of negative differential resistance (NDR) behavior in graphene. Here, by performing fully self-consistent density functional theory calculations combined with non-equilibrium Green's function technique, we investigate the transport properties of three molecules from conjugated molecule, one-dimension alkane chain, and single molecule magnet, which are sandwiched between two N-doped zigzag and armchair graphene nanoribbons (GNRs). We observe robust NDR effect in all examined molecular junctions including benzene, alkane, and planar four-coordinated Fe complex. Through the analyses of the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of N-doped GNRs and the bias-dependent effective coupling between the discrete frontier molecular orbitals and the subbands of N-doped GNRs are responsible for the observed NDR phenomenon. These theoretical findings imply that N-doped GNRs hold great potential for building NDR devices based on various molecules.

  4. The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

    SciTech Connect (OSTI)

    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.

  5. Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area, and point defects: An ab initio study

    SciTech Connect (OSTI)

    Ma, Bo; Wen, Yanwei E-mail: bshan@mail.hust.edu.cn; Gong, Cheng; Cho, Kyeongjae; Chen, Rong; Shan, Bin E-mail: bshan@mail.hust.edu.cn

    2014-05-14

    A systematic first-principles non-equilibrium Green's function study is conducted on the contact resistance between a series of metals (Au, Ag, Pt, Cu, Ni, and Pd) and graphene in the side contact geometry. Different factors such as the termination of the graphene edge, contact area, and point defect in contacted graphene are investigated. Notable differences are observed in structural configurations and electronic transport characteristics of these metal-graphene contacts, depending on the metal species and aforementioned influencing factors. It is found that the enhanced chemical reactivity of the graphene due to dangling bonds from either the unsaturated graphene edge or point defects strengthens the metal-graphene bonding, leading to a considerable contact resistance reduction for weakly interacting metals Au and Ag. For stronger interacting metals Pt and Cu, a slightly reduced contact resistance is found due to such influencing factors. However, the wetting metals Ni and Pd most strongly hybridize with graphene, exhibiting negligible dependence on the above influencing factors. This study provides guidance for the optimization of metal-graphene contacts at an atomic scale.

  6. Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Aidhy, Dilpuneet S.; Sachan, Ritesh; Zarkadoula, Eva; Pakarinen, Olli; Chisholm, Matthew F.; Zhang, Yanwen; Weber, William J.

    2015-11-10

    The structure and ion-conducting properties of the defect-fluorite ring structure formed around amorphous ion-tracks by swift heavy ion irradiation of Gd2Ti2O7 pyrochlore are investigated. High angle annular dark field imaging complemented with ion-track molecular dynamics simulations show that the atoms in the ring structure are disordered, and have relatively larger cation-cation interspacing than in the bulk pyrochlore, illustrating the presence of tensile strain in the ring region. Density functional theory calculations show that the non-equilibrium defect-fluorite structure can be stabilized by tensile strain. The pyrochlore to defect-fluorite structure transformation in the ring region is predicted to be induced by recrystallizationmore » during a melt-quench process and stabilized by tensile strain. Static pair-potential calculations show that planar tensile strain lowers oxygen vacancy migration barriers in pyrochlores, in agreement with recent studies on fluorite and perovskite materials. Lastly, in view of these results, it is suggested that strain engineering could be simultaneously used to stabilize the defect-fluorite structure and gain control over its high ion-conducting properties.« less

  7. Elucidation of reactive wavepackets by two-dimensional resonance Raman spectroscopy

    SciTech Connect (OSTI)

    Guo, Zhenkun; Molesky, Brian P.; Cheshire, Thomas P.; Moran, Andrew M.

    2015-09-28

    Traditional second-order kinetic theories fail to describe sub-picosecond photochemical reactions when solvation and vibrational dephasing undermine the assumption of equilibrium initial conditions. Four-wave mixing spectroscopies may reveal insights into such non-equilibrium processes but are limited by the single “population time” available in these types of experiments. Here, we use two-dimensional resonance Raman (2DRR) spectroscopy to expose correlations between coherent nuclear motions of the reactant and product in the photodissociation reaction of triiodide. It is shown that the transition of a nuclear wavepacket from the reactant (triiodide) to product (diiodide) states gives rise to a unique pattern of 2DRR resonances. Peaks associated with this coherent reaction mechanism are readily assigned, because they are isolated in particular quadrants of the 2DRR spectrum. A theoretical model in which the chemical reaction is treated as a vibronic coherence transfer transition from triiodide to diiodide reproduces the patterns of 2DRR resonances detected in experiments. These signal components reveal correlation between the nonequilibrium geometry of triiodide and the vibrational coherence frequency of diiodide. The 2DRR signatures of coherent reaction mechanisms established in this work may generalize to studies of ultrafast energy and charge transfer processes.

  8. N-type doping of Ge by As implantation and excimer laser annealing

    SciTech Connect (OSTI)

    Milazzo, R.; Napolitani, E. De Salvador, D.; Mastromatteo, M.; Carnera, A.; Impellizzeri, G.; Boninelli, S.; Priolo, F.; Privitera, V.; Fisicaro, G.; Italia, M.; La Magna, A.; Cuscunà, M.; Fortunato, G.

    2014-02-07

    The diffusion and activation of arsenic implanted into germanium at 40 keV with maximum concentrations below and above the solid solubility (8 × 10{sup 19} cm{sup −3}) have been studied, both experimentally and theoretically, after excimer laser annealing (λ = 308 nm) in the melting regime with different laser energy densities and single or multiple pulses. Arsenic is observed to diffuse similarly for different fluences with no out-diffusion and no formation of pile-up at the maximum melt depth. The diffusion profiles have been satisfactorily simulated by assuming two diffusivity states of As in the molten Ge and a non-equilibrium segregation at the maximum melt depth. The electrical activation is partial and decreases with increasing the chemical concentration with a saturation of the active concentration at 1 × 10{sup 20} cm{sup −3}, which represents a new record for the As-doped Ge system.

  9. Atomistic to continuum modeling of solidification microstructures

    SciTech Connect (OSTI)

    Karma, Alain; Tourret, Damien

    2015-09-26

    We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked to experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.

  10. Study on electrical characteristics of barrier-free atmospheric air diffuse discharge generated by nanosecond pulses and long wire electrodes

    SciTech Connect (OSTI)

    Li, Lee Liu, Yun-Long; Teng, Yun; Liu, Lun; Pan, Yuan

    2014-07-15

    In room-temperature atmospheric air, the large-scale diffuse plasmas can be generated via high-voltage nanosecond pulses with short rise-time and wire electrodes. Diffuse discharge with the wire electrode length up to 110.0?cm and the discharge spacing of several centimeters has been investigated in this paper. Electrical characteristics of diffuse discharge have been analyzed by their optical photographs and measuring of the voltage and current waveforms. Experimental results show the electrode spacing, and the length of wire electrodes can influence the intensity and mode transition of diffuse discharge. The characteristic of current waveforms is that there are several current oscillation peaks at the time of applied pulsed voltage peak, and at the tail of applied pulse, the conduction current component will compensate the displacement one so that the measured current is unidirectional in diffuse discharge mode. The transition from diffuse discharge to arc discharge is always with the increasing of conduction current density. As for nanosecond pulses with long tail, the long wire electrodes are help for generating non-equilibrium diffuse plasmas.

  11. Plasma and Ion Assistance in Physical Vapor Deposition: AHistorical Perspective

    SciTech Connect (OSTI)

    Anders, Andre

    2007-02-28

    Deposition of films using plasma or plasma-assist can betraced back surprisingly far, namely to the 18th century for arcs and tothe 19th century for sputtering. However, only since the 1960s thecoatings community considered other processes than evaporation for largescale commercial use. Ion Plating was perhaps the first importantprocess, introducing vapor ionization and substrate bias to generate abeam of ions arriving on the surface of the growing film. Ratherindependently, cathodic arc deposition was established as an energeticcondensation process, first in the former Soviet Union in the 1970s, andin the 1980s in the Western Hemisphere. About a dozen various ion-basedcoating technologies evolved in the last decades, all characterized byspecific plasma or ion generation processes. Gridded and gridless ionsources were taken from space propulsion and applied to thin filmdeposition. Modeling and simulation have helped to make plasma and ionseffects to be reasonably well understood. Yet--due to the complex, oftennon-linear and non-equilibrium nature of plasma and surfaceinteractions--there is still a place for the experience plasma"sourcerer."

  12. Relativistic heavy ion research. [Dept. of Physics and Astronomy, Wayne State Univ. , Detroit, Michigan

    SciTech Connect (OSTI)

    Not Available

    1992-01-01

    Experimental work is reported on the following topics: transverse energy production in 10.7-GeV/c/u Au on Au collisions; first results on delta ray production and charged particle multiplicities with the Au beam at 10.7 GeV/c/A; preliminary studies on the feasibility of flow measurement with the E814 participant calorimeter; preliminary results from the E877 telescope; and low-p[sub t] baryon distribution in Si+Al, Pb collisions at the AGS. Then the status of the Hadronic Calorimeter project of AGS Experiment E864 (ECOS--Exotic Composite Object Spectrometer) is reviewed. Next, the same is done for work of the STAR RHIC collaboration (Silicon Vertex Tracker (SVT) project evolution and development in FY92, SVT software results from 1992, SVT instrumentation, FY93 SVT pion test beam). The instrumentation section deals with the design and installation of a target rapidity telescope for BNL experiment 814/877 and a repair scheme for the E814/E877 participant calorimeter. Finally, the theory part addresses bosonic kinetics: thermalization of mesons and the pion p[sub perpendicular] spectrum in ultrarelativistic heavy-ion collisions and non-equilibrium properties of hadronic mixtures.

  13. Relativistic heavy ion research. Annual report, October 1, 1991--September 30, 1992

    SciTech Connect (OSTI)

    Not Available

    1992-12-31

    Experimental work is reported on the following topics: transverse energy production in 10.7-GeV/c/u Au on Au collisions; first results on delta ray production and charged particle multiplicities with the Au beam at 10.7 GeV/c/A; preliminary studies on the feasibility of flow measurement with the E814 participant calorimeter; preliminary results from the E877 telescope; and low-p{sub t} baryon distribution in Si+Al, Pb collisions at the AGS. Then the status of the Hadronic Calorimeter project of AGS Experiment E864 (ECOS--Exotic Composite Object Spectrometer) is reviewed. Next, the same is done for work of the STAR RHIC collaboration (Silicon Vertex Tracker (SVT) project evolution and development in FY92, SVT software results from 1992, SVT instrumentation, FY93 SVT pion test beam). The instrumentation section deals with the design and installation of a target rapidity telescope for BNL experiment 814/877 and a repair scheme for the E814/E877 participant calorimeter. Finally, the theory part addresses bosonic kinetics: thermalization of mesons and the pion p{sub perpendicular} spectrum in ultrarelativistic heavy-ion collisions and non-equilibrium properties of hadronic mixtures.

  14. Local composition and carrier concentration in Pb0.7Ge0.3Te and Pb0.5Ge0.5Te alloys from 125Te NMR and microscopy

    SciTech Connect (OSTI)

    Levin, E M; Kramer, M J; Schmidt-Rohr, K

    2014-11-01

    Pb0.7Ge0.3Te and Pb0.5Ge0.5Te alloys, (i) quenched from 923 K or (ii) quenched and annealed at 573 K for 2 h, have been studied by 125Te NMR, X-ray diffraction, electron and optical microscopy, as well as energy dispersive spectroscopy. Depending on the composition and thermal treatment history, 125Te NMR spectra exhibit different resonance frequencies and spin-lattice relaxation times, which can be assigned to different phases in the alloy. Quenched and annealed Pb0.7Ge0.3Te alloys can be considered as solid solutions but are shown by NMR to have components with various carrier concentrations. Quenched and annealed Pb0.5Ge0.5Te alloys contain GeTe- and PbTe-based phases with different compositions and charge carrier concentrations. Based on the analysis of non-exponential 125Te NMR spin-lattice relaxation, the fractions and carrier concentrations of the various phases have been estimated. Our data show that alloying of PbTe with Ge results in the formation of chemically and electronically inhomogeneous systems. 125Te NMR can be used as an efficient probe to detect the local composition in equilibrium as well as non-equilibrium states, and to determine the local carrier concentrations in complex multiphase tellurides.

  15. Modelling the thermal conductivity of (UxTh1-x)O2 and (UxPu1-x)O2

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Cooper, M. W. D.; Middleburgh, S. C.; Grimes, R. W.

    2015-07-15

    The degradation of thermal conductivity due to the non-uniform cation lattice of (UxTh1-x)O2 and (UxPu1-x)O2 solid solutions has been investigated by molecular dynamics, using the non-equilibrium method, from 300 to 2000 K. Degradation of thermal conductivity is predicted in (UxTh1-x)O2 and (UxPu1-x)O2 as compositions deviate from the pure end members: UO2, PuO2 and ThO2. The reduction in thermal conductivity is most apparent at low temperatures where phonon-defect scattering dominates over phonon-phonon interactions. The effect is greater for (UxTh1-x)O2 than UxPu1-x)O2 due to the greater mismatch in cation size. Parameters for an analytical expressions have been developed that describe the predictedmore » thermal conductivities over the full temperature and compositional ranges. Finally, these expressions may be used in higher level fuel performance codes.« less

  16. Heavy-ion irradiation induced diamond formation in carbonaceous materials.

    SciTech Connect (OSTI)

    Daulton, T. L.

    1999-01-08

    The basic mechanisms of metastable phase formation produced under highly non-equilibrium thermodynamic conditions within high-energy particle tracks are investigated. In particular, the possible formation of diamond by heavy-ion irradiation of graphite at ambient temperature is examined. This work was motivated, in part, by earlier studies which discovered nanometer-grain polycrystalline diamond aggregates of submicron-size in uranium-rich carbonaceous mineral assemblages of Precambrian age. It was proposed that the radioactive decay of uranium formed diamond in the fission particle tracks produced in the carbonaceous minerals. To test the hypothesis that nanodiamonds can form by ion irradiation, fine-grain polycrystalline graphite sheets were irradiated with 400 MeV Kr ions. The ion irradiated graphite (and unirradiated graphite control) were then subjected to acid dissolution treatments to remove the graphite and isolate any diamonds that were produced. The acid residues were then characterized by analytical and high-resolution transmission electron microscopy. The acid residues of the ion-irradiated graphite were found to contain ppm concentrations of nanodiamonds, suggesting that ion irradiation of bulk graphite at ambient temperature can produce diamond.

  17. Heteromorphism and crystallization paths of katungites, Navajo volcanic field, Arizona, USA

    SciTech Connect (OSTI)

    Laughlin, A.W.; Charles, R.W.; Aldrich, M.J. Jr.

    1986-01-01

    A swarm of thin, isochemical but heteromorphic dikes crops out in the valley of Hasbidito Creek in NE Arizona. The swarm is part of the dominantly potassic, mid-Tertiary Navajo volcanic field of the Colorado Plateau. Whole-rock chemical analyses of five samples from four of the dikes indicate that they are chemically identical to the katungites of Uganda. These dikes show the characteristic seriate-porphyritic texture of lamprophyres. Samples of an olivine-melilitite dike from the same swarm lack this texture and the chemical analysis, while similar to those of the other dikes, shows effects from the incorporation of xenocrystic olivine. Over 20 mineral phases have been identified in the Arizona samples and as many as 18 phases may occur in a single sample. The major phases are phlogopite, olivine, perovskite, opaque oxides, +- melilite and +- clinopyroxene. Based upon the modal mineralogies and textures of ten dike samples, we recognize five general non-equilibrium assemblages. Comparison of these assemblages with recent experimental results shows that they represent various combinations of complete and incomplete reactions. Reaction relations were determined by entering melt and phase compositions into the computer program GENMIX to obtain balanced reactions. By combining petrographic observations with mineral chemical data, balanced reactions from GENMIX, and the recently determined phase diagrams we are able to trace crystallization paths for the katungite magma.

  18. Key issues of ultraviolet radiation of OH at high altitudes

    SciTech Connect (OSTI)

    Zhang, Yuhuai; Wan, Tian; Jiang, Jianzheng; Fan, Jing

    2014-12-09

    Ultraviolet (UV) emissions radiated by hydroxyl (OH) is one of the fundamental elements in the prediction of radiation signature of high-altitude and high-speed vehicle. In this work, the OH A{sup 2}?{sup +}?X{sup 2}? ultraviolet emission band behind the bow shock is computed under the experimental condition of the second bow-shock ultraviolet flight (BSUV-2). Four related key issues are discussed, namely, the source of hydrogen element in the high-altitude atmosphere, the formation mechanism of OH species, efficient computational algorithm of trace species in rarefied flows, and accurate calculation of OH emission spectra. Firstly, by analyzing the typical atmospheric model, the vertical distributions of the number densities of different species containing hydrogen element are given. According to the different dominating species containing hydrogen element, the atmosphere is divided into three zones, and the formation mechanism of OH species is analyzed in the different zones. The direct simulation Monte Carlo (DSMC) method and the Navier-Stokes equations are employed to compute the number densities of the different OH electronically and vibrationally excited states. Different to the previous work, the trace species separation (TSS) algorithm is applied twice in order to accurately calculate the densities of OH species and its excited states. Using a non-equilibrium radiation model, the OH ultraviolet emission spectra and intensity at different altitudes are computed, and good agreement is obtained with the flight measured data.

  19. Atomistic to continuum modeling of solidification microstructures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Karma, Alain; Tourret, Damien

    2015-09-26

    We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked tomore » experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.« less

  20. Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2

    SciTech Connect (OSTI)

    Gleason, A. E.; Bolme, C. A.; Lee, H. J.; Nagler, B.; Galtier, E.; Milathianaki, D.; Hawreliak, J.; Kraus, R. G.; Eggert, J. H.; Fratanduono, D. E.; Collins, G. W.; Sandberg, R.; Yang, W.; Mao, W. L.

    2015-09-04

    Pressure- and temperature-induced phase transitions have been studied for more than a century but very little is known about the non-equilibrium processes by which the atoms rearrange. Shock compression generates a nearly instantaneous propagating high-pressure/temperature condition while in situ X-ray diffraction (XRD) probes the time-dependent atomic arrangement. Here we present in situ pump–probe XRD measurements on shock-compressed fused silica, revealing an amorphous to crystalline high-pressure stishovite phase transition. Using the size broadening of the diffraction peaks, the growth of nanocrystalline stishovite grains is resolved on the nanosecond timescale just after shock compression. At applied pressures above 18 GPa the nuclueation of stishovite appears to be kinetically limited to 1.4±0.4 ns. The functional form of this grain growth suggests homogeneous nucleation and attachment as the growth mechanism. As a result, these are the first observations of crystalline grain growth in the shock front between low- and high-pressure states via XRD.

  1. Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Yanwen; Stocks, George Malcolm; Jin, Ke; Lu, Chenyang; Bei, Hongbin; Sales, Brian C.; Wang, Lumin; Béland, Laurent K.; Stoller, Roger E.; Samolyuk, German D.; et al

    2015-10-28

    A long-standing objective in materials research is to understand how energy is dissipated in both the electronic and atomic subsystems in irradiated materials, and how related non-equilibrium processes may affect defect dynamics and microstructure evolution. Here we show that alloy complexity in concentrated solid solution alloys having both an increasing number of principal elements and altered concentrations of specific elements can lead to substantial reduction in the electron mean free path and thermal conductivity, which has a significant impact on energy dissipation and consequentially on defect evolution during ion irradiation. Enhanced radiation resistance with increasing complexity from pure nickel tomore » binary and to more complex quaternary solid solutions is observed under ion irradiation up to an average damage level of 1 displacement per atom. Understanding how materials properties can be tailored by alloy complexity and their influence on defect dynamics may pave the way for new principles for the design of radiation tolerant structural alloys.« less

  2. Advances in electron kinetics and theory of gas discharges

    SciTech Connect (OSTI)

    Kolobov, Vladimir I.; The University of Alabama in Huntsville, Huntsville, Alabama 35899

    2013-10-15

    “Electrons, like people, are fertile and infertile: high-energy electrons are fertile and able to reproduce.”—Lev TsendinModern physics of gas discharges increasingly uses physical kinetics for analysis of non-equilibrium plasmas. The description of underlying physics at the kinetic level appears to be important for plasma applications in modern technologies. In this paper, we attempt to grasp the legacy of Professor Lev Tsendin, who advocated the use of the kinetic approach for understanding fundamental problems of gas discharges. We outline the fundamentals of electron kinetics in low-temperature plasmas, describe elements of the modern kinetic theory of gas discharges, and show examples of the theoretical approach to gas discharge problems used by Lev Tsendin. Important connections between electron kinetics in gas discharges and semiconductors are also discussed. Using several examples, we illustrate how Tsendin's ideas and methods are currently being developed for the implementation of next generation computational tools for adaptive kinetic-fluid simulations of gas discharges used in modern technologies.

  3. Preserving correlations between trajectories for efficient path sampling

    SciTech Connect (OSTI)

    Gingrich, Todd R.; Geissler, Phillip L.

    2015-06-21

    Importance sampling of trajectories has proved a uniquely successful strategy for exploring rare dynamical behaviors of complex systems in an unbiased way. Carrying out this sampling, however, requires an ability to propose changes to dynamical pathways that are substantial, yet sufficiently modest to obtain reasonable acceptance rates. Satisfying this requirement becomes very challenging in the case of long trajectories, due to the characteristic divergences of chaotic dynamics. Here, we examine schemes for addressing this problem, which engineer correlation between a trial trajectory and its reference path, for instance using artificial forces. Our analysis is facilitated by a modern perspective on Markov chain Monte Carlo sampling, inspired by non-equilibrium statistical mechanics, which clarifies the types of sampling strategies that can scale to long trajectories. Viewed in this light, the most promising such strategy guides a trial trajectory by manipulating the sequence of random numbers that advance its stochastic time evolution, as done in a handful of existing methods. In cases where this “noise guidance” synchronizes trajectories effectively, as the Glauber dynamics of a two-dimensional Ising model, we show that efficient path sampling can be achieved for even very long trajectories.

  4. Pulsed Corona Plasma Technology for Treating VOC Emissions from Pulp Mills

    SciTech Connect (OSTI)

    Fridman, Alexander A.; Gutsol, Alexander; Kennedy, Lawrence A.; Saveliev, Alexei V.; Korobtsev, Sergey V.; Shiryaevsky, Valery L.; Medvedev, Dmitry

    2004-07-28

    Under the DOE Office of Industrial Technologies Forest Products program various plasma technologies were evaluated under project FWP 49885 ''Experimental Assessment of Low-Temperature Plasma Technologies for Treating Volatile Organic Compound Emissions from Pulp Mills and Wood Products Plants''. The heterogeneous pulsed corona discharge was chosen as the best non-equilibrium plasma technology for control of the vent emissions from HVLC Brownstock Washers. The technology for removal of Volatile Organic Compounds (VOCs) from gas emissions with conditions typical of the exhausts of the paper industry by means of pulsed corona plasma techniques presented in this work. For the compounds of interest in this study (methanol, acetone, dimethyl sulfide and ? -pinene), high removal efficiencies were obtained with power levels competitive with the present technologies for the VOCs removal. Laboratory experiments were made using installation with the average power up to 20 W. Pilot plant prepared for on-site test has average plasma power up to 6.4 kW. The model of the Pilot Plant operation is presented.

  5. Turbulent equipartitions in two dimensional drift convection

    SciTech Connect (OSTI)

    Isichenko, M.B.; Yankov, V.V.

    1995-07-25

    Unlike the thermodynamic equipartition of energy in conservative systems, turbulent equipartitions (TEP) describe strongly non-equilibrium systems such as turbulent plasmas. In turbulent systems, energy is no longer a good invariant, but one can utilize the conservation of other quantities, such as adiabatic invariants, frozen-in magnetic flux, entropy, or combination thereof, in order to derive new, turbulent quasi-equilibria. These TEP equilibria assume various forms, but in general they sustain spatially inhomogeneous distributions of the usual thermodynamic quantities such as density or temperature. This mechanism explains the effects of particle and energy pinch in tokamaks. The analysis of the relaxed states caused by turbulent mixing is based on the existence of Lagrangian invariants (quantities constant along fluid-particle or other orbits). A turbulent equipartition corresponds to the spatially uniform distribution of relevant Lagrangian invariants. The existence of such turbulent equilibria is demonstrated in the simple model of two dimensional electrostatically turbulent plasma in an inhomogeneous magnetic field. The turbulence is prescribed, and the turbulent transport is assumed to be much stronger than the classical collisional transport. The simplicity of the model makes it possible to derive the equations describing the relaxation to the TEP state in several limits.

  6. Metal-poor dwarf galaxies in the SIGRID galaxy sample. II. The electron temperature-abundance calibration and the parameters that affect it

    SciTech Connect (OSTI)

    Nicholls, David C.; Dopita, Michael A.; Sutherland, Ralph S.; Jerjen, Helmut; Kewley, Lisa J.

    2014-07-20

    In this paper, we use the Mappings photoionization code to explore the physical parameters that impact on the measurement of electron temperature and abundance in H II regions. In our previous paper, we presented observations and measurements of physical properties from the spectra of 17 H II regions in 14 isolated dwarf irregular galaxies from the SIGRID sample. Here, we analyze these observations further, together with three additional published data sets. We explore the effects of optical thickness, electron density, ionization parameter, ionization source, and non-equilibrium effects on the relation between electron temperature and metallicity. We present a standard model that fits the observed data remarkably well at metallicities between one-tenth and 1 solar. We investigate the effects of optically thin H II regions, and show that they can have a considerable effect on the measured electron temperature, and that there is evidence that some of the observed objects are optically thin. We look at the role of the ionization parameter and find that lower ionization parameter values give better fits at higher oxygen abundance. We show that higher pressures combined with low optical depth, and also κ electron energy distributions at low κ values, can generate the apparent high electron temperatures in low-metallicity H II regions, and that the former provides the better fit to observations. We examine the effects of these parameters on the strong line diagnostic methods. We extend this to three-dimensional diagnostic grids to confirm how well the observations are described by the grids.

  7. The Influence of Neutron Irradiation in FFTF on the Microstructural and Microchemical Development of Mo-41Re at 470-730ºC

    SciTech Connect (OSTI)

    Edwards, Danny J.; Garner, Francis A.; Gelles, David S.

    2008-04-30

    Specimens of Mo-41 wt% Re irradiated in the Fast Flux Test Facility (FFTF) experience significant and non-monotonic changes in density that arise first from radiation-induced segregation, leading to non-equilibrium phase separation, and second by progressive transmutation of Re to Os. As a consequence the density of Mo-41Re initially decreases and then increases thereafter. Beginning as a single-phase solid solution of Re and Mo, irradiation of Mo-41 wt% Re over a range of temperatures (470-730ºC) to 28-96 dpa produces a high density of thin platelets of a hexagonal close-packed phase identified as a solid solution of Re, Os and possibly a small amount of Mo. These hcp precipitates are thought to form in the alloy matrix as a consequence of strong radiation-induced segregation to Frank loops. Grain boundaries also segregate Re to form the hcp phase, but the precipitates are much bigger and more equiaxed in shape. Although not formed at lower dose, continued irradiation at 730º C leads to the co-formation of late-forming Chi–phase, an equilibrium phase that then competes with the preexisting hcp phase for rhenium.

  8. Plasma-Assisted Coevaporation of S and Se for Wide Band Gap Chalcopyrite Photovoltaics: Phase I Annual Report; December 2001-December 2002

    SciTech Connect (OSTI)

    Repins, I.; Wolden, C.

    2003-01-01

    In this work, ITN Energy Systems (ITN) and lower-tier subcontractor Colorado School of Mines (CSM) explore the replacement of the molecular chalcogen precursors during deposition (e.g., Se2 or H2Se) with more reactive chalcogen monomers or radicals (e.g., Se). Molecular species will be converted to atomic species in a low-pressure inductively coupled plasma. The non-equilibrium environment created by the plasma will allow control over the S/Se ratio in these films. Tasks of the proposed program center on developing and validating monoatomic chalcogen chemistry, tuning of low-pressure monomer chalcogen sources, and evaluating plasma-assisted coevaporation (PACE) for CIGS coevaporation. Likely advantages of deposition by plasma-enhanced coevaporation include: (a)provides potential for lower deposition temperature and/or for better film quality at higher deposition temperature; (b) provide potential for decreased deposition times; (c) provides high material utilization efficiency ({approx}90%) that results in less deposition on other parts of the reactor, leading to lower clean-up and maintenance costs, as well as longer equipment lifetime; (d) high material utilization efficiency also reduces the total operating pressure, which is beneficial for the design and control of metal coevaporation (advantages include minimal metal-vapor beam spread and lower source operating temperatures); (e) enables deposition of wide-bandgap copper indium gallium sulfur-selenide (CIGSS) films with controlled stoichiometry.

  9. Plasma-produced phase-pure cuprous oxide nanowires for methane gas sensing

    SciTech Connect (OSTI)

    Cheng, Qijin Zhang, Fengyan; Yan, Wei; Randeniya, Lakshman; Ostrikov, Kostya

    2014-03-28

    Phase-selective synthesis of copper oxide nanowires is warranted by several applications, yet it remains challenging because of the narrow windows of the suitable temperature and precursor gas composition in thermal processes. Here, we report on the room-temperature synthesis of small-diameter, large-area, uniform, and phase-pure Cu{sub 2}O nanowires by exposing copper films to a custom-designed low-pressure, thermally non-equilibrium, high-density (typically, the electron number density is in the range of 10{sup 11}10{sup 13}?cm{sup ?3}) inductively coupled plasmas. The mechanism of the plasma-enabled phase selectivity is proposed. The gas sensors based on the synthesized Cu{sub 2}O nanowires feature fast response and recovery for the low-temperature (?140?C) detection of methane gas in comparison with polycrystalline Cu{sub 2}O thin film-based gas sensors. Specifically, at a methane concentration of 4%, the response and the recovery times of the Cu{sub 2}O nanowire-based gas sensors are 125 and 147?s, respectively. The Cu{sub 2}O nanowire-based gas sensors have a potential for applications in the environmental monitoring, chemical industry, mining industry, and several other emerging areas.

  10. Interpretation of thermoreflectance measurements with a two-temperature model including non-surface heat deposition

    SciTech Connect (OSTI)

    Regner, K. T.; Wei, L. C.; Malen, J. A.

    2015-12-21

    We develop a solution to the two-temperature diffusion equation in axisymmetric cylindrical coordinates to model heat transport in thermoreflectance experiments. Our solution builds upon prior solutions that account for two-channel diffusion in each layer of an N-layered geometry, but adds the ability to deposit heat at any location within each layer. We use this solution to account for non-surface heating in the transducer layer of thermoreflectance experiments that challenge the timescales of electron-phonon coupling. A sensitivity analysis is performed to identify important parameters in the solution and to establish a guideline for when to use the two-temperature model to interpret thermoreflectance data. We then fit broadband frequency domain thermoreflectance (BB-FDTR) measurements of SiO{sub 2} and platinum at a temperature of 300 K with our two-temperature solution to parameterize the gold/chromium transducer layer. We then refit BB-FDTR measurements of silicon and find that accounting for non-equilibrium between electrons and phonons in the gold layer does lessen the previously observed heating frequency dependence reported in Regner et al. [Nat. Commun. 4, 1640 (2013)] but does not completely eliminate it. We perform BB-FDTR experiments on silicon with an aluminum transducer and find limited heating frequency dependence, in agreement with time domain thermoreflectance results. We hypothesize that the discrepancy between thermoreflectance measurements with different transducers results in part from spectrally dependent phonon transmission at the transducer/silicon interface.

  11. The role of the uncertainty in code development

    SciTech Connect (OSTI)

    Barre, F.

    1997-07-01

    From a general point of view, all the results of a calculation should be given with their uncertainty. It is of most importance in nuclear safety where sizing of the safety systems, therefore protection of the population and the environment essentially depends on the calculation results. Until these last years, the safety analysis was performed with conservative tools. Two types of critics can be made. Firstly, conservative margins can be too large and it may be possible to reduce the cost of the plant or its operation with a best estimate approach. Secondly, some of the conservative hypotheses may not really conservative in the full range of physical events which can occur during an accident. Simpson gives an interesting example: in some cases, the majoration of the residual power during a small break LOCA can lead to an overprediction of the swell level and thus of an overprediction of the core cooling, which is opposite to a conservative prediction. A last question is: does the accumulation of conservative hypotheses for a problem always give a conservative result? The two phase flow physics, mainly dealing with situation of mechanical and thermal non-equilibrium, is too much complicated to answer these questions with a simple engineer judgement. The objective of this paper is to make a review of the quantification of the uncertainties which can be made during code development and validation.

  12. RAMONA-4B a computer code with three-dimensional neutron kinetics for BWR and SBWR system transient - models and correlations

    SciTech Connect (OSTI)

    Rohatgi, U.S.; Cheng, H.S.; Khan, H.J.; Mallen, A.N.; Neymotin, L.Y.

    1998-03-01

    This document describes the major modifications and improvements made to the modeling of the RAMONA-3B/MOD0 code since 1981, when the code description and assessment report was completed. The new version of the code is RAMONA-4B. RAMONA-4B is a systems transient code for application to different versions of Boiling Water Reactors (BWR) such as the current BWR, the Advanced Boiling Water Reactor (ABWR), and the Simplified Boiling Water Reactor (SBWR). This code uses a three-dimensional neutron kinetics model coupled with a multichannel, non-equilibrium, drift-flux, two-phase flow formulation of the thermal hydraulics of the reactor vessel. The code is designed to analyze a wide spectrum of BWR core and system transients and instability issues. Chapter 1 is an overview of the code`s capabilities and limitations; Chapter 2 discusses the neutron kinetics modeling and the implementation of reactivity edits. Chapter 3 is an overview of the heat conduction calculations. Chapter 4 presents modifications to the thermal-hydraulics model of the vessel, recirculation loop, steam separators, boron transport, and SBWR specific components. Chapter 5 describes modeling of the plant control and safety systems. Chapter 6 presents and modeling of Balance of Plant (BOP). Chapter 7 describes the mechanistic containment model in the code. The content of this report is complementary to the RAMONA-3B code description and assessment document. 53 refs., 81 figs., 13 tabs.

  13. Mesophases in polyethylene, polypropylene, and poly(1-butene)

    SciTech Connect (OSTI)

    Androsch, Rene J; Di Lorenzo, Maria; Schick, Christoph; Wunderlich, Bernhard {nmn}

    2010-01-01

    This paper contains new views about the amorphous and partially ordered phases of the three polymers listed in the title. The discussion is based on information on structure, thermodynamic stability, and large-amplitude molecular motion. Polyethylene is the basic backbone of all alkene polymers, and the other two are the first members of the vinyl polymers which have stereospecifically placed alkyl side chains. Their multiphase structures consist of metastable crystals, mesophases, and surrounding rigid and mobile amorphous fractions. All these phases have sizes ranging from micrometer dimensions down to nanometers. Besides the phase structures, information about the molecular coupling between the phases must be considered. Depending on temperature, the polymer phases can vary from solid (rigid) to liquid (mobile). New knowledge is also gained by cross-comparison of the title polymers. The experimental information was gained from (a) various forms of slow, fast, and temperature-modulated thermal analysis to identify equilibrium and non-equilibrium states, (b) measurement of structure and morphology at various length scales, and (c) tracing of the large-amplitude molecular motion, the kinetics of order/disorder changes, and the liquid/solid transitions (glass transitions). It is shown that much more needs to be known about the various phases and their coupling to characterize a given polymer and to fine-tune its properties for a given application.

  14. Formation of size controlled silicon nanocrystals in nitrogen free silicon dioxide matrix prepared by plasma enhanced chemical vapor deposition

    SciTech Connect (OSTI)

    Laube, J. Gutsch, S.; Hiller, D.; Zacharias, M.; Bruns, M.; Kübel, C.; Weiss, C.

    2014-12-14

    This paper reports the growth of silicon nanocrystals (SiNCs) from SiH4–O{sub 2} plasma chemistry. The formation of an oxynitride was avoided by using O{sub 2} instead of the widely used N{sub 2}O as precursor. X-ray photoelectron spectroscopy is used to prove the absence of nitrogen in the layers and determine the film stoichiometry. It is shown that the Si rich film growth is achieved via non-equilibrium deposition that resembles a interphase clusters mixture model. Photoluminescence and Fourier transformed infrared spectroscopy are used to monitor the formation process of the SiNCs, to reveal that the phase separation is completed at lower temperatures as for SiNCs based on oxynitrides. Additionally, transmission electron microscopy proves that the SiNC sizes are well controllable by superlattice configuration, and as a result, the optical emission band of the Si nanocrystal can be tuned over a wide range.

  15. Efficiency and large deviations in time-asymmetric stochastic heat engines

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gingrich, Todd R.; Rotskoff, Grant M.; Vaikuntanathan, Suriyanarayanan; Geissler, Phillip L.

    2014-10-24

    In a stochastic heat engine driven by a cyclic non-equilibrium protocol, fluctuations in work and heat give rise to a fluctuating efficiency. Using computer simulations and tools from large deviation theory, we have examined these fluctuations in detail for a model two-state engine. We find in general that the form of efficiency probability distributions is similar to those described by Verley et al (2014 Nat. Commun. 5 4721), in particular featuring a local minimum in the long-time limit. In contrast to the time-symmetric engine protocols studied previously, however, this minimum need not occur at the value characteristic of a reversible Carnot engine. Furthermore, while the local minimum may reside at the global minimum of a large deviation rate function, it does not generally correspond to the least likely efficiency measured over finite time. Lastly, we introduce a general approximation for the finite-time efficiency distribution,more » $$P(\\eta )$$, based on large deviation statistics of work and heat, that remains very accurate even when $$P(\\eta )$$ deviates significantly from its large deviation form.« less

  16. Application of Momentum Transfer Theory for Ion and Electron Transport in Pure Gases and in Gas Mixtures

    SciTech Connect (OSTI)

    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.

  17. Controllable spin polarization and spin filtering in a zigzag silicene nanoribbon

    SciTech Connect (OSTI)

    Farokhnezhad, Mohsen Esmaeilzadeh, Mahdi Pournaghavi, Nezhat; Ahmadi, Somaieh

    2015-05-07

    Using non-equilibrium Green's function, we study the spin-dependent electron transport properties in a zigzag silicene nanoribbon. To produce and control spin polarization, it is assumed that two ferromagnetic strips are deposited on the both edges of the silicene nanoribbon and an electric field is perpendicularly applied to the nanoribbon plane. The spin polarization is studied for both parallel and anti-parallel configurations of exchange magnetic fields induced by the ferromagnetic strips. We find that complete spin polarization can take place in the presence of perpendicular electric field for anti-parallel configuration and the nanoribbon can work as a perfect spin filter. The spin direction of transmitted electrons can be easily changed from up to down and vice versa by reversing the electric field direction. For parallel configuration, perfect spin filtering can occur even in the absence of electric field. In this case, the spin direction can be changed by changing the electron energy. Finally, we investigate the effects of nonmagnetic Anderson disorder on spin dependent conductance and find that the perfect spin filtering properties of nanoribbon are destroyed by strong disorder, but the nanoribbon retains these properties in the presence of weak disorder.

  18. Magneto-induced tunability of thermo-spin current in deformed zigzag graphene nanoribbons

    SciTech Connect (OSTI)

    Adinehloo, Davoud Fathipour, Morteza

    2015-12-21

    The aim of this report is to unfold how the thermo-electric spin-polarized current in a transverse-biased zigzag graphene nanoribbon changes in the presence of uniaxial deformations and uniform perpendicular magnetic field. Employing the two-parameter Hubbard model along with the non-equilibrium Green's function formalism, we found that both uniaxial strain and magnetic field can significantly modulate the bandgap, local distribution of edge states, and the critical transverse electric field needed to achieve the half-metallic phase in the ribbon. Our analysis shows a significant enhancement of the maximum attainable spin-polarized current as functions of both source temperature and contacts temperature difference, with increasing the magnetic field or applying any magnitude of compressive strain. Furthermore, it is shown that the magneto-resistance ratio of the device, can be drastically tuned via strain engineering, reaching values as high as 2 × 10{sup 4}% for compressive strains of 5% magnitude.

  19. The role of radiative reabsorption on the electron energy distribution functions in H{sub 2}/He plasma expansion through a tapered nozzle

    SciTech Connect (OSTI)

    D'Ammando, Giuliano Capitelli, Mario

    2014-09-15

    A collisional-radiative model for the H{sub 2}/He plasma, coupled to a Boltzmann solver for the free electron kinetics is used to investigate the non-equilibrium conditions created in the expansion of an high-temperature plasma flow through a converging-diverging nozzle, starting from the steady state composition at T{sub 0}=10?000?K and p{sub 0}=1?atm in the reservoir. It is shown that the plasma optical thickness plays a major role on the evolution of macroscopic quantities and internal distributions along the nozzle axis. Structured electron energy distribution functions, characterized by long plateaux and humps, are created due to superelastic collisions of cold electrons and electronically excited atomic hydrogen. The magnitudes of the plateaux are orders of magnitude higher in an optically thick plasma compared with a thin plasma, while the electron-electron collisions play a role in smoothing the peaks created by superelastic collisions between cold electrons and H(n>2)

  20. Formation of magnetic discontinuities through viscous relaxation

    SciTech Connect (OSTI)

    Kumar, Sanjay; Bhattacharyya, R.; Smolarkiewicz, P. K.

    2014-05-15

    According to Parker's magnetostatic theorem, tangential discontinuities in magnetic field, or current sheets (CSs), are generally unavoidable in an equilibrium magnetofluid with infinite electrical conductivity and complex magnetic topology. These CSs are due to a failure of a magnetic field in achieving force-balance everywhere and preserving its topology while remaining in a spatially continuous state. A recent work [Kumar, Bhattacharyya, and Smolarkiewicz, Phys. Plasmas 20, 112903 (2013)] demonstrated this CS formation utilizing numerical simulations in terms of the vector magnetic field. The magnetohydrodynamic simulations presented here complement the above work by demonstrating CS formation by employing a novel approach of describing the magnetofluid evolution in terms of magnetic flux surfaces instead of the vector magnetic field. The magnetic flux surfaces being the possible sites on which CSs develop, this approach provides a direct visualization of the CS formation, helpful in understanding the governing dynamics. The simulations confirm development of tangential discontinuities through a favorable contortion of magnetic flux surfaces, as the magnetofluid undergoes a topology-preserving viscous relaxation from an initial non-equilibrium state with twisted magnetic field. A crucial finding of this work is in its demonstration of CS formation at spatial locations away from the magnetic nulls.

  1. A Simple and Efficient Diffuse Interface Method for Compressible Two-Phase Flows

    SciTech Connect (OSTI)

    Ray A. Berry; Richard Saurel; Fabien Petitpas

    2009-05-01

    In nuclear reactor safety and optimization there are key issues that rely on in-depth understanding of basic two-phase flow phenomena with heat and mass transfer. For many reasons, to be discussed, there is growing interest in the application of two-phase flow models to provide diffuse, but nevertheless resolved, simulation of interfaces between two immiscible compressible fluids diffuse interface method (DIM). Because of its ability to dynamically create interfaces and to solve interfaces separating pure media and mixtures for DNS-like (Direct Numerical Simulation) simulations of interfacial flows, we examine the construction of a simple, robust, fast, and accurate numerical formulation for the 5-equation Kapila et al. [1] reduced two-phase model. Though apparently simple, the Kapila et al. model contains a volume fraction differential transport equation containing a nonlinear, non-conservative term which poses serious computational challenges. To circumvent the difficulties encountered with the single velocity and single pressure Kapila et al. [1] multiphase flow model, a 6-equation relaxation hyperbolic model is built to solve interface problems with compressible fluids. In this approach, pressure non-equilibrium is first restored, followed by a relaxation to an asymptotic solution which is convergent to the solutions of the Kapila et al. reduced model. The apparent complexity introduced with this extended hyperbolic model actually leads to considerable simplifications regarding numerical resolution, and the various ingredients used by this method are general enough to consider future extensions to problems involving complex physics.

  2. Molecular dynamics simulations of microscale fluid transport

    SciTech Connect (OSTI)

    Wong, C.C.; Lopez, A.R.; Stevens, M.J.; Plimpton, S.J.

    1998-02-01

    Recent advances in micro-science and technology, like Micro-Electro-Mechanical Systems (MEMS), have generated a group of unique liquid flow problems that involve characteristic length scales of a Micron. Also, in manufacturing processes such as coatings, current continuum models are unable to predict microscale physical phenomena that appear in these non-equilibrium systems. It is suspected that in these systems, molecular-level processes can control the interfacial energy and viscoelastic properties at the liquid/solid boundary. A massively parallel molecular dynamics (MD) code has been developed to better understand microscale transport mechanisms, fluid-structure interactions, and scale effects in micro-domains. Specifically, this MD code has been used to analyze liquid channel flow problems for a variety of channel widths, e.g. 0.005-0.05 microns. This report presents results from MD simulations of Poiseuille flow and Couette flow problems and addresses both scaling and modeling issues. For Poiseuille flow, the numerical predictions are compared with existing data to investigate the variation of the friction factor with channel width. For Couette flow, the numerical predictions are used to determine the degree of slip at the liquid/solid boundary. Finally, the results also indicate that shear direction with respect to the wall lattice orientation can be very important. Simulation results of microscale Couette flow and microscale Poiseuille flow for two different surface structures and two different shear directions will be presented.

  3. Modeling ramp compression experiments using large-scale molecular dynamics simulation.

    SciTech Connect (OSTI)

    Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I.; Winey, J. Michael; Gupta, Yogendra Mohan; Lane, J. Matthew D.; Ditmire, Todd; Quevedo, Hernan J.

    2011-10-01

    Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

  4. ORIGINS OF NON-MASS-DEPENDENT FRACTIONATION OF EXTRA-TERRESTRIAL OXYGEN

    SciTech Connect (OSTI)

    Barcena, Homar; Connolly, Harold C.

    2012-08-01

    The distribution of oxygen isotopes in meteorites and within the earliest solids that formed in the solar system hints that the precursors of these materials must have undergone a mass-independent process. The mass-independent process is specifically one that fractionates {sup 16}O from {sup 17}O and {sup 18}O. This chemical signature is indicative of non-equilibrium processing, which bear resemblance to some unusual terrestrial phenomenon such as fractionation of ozone in the upper Earth atmosphere. That the mass-independent fractionation of oxygen isotopes is preserved within petrological records presents planetary scientists interesting clues to the events that may have occurred during the formation of the solar system. Currently, there are several hypotheses on the origins of the oxygen isotope distribution within primitive planetary materials, which include both thermal and photochemical models. We present a new model based on a physico-chemical hypothesis for the origin of non-mass-dependent O-isotope distribution in oxygen-bearing extra-terrestrial materials, which originated from the disproportionation of CO in dark molecular clouds to create CO{sub 2} reservoirs. The disproportionation created a reservoir of heavy oxygen isotopes and could have occurred throughout the evolution of the disk. The CO{sub 2} was a carrier of the isotope anomaly in the solar nebula and we propose that non-steady-state mixing of these reservoirs with the early rock-forming materials during their formation corresponds with the birth and evolution of the solar system.

  5. The impact of hierarchically constrained dynamics with a finite mean of cluster sizes on relaxation properties

    SciTech Connect (OSTI)

    Weron, Karina; Jurlewicz, Agnieszka; Patyk, Michał; Stanislavsky, Aleksander

    2013-05-15

    In this paper, a stochastic scenario of relaxation underlying the generalization (Kahlau et al., 2010) [15] of the Cole–Davidson (CD) and Kohlrausch–Williams–Watts (KWW) functions is proposed. As it has been shown (Kahlau et al., 2010) [15], the new three-parameter time-domain fitting function provides a very flexible description of the dielectric spectroscopy data for viscous glass-forming liquids. In relation to that result we discuss a hierarchically-constrained model yielding the proposed relaxation fitting function. Within the “exponentially decaying relaxation contributions” framework we show origins of the high-frequency (short-time, respectively) fractional power law, i.e., the characteristic feature of the new, as well as, of both CD and KWW response functions. We also bring into light a reason for which their common behavior in the opposite frequency limit is linear on external field frequency. Finally, we relate the new relaxation pattern (Kahlau et al., 2010) [15] with the Generalized Gamma (GG) survival probability of an imposed, non-equilibrium initial state in a relaxing system. -- Highlights: ► Combine the empirical Kohlrausch–Williams–Watts and Cole–Davidson laws of relaxation. ► Establish a microscopic stochastic scenario explaining the generalized law. ► Derive a frequency-domain relaxation function fitting the dielectric spectroscopy data. ► Find the low- and high-frequency properties for the relaxation pattern.

  6. A new parallax measurement for the coldest known brown dwarf

    SciTech Connect (OSTI)

    Luhman, K. L.; Esplin, T. L.

    2014-11-20

    WISE J085510.83–071442.5 was recently discovered as the coldest known brown dwarf based on four epochs of images from the Wide-field Infrared Survey Explorer and the Spitzer Space Telescope. We have improved the accuracy of its parallax measurement by obtaining two additional epochs of Spitzer astrometry. We derive a parallactic distance of 2.31 ± 0.08 pc, which continues to support its rank as the fourth closest known system to the Sun when compared to WISE J104915.57–531906.1 AB (2.02 ± 0.02 pc) and Wolf 359 (2.386 ± 0.012 pc). The new constraint on the absolute magnitude at 4.5 μm indicates an effective temperature of 235-260 K based on four sets of theoretical models. We also show the updated positions of WISE J085510.83–071442.5 in two color-magnitude diagrams. Whereas Faherty and coworkers cited its location in M {sub W2} versus J – W2 as evidence of water clouds, we find that those data can be explained instead by cloudless models that employ non-equilibrium chemistry.

  7. Enhanced spin Seebeck effect signal due to spin-momentum locked topological surface states

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jiang, Zilong; Chang, Cui -Zu; Masir, Massoud Ramezani; Tang, Chi; Xu, Yadong; Moodera, Jagadeesh S.; MacDonald, Allan H.; Shi, Jing

    2016-05-04

    Spin-momentum locking in protected surface states enables efficient electrical detection of magnon decay at a magnetic-insulator/topological-insulator heterojunction. Here we demonstrate this property using the spin Seebeck effect (SSE), that is, measuring the transverse thermoelectric response to a temperature gradient across a thin film of yttrium iron garnet, an insulating ferrimagnet, and forming a heterojunction with (BixSb1–x)2Te3, a topological insulator. The non-equilibrium magnon population established at the interface can decay in part by interactions of magnons with electrons near the Fermi energy of the topological insulator. When this decay channel is made active by tuning (BixSb1–x)2Te3 into a bulk insulator, amore » large electromotive force emerges in the direction perpendicular to the in-plane magnetization of yttrium iron garnet. Lastly, the enhanced, tunable SSE which occurs when the Fermi level lies in the bulk gap offers unique advantages over the usual SSE in metals and therefore opens up exciting possibilities in spintronics.« less

  8. Enhanced power factor of higher manganese silicide via melt spin synthesis method

    SciTech Connect (OSTI)

    Shi, Xiaoya; Shi, Xun; Li, Yulong; He, Ying; Chen, Lidong; Li, Qiang

    2014-12-30

    We report on the thermoelectric properties of the Higher Manganese Silicide MnSi₁.₇₅ (HMS) synthesized by means of a one-step non-equilibrium method. The ultrahigh cooling rate generated from the melt-spin technique is found to be effective in reducing second phases, which are inevitable during the traditional solid state diffusion processes. Aside from being detrimental to thermoelectric properties, second phases skew the revealing of the intrinsic properties of this class of materials, for example the optimal level of carrier concentration. With this melt-spin sample, we are able to formulate a simple model based on a single parabolic band that can well describe the carrier concentration dependence of the Seebeck coefficient and power factor of the data reported in the literature. An optimal carrier concentration around 5x10²⁰ cm⁻³ at 300 K is predicted according to this model. The phase-pure melt-spin sample shows the largest power factor at high temperature, resulting in the highest zT value among the three samples in this paper; the maximum value is superior to those reported in the literatures.

  9. Nonequilibrium Thermoelectrics: Low-Cost, High-Performance Materials for Cooling and Power Generation

    SciTech Connect (OSTI)

    Li, Q.

    2011-05-18

    Thermoelectric materials can be made into coolers (TECs) that use electricity to develop a temperature difference, cooling something, or generators (TEGs) that convert heat directly to electricity. One application of TEGs is to place them in a waste heat stream to recuperate some of the power being lost and putting it to use more profitably. To be effective thermoelectrics, however, materials must have both high electrical conductivity and low thermal conductivity, a combination rarely found in nature. Materials selection and processing has led to the development of several systems with a figure of merit, ZT, of nearly unity. By using non-equilibrium techniques, we have fabricated higher efficiency thermoelectric materials. The process involves creating an amorphous material through melt spinning and then sintering it with either spark plasma or a hot press for as little as two minutes. This results in a 100% dense material with an extremely fine grain structure. The grain boundaries appear to retard phonons resulting in a reduced thermal conductivity while the electrons move through the material relatively unchecked. The techniques used are low-cost and scaleable to support industrial manufacturing.

  10. Enhanced power factor of higher manganese silicide via melt spin synthesis method

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Shi, Xiaoya; Shi, Xun; Li, Yulong; He, Ying; Chen, Lidong; Li, Qiang

    2014-12-30

    We report on the thermoelectric properties of the Higher Manganese Silicide MnSi₁.₇₅ (HMS) synthesized by means of a one-step non-equilibrium method. The ultrahigh cooling rate generated from the melt-spin technique is found to be effective in reducing second phases, which are inevitable during the traditional solid state diffusion processes. Aside from being detrimental to thermoelectric properties, second phases skew the revealing of the intrinsic properties of this class of materials, for example the optimal level of carrier concentration. With this melt-spin sample, we are able to formulate a simple model based on a single parabolic band that can well describemore » the carrier concentration dependence of the Seebeck coefficient and power factor of the data reported in the literature. An optimal carrier concentration around 5x10²⁰ cm⁻³ at 300 K is predicted according to this model. The phase-pure melt-spin sample shows the largest power factor at high temperature, resulting in the highest zT value among the three samples in this paper; the maximum value is superior to those reported in the literatures.« less

  11. Enhanced power factor of higher manganese silicide via melt spin synthesis method

    SciTech Connect (OSTI)

    Shi, Xiaoya; Li, Qiang; Shi, Xun; Chen, Lidong; Li, Yulong; He, Ying

    2014-12-28

    We report on the thermoelectric properties of the higher manganese silicide MnSi{sub 1.75} synthesized by means of a one-step non-equilibrium method. The ultrahigh cooling rate generated from the melt-spin technique is found to be effective in reducing second phases, which are inevitable during the traditional solid state diffusion processes. Aside from being detrimental to thermoelectric properties, second phases skew the revealing of the intrinsic properties of this class of materials, for example, the optimal level of carrier concentration. With this melt-spin sample, we are able to formulate a simple model based on a single parabolic band that can well describe the carrier concentration dependence of the Seebeck coefficient and power factor of the data reported in the literature. An optimal carrier concentration around 5 × 10{sup 20 }cm{sup −3} at 300 K is predicted according to this model. The phase-pure melt-spin sample shows the largest power factor at high temperature, resulting in the highest zT value among the three samples in this paper.

  12. Shear viscosity of the quark-gluon plasma in a kinetic theory approach

    SciTech Connect (OSTI)

    Puglisi, A.; Plumari, S.; Scardina, F.; Greco, V.

    2014-05-09

    One of the main results of heavy ions collision (HIC) at relativistic energy experiments is the very small shear viscosity to entropy density ratio of the Quark-Gluon Plasma, close to the conjectured lower bound ?/s=1/4? for systems in the infinite coupling limit. Transport coefficients like shear viscosity are responsible of non-equilibrium properties of a system: Green-Kubo relations give us an exact expression to compute these coefficients. We compute shear viscosity numerically using Green-Kubo relation in the framework of Kinetic Theory solving the relativistic transport Boltzmann equation in a finite box with periodic boundary conditions. We investigate a system of particles interacting via anisotropic and energy dependent cross-section in the range of temperature of interest for HIC. Green-Kubo results are in agreement with Chapman-Enskog approximation while Relaxation Time approximation can underestimates the viscosity of a factor 2. The correct analytic formula for shear viscosity can be used to develop a transport theory with a fixed ?/s and have a comparison with physical observables like elliptic flow.

  13. Characteristics of atmospheric-pressure non-thermal N{sub 2} and N{sub 2}/O{sub 2} gas mixture plasma jet

    SciTech Connect (OSTI)

    Xiao, Dezhi; Shen, Jie; Lan, Yan; Xie, Hongbing; Shu, Xingsheng; Meng, Yuedong; Li, Jiangang; Cheng, Cheng E-mail: paul.chu@cityu.edu.hk; Chu, Paul K. E-mail: paul.chu@cityu.edu.hk

    2014-01-21

    An atmospheric-pressure non-thermal plasma jet driven by high frequency alternating current and operating on N{sub 2} and N{sub 2}/O{sub 2} gas mixture is investigated. The plasma jet can reach 55?mm in length at a gas flow rate of 2500?l/h. The gas temperature at a distance of 4?mm from the nozzle is close to room temperature. Optical emission spectroscopy is employed to investigate the important plasma parameters such as the excited species, rotational temperature, vibrational temperature, and excitation temperature under different discharge conditions. The results show that the plasma source operates under non-equilibrium conditions. The absolute irradiance intensity of the vibrational band N{sub 2}(C-B) in the active region is measured. Taking into account the irradiance intensity of N{sub 2}(C-B,0-0) and N{sub 2}(B-X,0-0) as well as measured current, the electron density, which is determined by considering direct and step-wise electron impact excitation of nitrogen emission, reaches a maximum value of 5.6??10{sup 20}/m{sup 3}.

  14. Active Transport of Nanomaterials Using Motor Proteins -Final Report

    SciTech Connect (OSTI)

    Hess, Henry

    2005-09-01

    During the six months of funding we have focused first on the completion of the research begun at the University of Washington in the previous funding cycle. Specifically, we developed a method to polymerize oriented networks of microtubules on lithographically patterned surfaces (M.S. thesis Robert Doot). The properties of active transport have been studied detail, yielding insights into the dispersion mechanisms (Nitta et al.). The assembly of multifunctional structures with a microtubule core has been investigated (Ramachandran et al.). Isaac Luria (B.S. in physics, U. of Florida 2005) worked on the directed assembly of nanoscale, non-equilibrium structures as a summer intern. He is now a graduate student in my group at the University of Florida. T. Nitta and H. Hess: Dispersion in Active Transport by Kinesin-Powered Molecular Shuttles, Nano Letters, 5, 1337-1342 (2005) S. Ramachandran, K.-H. Ernst, G. D. Bachand, V. Vogel, H. Hess*: Selective Loading of Kinesin-Powered Molecular Shuttles with Protein Cargo and its Application to Biosensing, submitted to Small (2005)

  15. Time-Dependent CO[subscript 2] Sorption Hysteresis in a One-Dimensional Microporous Octahedral Molecular Sieve

    SciTech Connect (OSTI)

    Espinal, Laura; Wong-Ng, Winnie; Kaduk, James A.; Allen, Andrew J.; Snyder, Chad R.; Chiu, Chun; Siderius, Daniel W.; Li, Lan; Cockayne, Eric; Espinal, Anais E.; Suib, Steven L.

    2014-09-24

    The development of sorbents for next-generation CO{sub 2} mitigation technologies will require better understanding of CO{sub 2}/sorbent interactions. Among the sorbents under consideration are shape-selective microporous molecular sieves with hierarchical pore morphologies of reduced dimensionality. We have characterized the non-equilibrium CO{sub 2} sorption of OMS-2, a well-known one-dimensional microporous octahedral molecular sieve with manganese oxide framework. Remarkably, we find that the degree of CO{sub 2} sorption hysteresis increases when the gas/sorbent system is allowed to equilibrate for longer times at each pressure step. Density functional theory calculations indicate a 'gate-keeping' role of the cation in the tunnel, only allowing CO{sub 2} molecules to enter fully into the tunnel via a highly unstable transient state when CO{sub 2} loadings exceed 0.75 mmol/g. The energy barrier associated with the gate-keeping effect suggests an adsorption mechanism in which kinetic trapping of CO{sub 2} is responsible for the observed hysteretic behavior.

  16. Giant magnetoresistance modulated by magnetic field in graphene p-n junction

    SciTech Connect (OSTI)

    Li, Yuan; Jalil, Mansoor B. A.; Zhou, Guanghui

    2014-11-10

    We investigate the tunneling transport across a graphene p-n junction under the influence of a perpendicular magnetic field (B field). We observe a sideway deflection of the transmission profile, which can be quantitatively explained by invoking the classical Lorentz force. By considering the trajectory of the Dirac fermions along their cyclotron orbits, we analytically derive the incident angles for transmission across the graphene junction under a B field, as well as the critical magnetic field for full suppression of tunneling across the junction. These analytical predictions are consistent with the numerical results obtained via the non-equilibrium Green's function method. A stronger B-field conductance modulation is obtained for a p-n as opposed to an n-n or p-p type graphene junction. The magnetic field also induces a forbidden region of almost zero transmission for electron energy close to the Dirac point, which can be utilized to achieve a giant magnetoresistance effect. Based on our analysis, we devise an optimal magneto-electrical transport modulation, which can potentially realize a giant magnetoresistance effect in graphene p-n junction systems.

  17. Preliminary Measurements From A New Flat Plate Facility For Aerodynamic Research

    SciTech Connect (OSTI)

    D. M. McEligot; D. W. Nigg; E. J. Walsh; D. Hernon; M.R.D. Davies

    2005-03-01

    This paper details the design and preliminary measurements used in the characterisation of a new flat plate research facility. The facility is designed specifically to aid in the understanding of entropy generation throughout the boundary layer with special attention given to non-equilibrium flows. Hot-wire measurements were obtained downstream of two turbulence generating grids. The turbulence intensity, integral and dissipation length scale ranges measured are 1.6%-7%, 5mm-17mm and 0.7mm-7mm, respectively. These values compared well to existing correlations. The flow downstream of both grids was found to be homogenous and isotropic. Flow visualisation is employed to determine aerodynamic parameters such as flow 2-dimensionality and the effect of the flap angle on preventing separation at the leading edge. The flow was found to be 2-dimensional over all measurement planes. The non-dimensional pressure distribution of a modern turbine blade suction surface is simulated on the flat plate through the use of a variable upper wall. The Reynolds number range based on wetted plate length and inlet velocity is 70,000-4,000,000.

  18. Modeling of dissociation and energy transfer in shock-heated nitrogen flows

    SciTech Connect (OSTI)

    Munafò, A.; Liu, Y.; Panesi, M.

    2015-12-15

    This work addresses the modeling of dissociation and energy transfer processes in shock heated nitrogen flows by means of the maximum entropy linear model and a newly proposed hybrid bin vibrational collisional model. Both models aim at overcoming two of the main limitations of the state of the art non-equilibrium models: (i) the assumption of equilibrium between rotational and translational energy modes of the molecules and (ii) the reliance on the quasi-steady-state distribution for the description of the population of the internal levels. The formulation of the coarse-grained models is based on grouping the energy levels into bins, where the population is assumed to follow a Maxwell-Boltzmann distribution at its own temperature. Different grouping strategies are investigated. Following the maximum entropy principle, the governing equations are obtained by taking the zeroth and first-order moments of the rovibrational master equations. The accuracy of the proposed models is tested against the rovibrational master equation solution for both flow quantities and population distributions. Calculations performed for free-stream velocities ranging from 5 km/s to 10 km/s demonstrate that dissociation can be accurately predicted by using only 2-3 bins. It is also shown that a multi-temperature approach leads to an under-prediction of dissociation, due to the inability of the former to account for the faster excitation of high-lying vibrational states.

  19. Absorption of a single 500 fs laser pulse at the surface of fused silica: Energy balance and ablation efficiency

    SciTech Connect (OSTI)

    Varkentina, N.; Sanner, N.; Lebugle, M.; Sentis, M.; Utéza, O.

    2013-11-07

    Ablation of fused silica by a single femtosecond laser pulse of 500 fs pulse duration is investigated from the perspective of efficiency of incident photons to remove matter. We measure the reflected and transmitted fractions of the incident pulse energy as a function of fluence, allowing us to recover the evolution of absorption at the material surface. At the ablation threshold fluence, 25% of incident energy is absorbed. At high fluences, this ratio saturates around 70% due to the appearance of a self-triggered plasma mirror (or shielding) effect. By using the energy balance retrieved experimentally and measurements of the ablated volume, we show that the amount of absorbed energy is far above the bonding energy of fused silica at rest and also above the energy barrier to ablate the material under non-equilibrium thermodynamic conditions. Our results emphasize the crucial role of transient plasma properties during the laser pulse and suggest that the major part of the absorbed energy has been used to heat the plasma formed at the surface of the material. A fluence range yielding an efficient and high quality ablation is also defined, which makes the results relevant for femtosecond micromachining processes.

  20. Self-organization of network dynamics into local quantized states

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Nicolaides, Christos; Juanes, Ruben; Cueto-Felgueroso, Luis

    2016-02-17

    Self-organization and pattern formation in network-organized systems emerges from the collective activation and interaction of many interconnected units. A striking feature of these non-equilibrium structures is that they are often localized and robust: only a small subset of the nodes, or cell assembly, is activated. Understanding the role of cell assemblies as basic functional units in neural networks and socio-technical systems emerges as a fundamental challenge in network theory. A key open question is how these elementary building blocks emerge, and how they operate, linking structure and function in complex networks. Here we show that a network analogue of themore » Swift-Hohenberg continuum model—a minimal-ingredients model of nodal activation and interaction within a complex network—is able to produce a complex suite of localized patterns. Thus, the spontaneous formation of robust operational cell assemblies in complex networks can be explained as the result of self-organization, even in the absence of synaptic reinforcements.« less

  1. Gravitational wave background from Standard Model physics: qualitative features

    SciTech Connect (OSTI)

    Ghiglieri, J.; Laine, M.

    2015-07-16

    Because of physical processes ranging from microscopic particle collisions to macroscopic hydrodynamic fluctuations, any plasma in thermal equilibrium emits gravitational waves. For the largest wavelengths the emission rate is proportional to the shear viscosity of the plasma. In the Standard Model at T>160 GeV, the shear viscosity is dominated by the most weakly interacting particles, right-handed leptons, and is relatively large. We estimate the order of magnitude of the corresponding spectrum of gravitational waves. Even though at small frequencies (corresponding to the sub-Hz range relevant for planned observatories such as eLISA) this background is tiny compared with that from non-equilibrium sources, the total energy carried by the high-frequency part of the spectrum is non-negligible if the production continues for a long time. We suggest that this may constrain (weakly) the highest temperature of the radiation epoch. Observing the high-frequency part directly sets a very ambitious goal for future generations of GHz-range detectors.

  2. First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

    SciTech Connect (OSTI)

    Li, Yang; Tu, Xingchen; Wang, Hao; Hou, Shimin; Sanvito, Stefano

    2015-04-28

    The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Greens function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.

  3. Dynamics of femtosecond laser absorption of fused silica in the ablation regime

    SciTech Connect (OSTI)

    Lebugle, M. Sanner, N.; Varkentina, N.; Sentis, M.; Utéza, O.

    2014-08-14

    We investigate the ultrafast absorption dynamics of fused silica irradiated by a single 500 fs laser pulse in the context of micromachining applications. A 60-fs-resolution pump-probe experiment that measures the reflectivity and transmissivity of the target under excitation is developed to reveal the evolution of plasma absorption. Above the ablation threshold, an overcritical plasma with highly non-equilibrium conditions is evidenced in a thin layer at the surface. The maximum electron density is reached at a delay of 0.5 ps after the peak of the pump pulse, which is a strong indication of the occurrence of electronic avalanche. The results are further analyzed to determine the actual feedback of the evolution of the optical properties of the material on the pump pulse. We introduce an important new quantity, namely, the duration of absorption of the laser by the created plasma, corresponding to the actual timespan of laser absorption by inverse Bremsstrahlung. Our results indicate an increasing contribution of plasma absorption to the total material absorption upon raising the excitation fluence above the ablation threshold. The role of transient optical properties during the energy deposition stage is characterized and our results emphasize the necessity to take it into account for better understanding and control of femtosecond laser-dielectrics interaction.

  4. Enhanced power factor of higher manganese silicide via melt spin synthesis method

    SciTech Connect (OSTI)

    Shi, Xiaoya; Shi, Xun; Li, Yulong; He, Ying; Chen, Lidong; Li, Qiang

    2014-12-30

    We report on the thermoelectric properties of the Higher Manganese Silicide MnSi?.?? (HMS) synthesized by means of a one-step non-equilibrium method. The ultrahigh cooling rate generated from the melt-spin technique is found to be effective in reducing second phases, which are inevitable during the traditional solid state diffusion processes. Aside from being detrimental to thermoelectric properties, second phases skew the revealing of the intrinsic properties of this class of materials, for example the optimal level of carrier concentration. With this melt-spin sample, we are able to formulate a simple model based on a single parabolic band that can well describe the carrier concentration dependence of the Seebeck coefficient and power factor of the data reported in the literature. An optimal carrier concentration around 5x10? cm? at 300 K is predicted according to this model. The phase-pure melt-spin sample shows the largest power factor at high temperature, resulting in the highest zT value among the three samples in this paper. And the maximum value is superior to those reported in the literatures.

  5. Extension of the quantum-kinetic model to lunar and Mars return physics

    SciTech Connect (OSTI)

    Liechty, D. S.; Lewis, M. J.

    2014-02-15

    The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high-mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. A recently introduced molecular-level chemistry model, the quantum-kinetic, or Q-K, model that predicts reaction rates for gases in thermal equilibrium and non-equilibrium using only kinetic theory and fundamental molecular properties, is extended in the current work to include electronic energy level transitions and reactions involving charged particles. Like the Q-K procedures for neutral species chemical reactions, these new models are phenomenological procedures that aim to reproduce the reaction/transition rates but do not necessarily capture the exact physics. These engineering models are necessarily efficient due to the requirement to compute billions of simulated collisions in direct simulation Monte Carlo (DSMC) simulations. The new models are shown to generally agree within the spread of reported transition and reaction rates from the literature for near equilibrium conditions.

  6. Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gleason, A. E.; Bolme, C. A.; Lee, H. J.; Nagler, B.; Galtier, E.; Milathianaki, D.; Hawreliak, J.; Kraus, R. G.; Eggert, J. H.; Fratanduono, D. E.; et al

    2015-09-04

    Pressure- and temperature-induced phase transitions have been studied for more than a century but very little is known about the non-equilibrium processes by which the atoms rearrange. Shock compression generates a nearly instantaneous propagating high-pressure/temperature condition while in situ X-ray diffraction (XRD) probes the time-dependent atomic arrangement. Here we present in situ pump–probe XRD measurements on shock-compressed fused silica, revealing an amorphous to crystalline high-pressure stishovite phase transition. Using the size broadening of the diffraction peaks, the growth of nanocrystalline stishovite grains is resolved on the nanosecond timescale just after shock compression. At applied pressures above 18 GPa the nuclueationmore » of stishovite appears to be kinetically limited to 1.4±0.4 ns. The functional form of this grain growth suggests homogeneous nucleation and attachment as the growth mechanism. As a result, these are the first observations of crystalline grain growth in the shock front between low- and high-pressure states via XRD.« less

  7. On the structure of quasi-stationary laser ablation fronts in strongly radiating plasmas

    SciTech Connect (OSTI)

    Basko, M. M. Novikov, V. G.; Grushin, A. S.

    2015-05-15

    The effect of strong thermal radiation on the structure of quasi-stationary laser ablation fronts is investigated under the assumption that all the laser flux is absorbed at the critical surface. Special attention is paid to adequate formulation of the boundary-value problem for a steady-state planar ablation flow. The dependence of the laser-to-x-ray conversion efficiency ϕ{sub r} on the laser intensity I{sub L} and wavelength λ{sub L} is analyzed within the non-equilibrium diffusion approximation for radiation transfer. The scaling of the main ablation parameters with I{sub L} and λ{sub L} in the strongly radiative regime 1−ϕ{sub r}≪1 is derived. It is demonstrated that strongly radiating ablation fronts develop a characteristic extended cushion of “radiation-soaked” plasma between the condensed ablated material and the critical surface, which can efficiently suppress perturbations from the instabilities at the critical surface.

  8. Gate controlled electronic transport in monolayer MoS{sub 2} field effect transistor

    SciTech Connect (OSTI)

    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.

  9. First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges

    SciTech Connect (OSTI)

    Zheng, X. H. Hao, H.; Lan, J.; Wang, X. L.; Shi, X. Q.; Zeng, Z.

    2014-08-21

    The electronic transport properties of molecular bridges constructed by C{sub 60} and B{sub 80} 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 C{sub 60}, monomer B{sub 80} is a good conductor arising from the charge transfer from the leads to the molecule, while the dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 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 (B{sub 80}){sub 2} and (C{sub 60}){sub 2} display poor conductivity, the heterogeneous dimer B{sub 80}C{sub 60} 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 (B{sub 80}){sub 2} and (C{sub 60}){sub 2} can be significantly improved by electron doping, for example, by doping C in (B{sub 80}){sub 2} and doping N in (C{sub 60}){sub 2}.

  10. Accurate determination of pair potentials for a C{sub w}H{sub x}N{sub y}O{sub z} system of molecules: A semiempirical method

    SciTech Connect (OSTI)

    Thiel, M. van; Ree, F.H.; Haselman, L.C.

    1995-03-01

    Statistical mechanical chemical equilibrium calculations of the properties of high-pressure high-temperature reactive C,H,N,O mixtures are made to derive an accurate self-consistent set of inter-molecular potentials for the product molecules. Previous theoretical efforts to predict such properties relied in part on Corresponding States theory and shock wave data of argon. More recent high-pressure Hugoniot measurements on a number of elements and molecules allow more accurate determination of the potentials of these materials, and explicit inclusion of additional dissociation products. The present discussion briefly reviews the previous analysis and the method used to produce a self-consistent set of potentials from shock data on N{sub 2}, O{sub 2}, H{sub 2}, NO, an N{sub 2} + O{sub 2} mixture, carbon, CO{sub 2}, and CO, as well as some simple explosive product mixtures from detonation of hexanitrobenzene, PETN, and a mixture of hydrazine nitrate, hydrazine and water. The results are tested using the data from an HMX explosive formulations. The effect of the non-equilibrium nature of carbon clusters is estimated using data for TNT as a standard to determine a nonequilibrium equation of state for carbon. The resulting parameter set is used in a survey of 27 explosives. For the subset that contains no fluorine or two-phase carbon effects the rms deviation from experimental detonation velocity is 1.2%.

  11. Tuning spin transport properties and molecular magnetoresistance through contact geometry

    SciTech Connect (OSTI)

    Ulman, Kanchan; Narasimhan, Shobhana; Sheikh Saqr Laboratory, ICMS, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 ; Delin, Anna; Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala; SeRC , KTH, SE-10044 Stockholm

    2014-01-28

    Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important quantity is the molecular magnetoresistance. In this work, we show that this parameter is very sensitive to the contact geometry. To demonstrate this, we perform ab initio calculations, combining the non-equilibrium Green's function method with density functional theory, on a dithienylethene molecule placed between spin-polarized nickel leads of varying geometries. We find that, in general, the magnetoresistance is significantly higher when the contact is made to sharp tips than to flat surfaces. Interestingly, this holds true for both resonant and tunneling conduction regimes, i.e., when the molecule is in its “closed” and “open” conformations, respectively. We find that changing the lead geometry can increase the magnetoresistance by up to a factor of ∼5. We also introduce a simple model that, despite requiring minimal computational time, can recapture our ab initio results for the behavior of magnetoresistance as a function of bias voltage. This model requires as its input only the density of states on the anchoring atoms, at zero bias voltage. We also find that the non-resonant conductance in the open conformation of the molecule is significantly impacted by the lead geometry. As a result, the ratio of the current in the closed and open conformations can also be tuned by varying the geometry of the leads, and increased by ∼400%.

  12. Molecular simulation study of role of polymer–particle interactions in the strain-dependent viscoelasticity of elastomers (Payne effect)

    SciTech Connect (OSTI)

    Chen, Yulong; Li, Ziwei; Wen, Shipeng; Zhang, Liqun; Yang, Qingyuan E-mail: LiuL@mail.buct.edu.cn; Zhong, Chongli; Liu, Li E-mail: LiuL@mail.buct.edu.cn

    2014-09-14

    The strain-amplitude dependence of viscoelastic behavior of model crosslinked elastomers containing various concentrations of spherical nanoparticles (NPs) was studied by non-equilibrium molecular dynamics simulation. All the filler NPs were in monodispersed state and the interactions between these particles were purely repulsive. The polymer–particle interactions were attractive and their interaction energies were tuned in a broad range. Through the computational study, many important features of the behavior of particle-reinforced elastomers observed in experiments, including the Payne effect, were successfully reproduced. It was shown that the magnitude of the Payne effect was found to depend on the polymer–particle interaction and the filler loading. By examining the microstructures of the simulation systems and their evolution during oscillatory shear, four different mechanisms for the role of the polymer–particle interactions in the Payne effect were revealed that consist of the debonding of polymer chains from NP surfaces, the breakage of polymer-shell-bridged NP network, the rearrangement of the NPs in the network into different layers and the shear-induced yielding of the rigid polymer shell in-between neighboring NPs.

  13. Reactivity transients during a blowdown in a MSIV (Main Steam Isolation Valves) closure ATWS (Anticipated Transients Without Scram)

    SciTech Connect (OSTI)

    Cheng, H.S.; Diamond, D.J.

    1988-01-01

    The objectives of this work are to study the consequences of the reactivity transients during a blowdown in an ATWS event with closure of the Main Steam Isolation Valves (MSIV), and to evaluate the effect of the LPCI (Low Pressure Coolant Injection) system and the sensitivity of plant response to the feedback coefficients. The present work was performed with the BNL Plant Analyzer (BPA). The BPA is a on-line, interactive BWR system code which models the non-homogeneous, non-equilibrium two-phase flow with a drift flux mixture model, the reactor kinetics with a point kinetic model, the thermal conduction with an integral method, and the control and plant protection systems with modern control theory. It also models the balance of plant (BOP) as well as the Mark I containment of a BWR/4. Thus, the BPA is a comprehensive engineering plant analyzer transients as well as accidents (e.g., ATWS and Small Break Loss of Coolant Accidents).

  14. Fe-rich ejecta in the supernova remnant G352.70.1 with Suzaku

    SciTech Connect (OSTI)

    Sezer, A.; Gk, F.

    2014-07-20

    In this work, we present results from a ?201.6 ks observation of G352.70.1 using the X-ray Imaging Spectrometer on board Suzaku X-ray Observatory. The X-ray emission from the remnant is well described by two-temperature thermal models of non-equilibrium ionization with variable abundances with a column density of N{sub H} ? 3.3 10{sup 22} cm{sup 2}. The soft component is characterized by an electron temperature of kT{sub e} ? 0.6 keV, an ionization timescale of ? ? 3.4 10{sup 11} cm{sup 3} s, and enhanced Si, S, Ar, and Ca abundances. The hard component has kT{sub e} ? 4.3 keV, ? ? 8.8 10{sup 9} cm{sup 3} s, and enhanced Fe abundance. The elemental abundances of Si, S, Ar, Ca, and Fe are found to be significantly higher than the solar values that confirm the presence of ejecta. We detected strong Fe K-shell emission and determined its origin to be the ejecta for the first time. The detection of Fe ejecta with a lower ionization timescale favors a Type Ia origin for this remnant.

  15. Scattering mechanisms in shallow undoped Si/SiGe quantum wells

    SciTech Connect (OSTI)

    Laroche, D.; Nielsen, E.; Lu, T. M.; Huang, S.-H.; Chuang, Y.; Li, J.-Y. Liu, C. W.

    2015-10-15

    We report the magneto-transport study and scattering mechanism analysis of a series of increasingly shallow Si/SiGe quantum wells with depth ranging from ∼ 100 nm to ∼ 10 nm away from the heterostructure surface. The peak mobility increases with depth, suggesting that charge centers near the oxide/semiconductor interface are the dominant scattering source. The power-law exponent of the electron mobility versus density curve, μ ∝ n{sup α}, is extracted as a function of the depth of the Si quantum well. At intermediate densities, the power-law dependence is characterized by α ∼ 2.3. At the highest achievable densities in the quantum wells buried at intermediate depth, an exponent α ∼ 5 is observed. We propose and show by simulations that this increase in the mobility dependence on the density can be explained by a non-equilibrium model where trapped electrons smooth out the potential landscape seen by the two-dimensional electron gas.

  16. Scattering mechanisms in shallow undoped Si/SiGe quantum wells

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Laroche, Dominique; Huang, S. -H.; Nielsen, Erik; Chuang, Y.; Li, J. -Y.; Liu, C. W.; Lu, Tzu -Ming

    2015-10-07

    We report the magneto-transport study and scattering mechanism analysis of a series of increasingly shallow Si/SiGe quantum wells with depth ranging from ~ 100 nm to ~ 10 nm away from the heterostructure surface. The peak mobility increases with depth, suggesting that charge centers near the oxide/semiconductor interface are the dominant scattering source. The power-law exponent of the electron mobility versus density curve, μ ∝ nα, is extracted as a function of the depth of the Si quantum well. At intermediate densities, the power-law dependence is characterized by α ~ 2.3. At the highest achievable densities in the quantum wellsmore » buried at intermediate depth, an exponent α ~ 5 is observed. Lastly, we propose and show by simulations that this increase in the mobility dependence on the density can be explained by a non-equilibrium model where trapped electrons smooth out the potential landscape seen by the two-dimensional electron gas.« less

  17. Steady-state heat transport: Ballistic-to-diffusive with Fourier's law

    SciTech Connect (OSTI)

    Maassen, Jesse Lundstrom, Mark

    2015-01-21

    It is generally understood that Fourier's law does not describe ballistic phonon transport, which is important when the length of a material is similar to the phonon mean-free-path. Using an approach adapted from electron transport, we demonstrate that Fourier's law and the heat equation do capture ballistic effects, including temperature jumps at ideal contacts, and are thus applicable on all length scales. Local thermal equilibrium is not assumed, because allowing the phonon distribution to be out-of-equilibrium is important for ballistic and quasi-ballistic transport. The key to including the non-equilibrium nature of the phonon population is to apply the proper boundary conditions to the heat equation. Simple analytical solutions are derived, showing that (i) the magnitude of the temperature jumps is simply related to the material properties and (ii) the observation of reduced apparent thermal conductivity physically stems from a reduction in the temperature gradient and not from a reduction in actual thermal conductivity. We demonstrate how our approach, equivalent to Fourier's law, easily reproduces results of the Boltzmann transport equation, in all transport regimes, even when using a full phonon dispersion and mean-free-path distribution.

  18. Scattering mechanisms in shallow undoped Si/SiGe quantum wells

    SciTech Connect (OSTI)

    Laroche, Dominique; Huang, S. -H.; Nielsen, Erik; Chuang, Y.; Li, J. -Y.; Liu, C. W.; Lu, Tzu -Ming

    2015-10-07

    We report the magneto-transport study and scattering mechanism analysis of a series of increasingly shallow Si/SiGe quantum wells with depth ranging from ~ 100 nm to ~ 10 nm away from the heterostructure surface. The peak mobility increases with depth, suggesting that charge centers near the oxide/semiconductor interface are the dominant scattering source. The power-law exponent of the electron mobility versus density curve, μ ∝ nα, is extracted as a function of the depth of the Si quantum well. At intermediate densities, the power-law dependence is characterized by α ~ 2.3. At the highest achievable densities in the quantum wells buried at intermediate depth, an exponent α ~ 5 is observed. Lastly, we propose and show by simulations that this increase in the mobility dependence on the density can be explained by a non-equilibrium model where trapped electrons smooth out the potential landscape seen by the two-dimensional electron gas.

  19. Synchronization in Complex Oscillator Networks and Smart Grids

    SciTech Connect (OSTI)

    Dorfler, Florian; Chertkov, Michael; Bullo, Francesco

    2012-07-24

    The emergence of synchronization in a network of coupled oscillators is a fascinating topic in various scientific disciplines. A coupled oscillator network is characterized by a population of heterogeneous oscillators and a graph describing the interaction among them. It is known that a strongly coupled and sufficiently homogeneous network synchronizes, but the exact threshold from incoherence to synchrony is unknown. Here we present a novel, concise, and closed-form condition for synchronization of the fully nonlinear, non-equilibrium, and dynamic network. Our synchronization condition can be stated elegantly in terms of the network topology and parameters, or equivalently in terms of an intuitive, linear, and static auxiliary system. Our results significantly improve upon the existing conditions advocated thus far, they are provably exact for various interesting network topologies and parameters, they are statistically correct for almost all networks, and they can be applied equally to synchronization phenomena arising in physics and biology as well as in engineered oscillator networks such as electric power networks. We illustrate the validity, the accuracy, and the practical applicability of our results in complex networks scenarios and in smart grid applications.

  20. Slip length crossover on a graphene surface

    SciTech Connect (OSTI)

    Liang, Zhi; Keblinski, Pawel

    2015-04-07

    Using equilibrium and non-equilibrium molecular dynamics simulations, we study the flow of argon fluid above the critical temperature in a planar nanochannel delimited by graphene walls. We observe that, as a function of pressure, the slip length first decreases due to the decreasing mean free path of gas molecules, reaches the minimum value when the pressure is close to the critical pressure, and then increases with further increase in pressure. We demonstrate that the slip length increase at high pressures is due to the fact that the viscosity of fluid increases much faster with pressure than the friction coefficient between the fluid and the graphene. This behavior is clearly exhibited in the case of graphene due to a very smooth potential landscape originating from a very high atomic density of graphene planes. By contrast, on surfaces with lower atomic density, such as an (100) Au surface, the slip length for high fluid pressures is essentially zero, regardless of the nature of interaction between fluid and the solid wall.

  1. High-temperature phase transformation in Cr added TiAl base alloy

    SciTech Connect (OSTI)

    Abe, E.; Niinobe, K.; Nobuki, M.; Nakamura, M.; Tsujimoto, T.

    1999-07-01

    The authors have investigated a microstructure evolution of a Ti-48Al-3.5Cr (in at.%) alloy at high-temperatures ({gt} 1,473K). In the alloy annealed at 1673K for 1.8ks, followed by air-cooling, a characteristic microstructure with a feathery fashion was uniformly formed. From a cooling-rate-controlling study, it was found that formation of the feathery structure is accomplished during continuous cooling from 1673K to 1573K, within the {alpha} + {gamma} two-phase region. Transmission electron microscopy revealed that the feathery structure is composed of lamellar colonies (5--10{micro}m) which are crystallographically tilted slightly (a few degree) with their neighbors. A surprising fact is that lamellae in each colony are mostly the {gamma} phase with few {alpha}{sub 2} phase less than 5% in volume. This suggests that the feathery structure is a metastable product and has not resulted from the {alpha} {r{underscore}arrow} {alpha} + {gamma} transformation above 1,573 K. Instead, the feathery structure formation should be attributed to the non-equilibrium {alpha} {r{underscore}arrow} {gamma} transformation which occurs at high-temperatures with a small degree of supercooling. The authors discuss this interesting phase transformation in terms of the {alpha} {r{underscore}arrow} {gamma} massive transformation, based on the continuous-cooling-transformation (CCT) diagram constructed for the present alloy.

  2. Performance analysis of boron nitride embedded armchair graphene nanoribbon metaloxidesemiconductor field effect transistor with Stone Wales defects

    SciTech Connect (OSTI)

    Chanana, Anuja; Sengupta, Amretashis; Mahapatra, Santanu

    2014-01-21

    We study the performance of a hybrid Graphene-Boron Nitride armchair nanoribbon (a-GNR-BN) n-MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p + 1, and 3p + 2 of a-GNR-BN with BN atoms embedded on either side (2, 4, and 6 BN) on the GNR. Material properties like band gap, effective mass, and density of states of these H-passivated structures are evaluated using the Density Functional Theory. Using these material parameters, self-consistent Poisson-Schrodinger simulations are carried out under the Non Equilibrium Green's Function formalism to calculate the ballistic n-MOSFET device characteristics. For a hybrid nanoribbon of width ?5?nm, the simulated ON current is found to be in the range of 265??A280??A with an ON/OFF ratio 7.1 10{sup 6}7.4 10{sup 6} for a V{sub DD}?=?0.68?V corresponding to 10?nm technology node. We further study the impact of randomly distributed Stone Wales (SW) defects in these hybrid structures and only 2.5% degradation of ON current is observed for SW defect density of 3.18%.

  3. Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation

    SciTech Connect (OSTI)

    Liu, M. [Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing100190 (China); Department of Physics, University of Chinese Academy of Sciences, Beijing 100049 (China); Qiu, L., E-mail: qiulin111@sina.com, E-mail: jzzhengxinghua@163.com; Zheng, X. H., E-mail: qiulin111@sina.com, E-mail: jzzhengxinghua@163.com; Zhu, J.; Tang, D. W. [Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing100190 (China)

    2014-09-07

    In this article, molecular dynamics simulation was performed to study the heat transport in secondary particles chain of silica aerogel. The two adjacent particles as the basic heat transport unit were modelled to characterize the heat transfer through the calculation of thermal resistance and vibrational density of states (VDOS). The total thermal resistance of two contact particles was predicted by non-equilibrium molecular dynamics simulations (NEMD). The defects were formed by deleting atoms in the system randomly first and performing heating and quenching process afterwards to achieve the DLCA (diffusive limited cluster-cluster aggregation) process. This kind of treatment showed a very reasonable prediction of thermal conductivity for the silica aerogels compared with the experimental values. The heat transport was great suppressed as the contact length increased or defect concentration increased. The constrain effect of heat transport was much significant when contact length fraction was in the small range (<0.5) or the defect concentration is in the high range (>0.5). Also, as the contact length increased, the role of joint thermal resistance played in the constraint of heat transport was increasing. However, the defect concentration did not affect the share of joint thermal resistance as the contact length did. VDOS of the system was calculated by numerical method to characterize the heat transport from atomic vibration view. The smaller contact length and greater defect concentration primarily affected the longitudinal acoustic modes, which ultimately influenced the heat transport between the adjacent particles.

  4. Coherent orbital waves during an Ultrafast Photo-induced Isulator-metal Transition in a magnetoresistive manganite

    SciTech Connect (OSTI)

    ULTRAS-INFM-CNR Dipartimento di Fisica, Politecnico di Milano, Italy; Department of Physics - Cavalleri Group, Clarendon Laboratory, University of Oxford, U.K.; Correlated Electron Research Center, Tsukuba, Japan; Schoenlein, Robert William; Polli, D.; Rini, M.; Wall, S.; Schoenlein, R.W.; Tomioka, Y.; Tokura, Y.; Cerullo, G.; Cavalleri, A.

    2007-06-01

    Photo-excitation can drive strongly correlated electron insulators into competing conducting phases1,2, resulting in giant and ultrafast changes of their electronic and magnetic properties. The underlying non-equilibrium dynamics involve many degrees of freedom at once, whereby sufficiently short optical pulses can trigger the corresponding collective modes of the solid along temporally coherent pathways. The characteristic frequencies of these modes range between the few GHz of acoustic vibrations3 to the tens or even hundreds of THz for purely electronic excitations. Virtually all experiments so far have used 100 fs or longer pulses, detecting only comparatively slow lattice dynamics4,5. Here, we use sub-10-fs optical pulses to study the photo-induced insulator-metal transition in the magneto-resistive manganite Pr0.7Ca0.3MnO3. At room temperature, we find that the time-dependent pathway towards the metallic phase is accompanied by coherent 31 THz oscillations of the optical reflectivity, significantly faster than all lattice vibrations. These high-frequency oscillations are suggestive of coherent orbital waves6,7, crystal-field excitations triggered here by impulsive stimulated Raman scattering. Orbital waves are likely to be initially localized to the small polarons of this room-temperature manganite, coupling to other degrees of freedom at longer times, as photo-domains coalesce into a metallic phase.

  5. How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics

    SciTech Connect (OSTI)

    Nguyen, Triet S.; Nanguneri, Ravindra; Parkhill, John

    2015-04-07

    It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a remarkable equation of motion which shows that in order to reach equilibrium properly, rates of electron transitions depend on the density matrix. Even though the bath drives the electrons towards a Boltzmann distribution, hole blocking factors in our equation of motion cause the electronic populations to relax to a Fermi-Dirac distribution. These factors are an old concept, but we show how they can be derived with a combination of time-dependent perturbation theory and the extended normal ordering of Mukherjee and Kutzelnigg for a general electronic state. The resulting non-equilibrium kinetic equations generalize the usual Redfield theory to many-electron systems, while ensuring that the orbital occupations remain between zero and one. In numerical applications of our equations, we show that relaxation rates of molecules are not constant because of the blocking effect. Other applications to model atomic chains are also presented which highlight the importance of treating both dephasing and relaxation. Finally, we show how the bath localizes the electron density matrix.

  6. Elementary model of severe plastic deformation by KoBo process

    SciTech Connect (OSTI)

    Gusak, A.; Storozhuk, N.; Danielewski, M. Korbel, A.; Bochniak, M.

    2014-01-21

    Self-consistent model of generation, interaction, and annihilation of point defects in the gradient of oscillating stresses is presented. This model describes the recently suggested method of severe plastic deformation by combination of pressure and oscillating rotations of the die along the billet axis (KoBo process). Model provides the existence of distinct zone of reduced viscosity with sharply increased concentration of point defects. This zone provides the high extrusion velocity. Presented model confirms that the Severe Plastic Deformation (SPD) in KoBo may be treated as non-equilibrium phase transition of abrupt drop of viscosity in rather well defined spatial zone. In this very zone, an intensive lateral rotational movement proceeds together with generation of point defects which in self-organized manner make rotation possible by the decrease of viscosity. The special properties of material under KoBo version of SPD can be described without using the concepts of nonequilibrium grain boundaries, ballistic jumps and amorphization. The model can be extended to include different SPD processes.

  7. On the use of the double floating probe method to infer the difference between the electron and the heavy particles temperatures in an atmospheric pressure, vortex-stabilized nitrogen plasma jet

    SciTech Connect (OSTI)

    Prevosto, L. Mancinelli, B. R.; Kelly, H.; Instituto de Fsica del Plasma , Departamento de Fsica, Facultad de Ciencias Exactas y Naturales Ciudad Universitaria Pab. I, 1428 Buenos Aires

    2014-05-15

    Sweeping double probe measurements in an atmospheric pressure direct current vortex-stabilized plasma jet are reported (plasma conditions: 100 A discharge current, N{sub 2} gas flow rate of 25 Nl/min, thoriated tungsten rod-type cathode, copper anode with 5 mm inner diameter). The interpretation of the double probe characteristic was based on a generalization of the standard double floating probe formulae for non-uniform plasmas coupled to a non-equilibrium plasma composition model. Perturbations caused by the current to the probe together with collisional and thermal processes inside the probe perturbed region were taken into account. Radial values of the average electron and heavy particle temperatures as well as the electron density were obtained. The calculation of the temperature values did not require any specific assumption about a temperature relationship between different particle species. An electron temperature of 10?900 900 K, a heavy particle temperature of 9300 900 K, and an electron density of about 3.5 10{sup 22} m{sup ?3} were found at the jet centre at 3.5 mm downstream from the torch exit. Large deviations from kinetic equilibrium were found toward the outer border of the plasma jet. These results showed good agreement with those previously reported by the authors by using a single probe technique. The calculations have shown that this method is particularly useful for studying spraying-type plasma torches operated at power levels of about 15 kW.

  8. Exposure to As, Cd and Pb-mixture impairs myelin and axon development in rat brain, optic nerve and retina

    SciTech Connect (OSTI)

    Rai, Nagendra Kumar; Ashok, Anushruti; Rai, Asit; Tripathi, Sachin; Nagar, Geet Kumar; Mitra, Kalyan; Bandyopadhyay, Sanghamitra

    2013-12-01

    Arsenic (As), lead (Pb) and cadmium (Cd) are the major metal contaminants of ground water in India. We have reported the toxic effect of their mixture (metal mixture, MM), at human relevant doses, on developing rat astrocytes. Astrocyte damage has been shown to be associated with myelin disintegration in CNS. We, therefore, hypothesized that the MM would perturb myelinating white matter in cerebral cortex, optic nerve (O.N.) and retina. We observed modulation in the levels of myelin and axon proteins, such as myelin basic protein (MBP), proteolipid protein, 2?-, 3?-cyclic-nucleotide-3?-phosphodiesterase, myelin-associated glycoprotein and neurofilament (NF) in the brain of developing rats. Dose and time-dependent synergistic toxic effect was noted. The MBP- and NF-immunolabeling, as well as luxol-fast blue (LFB) staining demonstrated a reduction in the area of intact myelin-fiber, and an increase in vacuolated axons, especially in the corpus-callosum. Transmission electron microscopy (TEM) of O.N. revealed a reduction in myelin thickness and axon-density. The immunolabeling with MBP, NF, and LFB staining in O.N. supported the TEM data. The hematoxylin and eosin staining of retina displayed a decrease in the thickness of nerve-fiber, plexiform-layer, and retinal ganglion cell (RGC) count. Investigating the mechanism revealed a loss in glutamine synthetase activity in the cerebral cortex and O.N., and a fall in the brain derived neurotrophic factor in retina. An enhanced apoptosis in MBP, NF and Brn3b-containing cells justified the diminution in myelinating axons in CNS. Our findings for the first time indicate white matter damage by MM, which may have significance in neurodevelopmental-pediatrics, neurotoxicology and retinal-cell biology. - Highlights: As, Cd and Pb-mixture, at human relevant dose, demyelinate developing rat CNS. The attenuation in myelin and axon is synergistic. The optic nerve and brain demonstrate reduced glutamine synthetase. The retina

  9. Competing Effects Of Electronic And Nuclear Energy Loss On Microstructural Evolution In Ionic-covalent Materials

    SciTech Connect (OSTI)

    Zhang, Yanwen; Varga, Tamas; Ishimaru, Manabu; Edmondson, P. D.; Xue, H.; Liu, Peng; Moll, Sandra; Hardiman, Christopher M.; Shannon, Steven; Weber, William J.

    2014-05-01

    Ever increasing energy needs have raised the demands for advanced fuels and cladding materials that withstand the extreme radiation environments with improved accident tolerance over a long period of time. Ceria (CeO2) is a well known ionic conductor that is isostructural with urania and plutonia-based nuclear fuels. In the context of nuclear fuels, immobilization and transmutation of actinides, CeO2 is a model system for radiation effect studies. Covalent silicon carbide (SiC) is a candidate for use as structural material in fusion, cladding material for fission reactors, and an inert matrix for the transmutation of plutonium and other radioactive actinides. Understanding microstructural change of these ionic-covalent materials to irradiation is important for advanced nuclear energy systems. While displacements from nuclear energy loss may be the primary contribution to damage accumulation in a crystalline matrix and a driving force for the grain boundary evolution in nanostructured materials, local non-equilibrium disorder and excitation through electronic While displacements from nuclear energy loss may be the primary contribution to damage accumulation in a crystalline matrix and a driving force for the grain boundary evolution in nanostructured materials, local non-equilibrium disorder and excitation through electronic energy loss may, however, produce additional damage or anneal pre-existing defect. At intermediate transit energies where electronic and nuclear energy losses are both significant, synergistic, additive or competitive processes may evolve that affect the dynamic response of materials to irradiation. The response of crystalline and nanostructured CeO2 and SiC to ion irradiation are studied under different nuclear and electronic stopping powers to describe some general material response in this transit energy regime. Although fast radiation-induced grain growth in CeO2 is evident with no phase transformation, different fluence and dose dependence

  10. Oxygen Transport Ceramic Membranes

    SciTech Connect (OSTI)

    S. Bandopadhyay; T. Nithyanantham; X.-D Zhou; Y-W. Sin; H.U. Anderson; Alan Jacobson; C.A. Mims

    2005-08-01

    The present quarterly report describes some of the investigations on the structural properties of dense OTM bars provided by Praxair and studies on newer composition of Ti doped LSF. In the previous research, the reference point of oxygen occupancy was determined and verified. In the current research, the oxygen occupancy was investigated at 1200 C as a function of oxygen activity and compared with that at 1000 C. The cause of bumps at about 200 C was also investigated by using different heating and cooling rates during TGA. The fracture toughness of LSFT and dual phase membranes at room temperature is an important mechanical property. Vicker's indentation method was used to evaluate this toughness. Through this technique, a K{sub Ic} (Mode-I Fracture Toughness) value is attained by means of semi-empirical correlations between the indentation load and the length of the cracks emanating from the corresponding Vickers indentation impression. In the present investigation, crack propagation behavior was extensively analyzed in order to understand the strengthening mechanisms involved in the non-transforming La based ceramic composites. Cracks were generated using Vicker's indenter and used to identify and evaluate the toughening mechanisms involved. Preliminary results of an electron microscopy study of the origin of the slow kinetics on reduction of ferrites have been obtained. The slow kinetics appear to be related to a non-equilibrium reduction pathway that initially results in the formation of iron particles. At long times, equilibrium can be reestablished with recovery of the perovskite phase. Modeling of the isotopic transients on operating membranes (LSCrF-2828 at 900 C) and a ''frozen'' isotope profile have been analyzed in conjunction with a 1-D model to reveal the gradient in oxygen diffusivity through the membrane under conditions of high chemical gradients.

  11. Oxygen Transport Ceramic Membranes

    SciTech Connect (OSTI)

    S. Bandopadhyay; T. Nithyanantham; X.-D Zhou; Y-W. Sin; H.U. Anderson; Alan Jacobson; C.A. Mims

    2005-11-01

    The present quarterly report describes some of the investigations on the structural properties of dense OTM bars provided by Praxair and studies on newer composition of Ti doped LSF. In the current research, the electrical conductivity and Seebeck coefficient were measured as a function of temperature in air. Based on these measurements, the charge carrier concentration, net acceptor dopant concentration, activation energy of conduction and mobility were estimated. The studies on the fracture toughness of the LSFT and dual phase membranes at room temperature have been completed and reported previously. The membranes that are exposed to high temperatures at an inert and a reactive atmosphere undergo many structural and chemical changes which affects the mechanical properties. To study the effect of temperature on the membranes when exposed to an inert environment, the membranes (LAFT and Dual phase) were heat treated at 1000 C in air and N{sub 2} atmosphere and hardness and fracture toughness of the membranes were studied after the treatment. The indentation method was used to find the fracture toughness and the effect of the heat treatment on the mechanical properties of the membranes. Further results on the investigation of the origin of the slow kinetics on reduction of ferrites have been obtained. The slow kinetics appears to be related to a non-equilibrium reduction pathway that initially results in the formation of iron particles. At long times, equilibrium can be reestablished with recovery of the perovskite phase. 2-D modeling of oxygen movement has been undertaken in order to fit isotope data. The model will serve to study ''frozen'' profiles in patterned or composite membranes.

  12. Oxygen Transport Ceramic Membranes

    SciTech Connect (OSTI)

    S. Bandopadhyay; T. Nithyanantham; X.-D Zhou; Y-W. Sin; H.U. Anderson; Alan Jacobson; C.A. Mims

    2005-02-01

    The present quarterly report describes some of the investigations on the structural properties of dense OTM bars provided by Praxair and studies on newer composition of Ti doped LSF. The in situ electrical conductivity and Seebeck coefficient measurements were made on LSFT at 1000 and 1200 C over the oxygen activity range from air to 10{sup -15} atm. The electrical conductivity measurements exhibited a p to n type transition at an oxygen activity of 1 x 10{sup -10} at 1000 C and 1 x 10{sup -6} at 1200 C. Thermogravimetric studies were also carried out over the same oxygen activities and temperatures. Based on the results of these measurements, the chemical and mechanical stability range of LSFT were determined and defect structure was established. The studies on the fracture toughness of the LSFT and dual phase membranes exposed to air and N{sub 2} at 1000 C was done and the XRD and SEM analysis of the specimens were carried out to understand the structural and microstructural changes. The membranes that are exposed to high temperatures at an inert and a reactive atmosphere undergo many structural and chemical changes which affect the mechanical properties. A complete transformation of fracture behavior was observed in the N{sub 2} treated LSFT samples. Further results to investigate the origin of the slow kinetics on reduction of ferrites have been obtained. The slow kinetics appear to be related to a non-equilibrium reduction pathway that initially results in the formation of iron particles. At long times, equilibrium can be reestablished with recovery of the perovskite phase. Recent results on transient kinetic data are presented. The 2-D modeling of oxygen movement has been undertaken in order to fit isotope data. The model is used to study ''frozen'' profiles in patterned or composite membranes.

  13. Comparison of parameter sensitivities between a laboratory and field scale model of uranium transport in a dual domain, distributed-rate reactive system

    SciTech Connect (OSTI)

    Greskowiak, Janek; Prommer, Henning; Liu, Chongxuan; Post, Vincent; Ma, Rui; Zheng, Chunmiao; Zachara, John M.

    2010-09-16

    A laboratory-derived conceptual and numerical model for U(VI) transport at the Hanford 300A site, Washington, USA, was applied to a range of field-scale scenarios of different complexity to systematically evaluate model parameter sensitivities. The model, originally developed from column experiment data, included distributed-rate surface complexation kinetics of U(VI), aqueous speciation, and physical non-equilibrium transport processes. A rigorous parameter sensitivity analysis was carried out with respect to different state variables: concentrations, mass fluxes, total mass and spatial moments of dissolved U(VI) for laboratory systems, and various simulation scenarios that represented the field-scale characteristics at the Hanford 300A site. The field-scenarios accounted for transient groundwater flow and variable geochemical conditions driven by frequent water level changes of the nearby Columbia River. Simulations indicated that the transient conditions significantly affected U(VI) plume migration at the site. The parameter sensitivities were largely similar between the laboratory and field scale systems. Where differences existed, they were shown to result from differing degrees of U(VI) adsorption disequilibrium caused by hydraulic or hydrogeochemical conditions. Adorption disequilibrium was found to differ (i) between short duration peak flow events at the field scale and much longer flow events in the laboratory, (ii) for changing groundwater chemical compositions due to river water intrusion, and (iii) for different sampling locations at the field scale. Parameter sensitivities were also found to vary with respect to the different investigated state variables. An approach is demonstrated that elucidates the most important parameters of a laboratory-scale model that must constrained in both the laboratory and field for meaningful field application.

  14. A method for the direct numerical simulation of hypersonic boundary-layer instability with finite-rate chemistry

    SciTech Connect (OSTI)

    Marxen, Olaf, E-mail: olaf.marxen@vki.ac.be [Center for Turbulence Research, Building 500, Stanford University, Stanford, CA 94305-3035 (United States) [Center for Turbulence Research, Building 500, Stanford University, Stanford, CA 94305-3035 (United States); Aeronautics and Aerospace Department, von Karman Institute for Fluid Dynamics, Chausse de Waterloo, 72, 1640 Rhode-St-Gense (Belgium); Magin, Thierry E. [Aeronautics and Aerospace Department, von Karman Institute for Fluid Dynamics, Chausse de Waterloo, 72, 1640 Rhode-St-Gense (Belgium)] [Aeronautics and Aerospace Department, von Karman Institute for Fluid Dynamics, Chausse de Waterloo, 72, 1640 Rhode-St-Gense (Belgium); Shaqfeh, Eric S.G.; Iaccarino, Gianluca [Center for Turbulence Research, Building 500, Stanford University, Stanford, CA 94305-3035 (United States)] [Center for Turbulence Research, Building 500, Stanford University, Stanford, CA 94305-3035 (United States)

    2013-12-15

    A new numerical method is presented here that allows to consider chemically reacting gases during the direct numerical simulation of a hypersonic fluid flow. The method comprises the direct coupling of a solver for the fluid mechanical model and a library providing the physio-chemical model. The numerical method for the fluid mechanical model integrates the compressible NavierStokes equations using an explicit time advancement scheme and high-order finite differences. This NavierStokes code can be applied to the investigation of laminar-turbulent transition and boundary-layer instability. The numerical method for the physio-chemical model provides thermodynamic and transport properties for different gases as well as chemical production rates, while here we exclusively consider a five species air mixture. The new method is verified for a number of test cases at Mach 10, including the one-dimensional high-temperature flow downstream of a normal shock, a hypersonic chemical reacting boundary layer in local thermodynamic equilibrium and a hypersonic reacting boundary layer with finite-rate chemistry. We are able to confirm that the diffusion flux plays an important role for a high-temperature boundary layer in local thermodynamic equilibrium. Moreover, we demonstrate that the flow for a case previously considered as a benchmark for the investigation of non-equilibrium chemistry can be regarded as frozen. Finally, the new method is applied to investigate the effect of finite-rate chemistry on boundary layer instability by considering the downstream evolution of a small-amplitude wave and comparing results with those obtained for a frozen gas as well as a gas in local thermodynamic equilibrium.

  15. SCDAP/RELAP5 Modeling of Fluid Heat Transfer and Flow Losses Through Porous Debris in a Light Water Reactor

    SciTech Connect (OSTI)

    Harvego, Edwin Allan; Siefken, Larry James

    2000-04-01

    The SCDAP/RELAP5 code is being developed at the Idaho National Engineering and Environmental Laboratory under the primary sponsorship of the U.S. Nuclear Regulatory Commission (NRC) to provide best-estimate transient simulations of light water reactor coolant systems during severe accidents. This paper describes the modeling approach used in the SCDAP/RELAP5 code to calculate fluid heat transfer and flow losses through porous debris that has accumulated in the vessel lower head and core regions during the latter stages of a severe accident. The implementation of heat transfer and flow loss correlations into the code is discussed, and calculations performed to assess the validity of the modeling approach are described. The different modes of heat transfer in porous debris include: (1) forced convection to liquid, (2) forced convection to gas, (3) nucleate boiling, (4) transition boiling, (5) film boiling, and (6) transition from film boiling to convection to vapor. The correlations for flow losses in porous debris include frictional and form losses. The correlations for flow losses were integrated into the momentum equations in the RELAP5 part of the code. Since RELAP5 is a very general non-homogeneous non-equilibrium thermal-hydraulics code, the resulting modeling methodology is applicable to a wide range of debris thermal-hydraulic conditions. Assessment of the SCDAP/RELAP5 debris bed thermal-hydraulic models included comparisons with experimental measurements and other models available in the open literature. The assessment calculations, described in the paper, showed that SCDAP/RELAP5 is capable of calculating the heat transfer and flow losses occurring in porous debris regions that may develop in a light water reactor during a severe accident.

  16. SCDAP/RELAP5 modeling of fluid heat transfer and flow losses through porous debris in a light water reactor

    SciTech Connect (OSTI)

    E. A. Harvego; L. J. Siefken

    2000-04-02

    The SCDAP/RELAP5 code is being developed at the Idaho National Engineering and Environmental Laboratory under the primary sponsorship of the U.S. Nuclear Regulatory Commission (NRC) to provide best-estimate transient simulations of light water reactor coolant systems during severe accidents. This paper describes the modeling approach used in the SCDAP/RELAP5 code to calculate fluid heat transfer and flow losses through porous debris that has accumulated in the vessel lower head and core regions during the latter stages of a severe accident. The implementation of heat transfer and flow loss correlations into the code is discussed, and calculations performed to assess the validity of the modeling approach are described. The different modes of heat transfer in porous debris include: (1) forced convection to liquid, (2) forced convection to gas, (3) nucleate boiling, (4) transition boiling, (5) film boiling, and (6) transition from film boiling to convection to vapor. The correlations for flow losses in porous debris include frictional and form losses. The correlations for flow losses were integrated into the momentum equations in the RELAP5 part of the code. Since RELAP5 is a very general non-homogeneous non-equilibrium thermal-hydraulics code, the resulting modeling methodology is applicable to a wide range of debris thermal-hydraulic conditions. Assessment of the SCDAP/RELAP5 debris bed thermal-hydraulic models included comparisons with experimental measurements and other models available in the open literature. The assessment calculations, described in the paper, showed that SCDAP/RELAP5 is capable of calculating the heat transfer and flow losses occurring in porous debris regions that may develop in a light water reactor during a severe accident.

  17. MRI of Heterogeneous Hydrogenation Reactions Using Parahydrogen Polarization

    SciTech Connect (OSTI)

    Burt, Scott R; Burt, Scott R.

    2008-06-25

    The power of magnetic resonance imaging (MRI) is its ability to image the internal structure of optically opaque samples and provide detailed maps of a variety of important parameters, such as density, diffusion, velocity and temperature. However, one of the fundamental limitations of this technique is its inherent low sensitivity. For example, the low signal to noise ratio (SNR) is particularly problematic for imaging gases in porous materials due to the low density of the gas and the large volume occluded by the porous material. This is unfortunate, as many industrially relevant chemical reactions take place at gas-surface interfaces in porous media, such as packed catalyst beds. Because of this severe SNR problem, many techniques have been developed to directly increase the signal strength. These techniques work by manipulating the nuclear spin populations to produce polarized} (i.e., non-equilibrium) states with resulting signal strengths that are orders of magnitude larger than those available at thermal equilibrium. This dissertation is concerned with an extension of a polarization technique based on the properties of parahydrogen. Specifically, I report on the novel use of heterogeneous catalysis to produce parahydrogen induced polarization and applications of this new technique to gas phase MRI and the characterization of micro-reactors. First, I provide an overview of nuclear magnetic resonance (NMR) and how parahydrogen is used to improve the SNR of the NMR signal. I then present experimental results demonstrating that it is possible to use heterogeneous catalysis to produce parahydrogen-induced polarization. These results are extended to imaging void spaces using a parahydrogen polarized gas. In the second half of this dissertation, I demonstrate the use of parahydrogen-polarized gas-phase MRI for characterizing catalytic microreactors. Specifically, I show how the improved SNR allows one to map parameters important for characterizing the heat and mass

  18. Direct Observations of Austenite, Bainite and Martensite Formation During Arc Welding of 1045 Steel using Time Resolved X-Ray Diffraction

    SciTech Connect (OSTI)

    Elmer, J; Palmer, T; Babu, S; Zhang, W; DebRoy, T

    2004-02-17

    In-situ Time Resolved X-Ray Diffraction (TRXRD) experiments were performed during stationary gas tungsten arc (GTA) welding of AISI 1045 C-Mn steel. These synchrotron-based experiments tracked, in real time, phase transformations in the heat-affected zone of the weld under rapid heating and cooling conditions. The diffraction patterns were recorded at 100 ms intervals, and were later analyzed using diffraction peak profile analysis to determine the relative fraction of ferrite ({alpha}) and austenite ({gamma}) phases in each diffraction pattern. Lattice parameters and diffraction peak widths were also measured throughout the heating and cooling cycle of the weld, providing additional information about the phases that were formed. The experimental results were coupled with a thermofluid weld model to calculate the weld temperatures, allowing time-temperature transformation kinetics of the {alpha} {yields} {gamma} phase transformation to be evaluated. During heating, complete austenitization was observed in the heat affected zone of the weld and the kinetics of the {alpha} {yields} {gamma} phase transformation were modeled using a Johnson-Mehl-Avrami (JMA) approach. The results from the 1045 steel weld were compared to those of a 1005 low carbon steel from a previous study. Differences in austenitization rates of the two steels were attributed to differences in the base metal microstructures, particularly the relative amounts of pearlite and the extent of the allotriomorphic ferrite phase. During weld cooling, the austenite transformed to a mixture of bainite and martensite. In situ diffraction was able to distinguish between these two non-equilibrium phases based on differences in their lattice parameters and their transformation rates, resulting in the first real time x-ray diffraction observations of bainite and martensite formation made during welding.

  19. Microstructure evolution in the fusion welding of heat-treatable Al-Cu-Li alloys. Ph.D. Thesis

    SciTech Connect (OSTI)

    Hou, K.

    1994-01-01

    Aluminum alloys 2090 and 2195 and Al-2.5Cu were welded autogenously using the gas tungsten-arc (GTA) and CO2 laser beam (LB) welding processes. Relationships between microstructure and mechanical properties in the fusion zone (FZ) and the heat-affected zone (HAZ) in both the as-welded and the postweld heat-treated conditions were studied. Solute segregation due to non-equilibrium solidification in the FZ and its effect on precipitation after postweld aging was quantitatively investigated. After aging treatment, precipitates were found surrounding eutectic regions where higher solute content was measured. Fast cooling LB weld exhibited narrower solute enriched regions and narrower precipitate segregation zones (PSZ`s) adjacent to the eutectic. A partial recovery of strength and hardness in the FZ`s was achieved by postweld aging at 160 C and 190 C for 16 hours. A higher Li/Cu ratio in 2090 promoted the formation of uniformly distributed delta(prime) precipitates in the as-welded HAZ. An evident reduction in the FZ ductility occurred in the 2195 LB welds due to the existence of porosity and shrinkage cavities, and the constraint effect from narrower FZ`s. GTA welds in both 2090 and 2195 alloys exhibited a hardness recovery in the near HAZ, which was not obvious in the LB welds. Postweld aging enhanced this hardness variation. Overaging, dissolution and reprecipitation of various strengthening precipitates occurred in the different regions of the HAZ, and consequently induced the hardness variation. Higher heat inputs increased the HAZ width and enhanced the hardness increase in the near HAZ. Aged HAZ microstructure was affected by the precipitation in the as-welded condition. The formation of Li-containing precipitates in the GTA HAZ, especially alpha(prime) in Li-lean 2195, consumed Li from the matrix. Consequently, the precipitation of T1 was affected.

  20. Nanoscale chemical and mechanical characterization of thin films:sum frequency generation (SFG) vibrational spectroscopy at buriedinterfaces

    SciTech Connect (OSTI)

    Kweskin, S.J.

    2006-05-19

    Sum frequency generation (SFG) surface vibrational spectroscopy was used to characterize interfaces pertinent to current surface engineering applications, such as thin film polymers and novel catalysts. An array of advanced surface science techniques like scanning probe microscopy (SPM), x-ray photoelectron spectroscopy (XPS), gas chromatography (GC) and electron microscopy were used to obtain experimental measurements complementary to SFG data elucidating polymer and catalyst surface composition, surface structure, and surface mechanical behavior. Experiments reported in this dissertation concentrate on three fundamental questions: (1) How does the interfacial molecular structure differ from that of the bulk in real world applications? (2) How do differences in chemical environment affect interface composition or conformation? (3) How do these changes correlate to properties such as mechanical or catalytic performance? The density, surface energy and bonding at a solid interface dramatically alter the polymer configuration, physics and mechanical properties such as surface glass transition, adhesion and hardness. The enhanced sensitivity of SFG at the buried interface is applied to three systems: a series of acrylates under compression, the compositions and segregation behavior of binary polymer polyolefin blends, and the changes in surface structure of a hydrogel as a function of hydration. In addition, a catalytically active thin film of polymer coated nanoparticles is investigated to evaluate the efficacy of SFG to provide in situ information for catalytic reactions involving small mass adsorption and/or product development. Through the use of SFG, in situ total internal reflection (TIR) was used to increase the sensitivity of SFG and provide the necessary specificity to investigate interfaces of thin polymer films and nanostructures previously considered unfeasible. The dynamic nature of thin film surfaces is examined and it is found that the non-equilibrium

  1. Deep thermal infrared imaging of HR 8799 bcde: new atmospheric constraints and limits on a fifth planet

    SciTech Connect (OSTI)

    Currie, Thayne; Cloutier, Ryan; Jayawardhana, Ray; Burrows, Adam; Girard, Julien H.; Fukagawa, Misato; Sorahana, Satoko; Kuchner, Marc; Kenyon, Scott J.; Madhusudhan, Nikku; Itoh, Yoichi; Matsumura, Soko; Pyo, Tae-Soo

    2014-11-10

    We present new L' (3.8 ?m) and Br? (4.05 ?m) data and reprocessed archival L' data for the young, planet-hosting star HR 8799 obtained with Keck/NIRC2, VLT/NaCo, and Subaru/IRCS. We detect all four HR 8799 planets in each data set at a moderate to high signal-to-noise ratio (S/N ? 6-15). We fail to identify a fifth planet, 'HR 8799 f', at r < 15 AU at a 5? confidence level: one suggestive, marginally significant residual at 0.''2 is most likely a point-spread function artifact. Assuming companion ages of 30 Myr and the Baraffe planet cooling models, we rule out an HR 8799 f with a mass of 5 M{sub J} (7 M{sub J} ), 7 M{sub J} (10 M{sub J} ), or 12 M{sub J} (13 M{sub J} ) at r {sub proj} ? 12 AU, 9 AU, and 5 AU, respectively. All four HR 8799 planets have red early T dwarf-like L' [4.05] colors, suggesting that their spectral energy distributions peak in between the L' and M' broadband filters. We find no statistically significant difference in HR 8799 cde's color. Atmosphere models assuming thick, patchy clouds appear to better match HR 8799 bcde's photometry than models assuming a uniform cloud layer. While non-equilibrium carbon chemistry is required to explain HR 8799 b and c's photometry/spectra, evidence for it from HR 8799 d and e's photometry is weaker. Future, deep-IR spectroscopy/spectrophotometry with the Gemini Planet Imager, SCExAO/CHARIS, and other facilities may clarify whether the planets are chemically similar or heterogeneous.

  2. From thermoelectric bulk to nanomaterials: Current progress for Bi 2 Te 3 and CoSb 3: From thermoelectric bulk to nanomaterials

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Peranio, N.; Eibl, O.; Bäßler, S.; Nielsch, K.; Klobes, B.; Hermann, R. P.; Daniel, M.; Albrecht, M.; Görlitz, H.; Pacheco, V.; et al

    2015-10-29

    We synthesized Bi2Te3 and CoSb3 based nanomaterials and their thermoelectric, structural, and vibrational properties analyzed to assess and reduce ZT-limiting mechanisms. The same preparation and/or characterization methods were applied in the different materials systems. Single-crystalline, ternary p-type Bi15Sb29Te56, and n-type Bi38Te55Se7 nanowires with power factors comparable to nanostructured bulkmaterialswere prepared by potential-pulsed electrochemical deposition in a nanostructured Al2O3 matrix. p-type Sb2Te3, n-type Bi2Te3, and n-type CoSb3 thin films were grown at room temperature using molecular beam epitaxy and were subsequently annealed at elevated temperatures. It yielded polycrystalline, single phase thin films with optimized charge carrier densities. In CoSb3 thin filmsmore » the speed of sound could be reduced by filling the cage structure with Yb and alloying with Fe yielded p-type material. Bi2(Te0.91Se0.09)3/SiC and (Bi0.26Sb0.74)2Te3/SiC nanocomposites with low thermal conductivities and ZT values larger than 1 were prepared by spark plasma sintering. Nanostructure, texture, chemical composition, as well as electronic and phononic excitations were investigated by X-ray diffraction, nuclear resonance scattering, inelastic neutron scattering, M ossbauer spectroscopy, and transmission electron microscopy. Furthermore, for Bi2Te3 materials, ab-initio calculations together with equilibrium and non-equilibrium molecular dynamics simulations for point defects yielded their formation energies and their effect on lattice thermal conductivity, respectively. Current advances in thermoelectric Bi2Te3 and CoSb3 based nanomaterials are summarized. Advanced synthesis and characterization methods and theoreticalmodelingwere combined to assess and reduce ZT-limiting mechanisms in these materials.« less

  3. Relative brightness of the O{sup +}({sup 2} D-{sup 2} P) doublets in low-energy aurorae

    SciTech Connect (OSTI)

    Whiter, D. K.; Lanchester, B. S.; Gustavsson, B.; Jallo, N. I. B.; Jokiaho, O.; Dahlgren, H.; Ivchenko, N.

    2014-12-10

    The ratio of the emission line doublets from O{sup +} at 732.0 nm (I {sub 732}) and 733.0 nm (I {sub 733}) has been measured in auroral conditions of low-energy electron precipitation from Svalbard (78.°20 north, 15.°83 east). Accurate determination of R = I {sub 732}/I {sub 733} provides a powerful method for separating the density of the O{sup +} {sup 2} P{sub 1} {sub /2,3} {sub /2}{sup o} levels in modeling of the emissions from the doublets. A total of 383 spectra were included from the winter of 2003-2004. The value obtained is R = I {sub 732}/I {sub 733} = 1.38 ± 0.02, which is higher than theoretical values for thermal equilibrium in fully ionized plasma, but is lower than reported measurements by other authors in similar auroral conditions. The continuity equations for the densities of the two levels are solved for different conditions, in order to estimate the possible variations of R. The results suggest that the production of ions in the two levels from O ({sup 3} P {sub 1}) and O ({sup 3} P {sub 2}) does not follow the statistical weights, unlike astrophysical calculations for plasmas in nebulae. The physics of auroral impact ionization may account for this difference, and therefore for the raised value of R. In addition, the auroral solution of the densities of the ions, and thus of the value of R, is sensitive to the temperature of the neutral atmosphere. Although the present work is a statistical study, it shows that it is necessary to determine whether there are significant variations in the ratio resulting from non-equilibrium conditions, from auroral energy deposition, large electric fields, and changes in temperature and composition.

  4. The mass spectrum of the first stars

    SciTech Connect (OSTI)

    Susa, Hajime; Tominaga, Nozomu; Hasegawa, Kenji

    2014-09-01

    We perform cosmological hydrodynamics simulations with non-equilibrium primordial chemistry to obtain 59 minihalos that host first stars. The obtained minihalos are used as the initial conditions of local three-dimensional radiation hydrodynamics simulations to investigate the formation of the first stars. We find that two-thirds of the minihalos host multiple stars, while the other third has single stars. The mass of the stars found in our simulations are in the range of 1 M {sub ☉} ≲ M ≲ 300 M {sub ☉}, peaking at several× 10 M {sub ☉}. Most of the very massive stars of ≳ 140 M {sub ☉} are born as single stars, although not all of the single stars are very massive. We also find a few stars of ≲ 1 M {sub ☉} that are kicked by the gravitational three body interactions to the position distant from the center of mass. The frequency that a star forming minihalo contains a binary system is ∼50%. We also investigate the abundance pattern of the stellar remnants by summing up the contributions from the first stars in the simulations. Consequently, the pattern is compatible with that of the low metallicity damped Lyα systems or the extremely metal-poor (EMP) stars, if the mass spectrum obtained in our experiment is shifted to the low mass side by 0.2 dex. If we consider the case that an EMP star is born in the remnant of the individual minihalo without mixing with others, the chemical signature of the pair instability supernova is more prominent, because most of them are born as single stars.

  5. Hot plasma associated with a coronal mass ejection

    SciTech Connect (OSTI)

    Landi, E. [Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Miralles, M. P.; Raymond, J. C. [Harvard-Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, MA 02138 (United States); Hara, H. [National Astronomical Observatory of Japan, Osawa, Mitaka, Tokyo 181-8588 (Japan)

    2013-11-20

    We analyze coordinated observations from the EUV Imaging Spectrometer (EIS) and X-Ray Telescope (XRT) on board Hinode of an X-ray Plasma Ejection (XPE) that occurred during the coronal mass ejection (CME) event of 2008 April 9. The XPE was trailing the CME core from behind, following the same trajectory, and could be identified both in EIS and XRT observations. Using the EIS spectrometer, we have determined the XPE plasma parameters, measuring the electron density, thermal distribution, and elemental composition. We have found that the XPE composition and electron density were very similar to those of the pre-event active region plasma. The XPE temperature was higher, and its thermal distribution peaked at around 3 MK; also, typical flare lines were absent from EIS spectra, indicating that any XPE component with temperatures in excess of 5 MK was likely either faint or absent. We used XRT data to investigate the presence of hotter plasma components in the XPE that could have gone undetected by EIS and found thatif at all presentthese components have small emission measure values and their temperature is in the 8-12.5 MK range. The very hot plasma found in earlier XPE observations obtained by Yohkoh seems to be largely absent in this CME, although plasma ionization timescales may lead to non-equilibrium ionization effects that could make bright lines from ions formed in a 10 MK plasma not detectable by EIS. Our results supersede the XPE findings of Landi et al., who studied the same event with older response functions for the XRT Al-poly filter; the differences in the results stress the importance of using accurate filter response functions.

  6. Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Caskey, Christopher M.; Holder, Aaron; Shulda, Sarah; Christensen, Steven T.; Diercks, David; Schwartz, Craig P.; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; et al

    2016-04-12

    Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin filmmore » experiments indicate that this novel material is N-deficient SnN with tin in the mixed II/IV valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of the metastable material. In addition to reporting on the discovery of the simple binary SnN compound, this study illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.« less

  7. Investigation of the physical and numerical foundations of two-fluid representation of sodium boiling with applications to LMFBR experiments

    SciTech Connect (OSTI)

    No, H.C.; Kazimi, M.S.

    1983-03-01

    This work involves the development of physical models for the constitutive relations of a two-fluid, three-dimensional sodium boiling code, THERMIT-6S. The code is equipped with a fluid conduction model, a fuel pin model, and a subassembly wall model suitable for stimulating LMFBR transient events. Mathematically rigorous derivations of time-volume averaged conservation equations are used to establish the differential equations of THERMIT-6S. These equations are then discretized in a manner identical to the original THERMIT code. A virtual mass term is incorporated in THERMIT-6S to solve the ill-posed problem. Based on a simplified flow regime, namely cocurrent annular flow, constitutive relations for two-phase flow of sodium are derived. The wall heat transfer coefficient is based on momentum-heat transfer analogy and a logarithmic law for liquid film velocity distribution. A broad literature review is given for two-phase friction factors. It is concluded that entrainment can account for some of the discrepancies in the literature. Mass and energy exchanges are modelled by generalization of the turbulent flux concept. Interfacial drag coefficients are derived for annular flows with entrainment. Code assessment is performed by simulating three experiments for low flow-high power accidents and one experiment for low flow/low power accidents in the LMFBR. While the numerical results for pre-dryout are in good agreement with the data, those for post-dryout reveal the need for improvement of the physical models. The benefits of two-dimensional non-equilibrium representation of sodium boiling are studied.

  8. Clouds and Chemistry in the Atmosphere of Extrasolar Planet HR8799b

    SciTech Connect (OSTI)

    Barman, T S; Macintosh, B A; Konopacky, Q M; Marois, C

    2011-03-21

    Using the integral field spectrograph OSIRIS, on the Keck II telescope, broad near-infrared H and K-band spectra of the young exoplanet HR8799b have been obtained. In addition, six new narrow-band photometric measurements have been taken across the H and K bands. These data are combined with previously published photometry for an analysis of the planet's atmospheric properties. Thick photospheric dust cloud opacity is invoked to explain the planet's red near-IR colors and relatively smooth near-IR spectrum. Strong water absorption is detected, indicating a Hydrogen-rich atmosphere. Only weak CH{sub 4} absorption is detected at K band, indicating efficient vertical mixing and a disequilibrium CO/CH{sub 4} ratio at photospheric depths. The H-band spectrum has a distinct triangular shape consistent with low surface gravity. New giant planet atmosphere models are compared to these data with best fitting bulk parameters, T{sub eff} = 1100K {+-} 100 and log(g) = 3.5 {+-} 0.5 (for solar composition). Given the observed luminosity (log L{sub obs}/L{sub {circle_dot}} {approx} -5.1), these values correspond to a radius of 0.75 R{sub Jup{sub 0.12}{sup +0.17}} and mass {approx} 0.72 M{sub Jup{sub -0.6}{sup +2.6}} - strikingly inconsistent with interior/evolution models. Enhanced metallicity (up to {approx} 10 x that of the Sun) along with thick clouds and non-equilibrium chemistry are likely required to reproduce the complete ensemble of spectroscopic and photometric data and the low effective temperatures (< 1000K) required by the evolution models.

  9. PROCEEDINGS OF RIKEN/BNL RESEARCH CENTER WORKSHOP, EQUILIBRIUM AND NON-EQUILIBRIM ASPECTS OF HOT, DENSE QCD, VOLUME 28.

    SciTech Connect (OSTI)

    De Vega, H.J.; Boyanovsky, D.

    2000-07-17

    The Relativistic Heavy Ion Collider (RHIC) at Brookhaven, beginning operation this year, and the Large Hadron Collider (LHC) at CERN, beginning operation {approximately}2005, will provide an unprecedented range of energies and luminosities that will allow us to probe the Gluon-Quark plasma. At RHIC and LHC, at central rapidity typical estimates of energy densities and temperatures are e * 1-10 GeV/fm3 and T0 * 300 - 900 MeV. Such energies are well above current estimates for the GQ plasma. Initially, this hot, dense plasma is far from local thermal equilibrium, making the theoretical study of transport phenomena, kinetic and chemical equilibration in dense and hot plasmas, and related issues a matter of fundamental importance. During the last few years a consistent framework to study collective effects in the Gluon-Quark plasma, and a microscopic description of transport in terms of the hard thermal (and dense) loops resummation program has emerged. This approach has the potential of providing a microscopic formulation of transport, in the regime of temperatures and densities to be achieved at RHIC and LHC. A parallel development over the last few years has provided a consistent formulation of non-equilibrium quantum field theory that provides a real-time description of phenomena out of equilibrium. Novel techniques including non-perturbative approaches and the dynamical renormalization group techniques lead to new insights into transport and relaxation. A deeper understanding of collective.excitations and transport phenomena in the GQ plasma could lead to recognize novel potential experimental signatures. New insights into small-c physics reveals a striking similarity between small-c and hard thermal loops, and novel real-time numerical simulations have recently studied the parton distributions and their thermalizations in the initial stages of a heavy ion collision.

  10. PROCEEDINGS OF RIKEN/BNL RESEARCH CENTER WORKSHOP, EQUILIBRIUM AND NON-EQUILIBRIM ASPECTTS OF HOT, DENSE QCD, VOLUME 28.

    SciTech Connect (OSTI)

    DE VEGA,H.J.; BOYANOVSKY,D.

    2000-07-17

    The Relativistic Heavy Ion Collider (RHIC) at Brookhaven, beginning operation this year, and the Large Hadron Collider (LHC) at CERN, beginning operation {approximately}2005, will provide an unprecedented range of energies and luminosities that will allow us to probe the Gluon-Quark plasma. At RHIC and LHC, at central rapidity typical estimates of energy densities and temperatures are e * 1-10 GeV/fm3 and T0 * 300 - 900 MeV. Such energies are well above current estimates for the GQ plasma. Initially, this hot, dense plasma is far from local thermal equilibrium, making the theoretical study of transport phenomena, kinetic and chemical equilibration in dense and hot plasmas, and related issues a matter of fundamental importance. During the last few years a consistent framework to study collective effects in the Gluon-Quark plasma, and a microscopic description of transport in terms of the hard thermal (and dense) loops resummation program has emerged. This approach has the potential of providing a microscopic formulation of transport, in the regime of temperatures and densities to be achieved at RHIC and LHC. A parallel development over the last few years has provided a consistent formulation of non-equilibrium quantum field theory that provides a real-time description of phenomena out of equilibrium. Novel techniques including non-perturbative approaches and the dynamical renormalization group techniques lead to new insights into transport and relaxation. A deeper understanding of collective.excitations and transport phenomena in the GQ plasma could lead to recognize novel potential experimental signatures. New insights into small-c physics reveals a striking similarity between small-c and hard thermal loops, and novel real-time numerical simulations have recently studied the parton distributions and their thermalizations in the initial stages of a heavy ion collision.

  11. Probability density function method for variable-density pressure-gradient-driven turbulence and mixing

    SciTech Connect (OSTI)

    Bakosi, Jozsef; Ristorcelli, Raymond J

    2010-01-01

    Probability density function (PDF) methods are extended to variable-density pressure-gradient-driven turbulence. We apply the new method to compute the joint PDF of density and velocity in a non-premixed binary mixture of different-density molecularly mixing fluids under gravity. The full time-evolution of the joint PDF is captured in the highly non-equilibrium flow: starting from a quiescent state, transitioning to fully developed turbulence and finally dissipated by molecular diffusion. High-Atwood-number effects (as distinguished from the Boussinesq case) are accounted for: both hydrodynamic turbulence and material mixing are treated at arbitrary density ratios, with the specific volume, mass flux and all their correlations in closed form. An extension of the generalized Langevin model, originally developed for the Lagrangian fluid particle velocity in constant-density shear-driven turbulence, is constructed for variable-density pressure-gradient-driven flows. The persistent small-scale anisotropy, a fundamentally 'non-Kolmogorovian' feature of flows under external acceleration forces, is captured by a tensorial diffusion term based on the external body force. The material mixing model for the fluid density, an active scalar, is developed based on the beta distribution. The beta-PDF is shown to be capable of capturing the mixing asymmetry and that it can accurately represent the density through transition, in fully developed turbulence and in the decay process. The joint model for hydrodynamics and active material mixing yields a time-accurate evolution of the turbulent kinetic energy and Reynolds stress anisotropy without resorting to gradient diffusion hypotheses, and represents the mixing state by the density PDF itself, eliminating the need for dubious mixing measures. Direct numerical simulations of the homogeneous Rayleigh-Taylor instability are used for model validation.

  12. Mesoscale Benchmark Demonstration Problem 1: Mesoscale Simulations of Intra-granular Fission Gas Bubbles in UO2 under Post-irradiation Thermal Annealing

    SciTech Connect (OSTI)

    Li, Yulan; Hu, Shenyang Y.; Montgomery, Robert; Gao, Fei; Sun, Xin; Tonks, Michael; Biner, Bullent; Millet, Paul; Tikare, Veena; Radhakrishnan, Balasubramaniam; Andersson , David

    2012-04-11

    A study was conducted to evaluate the capabilities of different numerical methods used to represent microstructure behavior at the mesoscale for irradiated material using an idealized benchmark problem. The purpose of the mesoscale benchmark problem was to provide a common basis to assess several mesoscale methods with the objective of identifying the strengths and areas of improvement in the predictive modeling of microstructure evolution. In this work, mesoscale models (phase-field, Potts, and kinetic Monte Carlo) developed by PNNL, INL, SNL, and ORNL were used to calculate the evolution kinetics of intra-granular fission gas bubbles in UO2 fuel under post-irradiation thermal annealing conditions. The benchmark problem was constructed to include important microstructural evolution mechanisms on the kinetics of intra-granular fission gas bubble behavior such as the atomic diffusion of Xe atoms, U vacancies, and O vacancies, the effect of vacancy capture and emission from defects, and the elastic interaction of non-equilibrium gas bubbles. An idealized set of assumptions was imposed on the benchmark problem to simplify the mechanisms considered. The capability and numerical efficiency of different models are compared against selected experimental and simulation results. These comparisons find that the phase-field methods, by the nature of the free energy formulation, are able to represent a larger subset of the mechanisms influencing the intra-granular bubble growth and coarsening mechanisms in the idealized benchmark problem as compared to the Potts and kinetic Monte Carlo methods. It is recognized that the mesoscale benchmark problem as formulated does not specifically highlight the strengths of the discrete particle modeling used in the Potts and kinetic Monte Carlo methods. Future efforts are recommended to construct increasingly more complex mesoscale benchmark problems to further verify and validate the predictive capabilities of the mesoscale modeling

  13. THREE-DIMENSIONAL SIMULATIONS OF THE THERMAL X-RAY EMISSION FROM YOUNG SUPERNOVA REMNANTS INCLUDING EFFICIENT PARTICLE ACCELERATION

    SciTech Connect (OSTI)

    Ferrand, Gilles; Safi-Harb, Samar; Decourchelle, Anne E-mail: samar@physics.umanitoba.ca

    2012-11-20

    Supernova remnants (SNRs) are believed to be the major contributors to Galactic cosmic rays. The detection of non-thermal emission from SNRs demonstrates the presence of energetic particles, but direct signatures of protons and other ions remain elusive. If these particles receive a sizeable fraction of the explosion energy, the morphological and spectral evolution of the SNR must be modified. To assess this, we run three-dimensional hydrodynamic simulations of a remnant coupled with a nonlinear acceleration model. We obtain the time-dependent evolution of the shocked structure, impacted by the Rayleigh-Taylor hydrodynamic instabilities at the contact discontinuity and by the back-reaction of particles at the forward shock. We then compute the progressive temperature equilibration and non-equilibrium ionization state of the plasma, and its thermal emission in each cell. This allows us to produce the first realistic synthetic maps of the projected X-ray emission from the SNR. Plasma conditions (temperature and ionization age) can vary widely over the projected surface of the SNR, especially between the ejecta and the ambient medium owing to their different composition. This demonstrates the need for spatially resolved spectroscopy. We find that the integrated emission is reduced with particle back-reaction, with the effect being more significant for the highest photon energies. Therefore, different energy bands, corresponding to different emitting elements, probe different levels of the impact of particle acceleration. Our work provides a framework for the interpretation of SNR observations with current X-ray missions (Chandra, XMM-Newton, and Suzaku) and with upcoming X-ray missions (such as Astro-H).

  14. Center for Advanced Biofuel Systems (CABS) Final Report

    SciTech Connect (OSTI)

    Kutchan, Toni M.

    2015-12-02

    One of the great challenges facing current and future generations is how to meet growing energy demands in an environmentally sustainable manner. Renewable energy sources, including wind, geothermal, solar, hydroelectric, and biofuel energy systems, are rapidly being developed as sustainable alternatives to fossil fuels. Biofuels are particularly attractive to the U.S., given its vast agricultural resources. The first generation of biofuel systems was based on fermentation of sugars to produce ethanol, typically from food crops. Subsequent generations of biofuel systems, including those included in the CABS project, will build upon the experiences learned from those early research results and will have improved production efficiencies, reduced environmental impacts and decreased reliance on food crops. Thermodynamic models predict that the next generations of biofuel systems will yield three- to five-fold more recoverable energy products. To address the technological challenges necessary to develop enhanced biofuel systems, greater understanding of the non-equilibrium processes involved in solar energy conversion and the channeling of reduced carbon into biofuel products must be developed. The objective of the proposed Center for Advanced Biofuel Systems (CABS) was to increase the thermodynamic and kinetic efficiency of select plant- and algal-based fuel production systems using rational metabolic engineering approaches grounded in modern systems biology. The overall strategy was to increase the efficiency of solar energy conversion into oils and other specialty biofuel components by channeling metabolic flux toward products using advanced catalysts and sensible design:1) employing novel protein catalysts that increase the thermodynamic and kinetic efficiencies of photosynthesis and oil biosynthesis; 2) engineering metabolic networks to enhance acetyl-CoA production and its channeling towards lipid synthesis; and 3) engineering new metabolic networks for the

  15. Evolution of magnetic properties and microstructure of Hf2Co11B alloys

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    McGuire, Michael A.; Rios, Orlando

    2015-02-05

    Amorphous Hf2Co11B alloys produced by melt-spinning have been crystallized by annealing at 500-800 °C, and the products have been investigated using magnetization measurements, x-ray diffraction, and scanning electron microscopy. The results reveal the evolution of the phase fractions, microstructure, and magnetic properties with both annealing temperature and time. Crystallization of the phase denoted HfCo7, which is associated with the development of coercivity, occurs slowly at 500 °C. Annealing at intermediate temperatures produces mixed phase samples containing some of the HfCo7 phase with the highest values of remanent magnetization and coercivity. The equilibrium structure at 800 °C contains HfCo3B2, Hf6Co23 andmore » Co, and displays soft ferromagnetism. Maximum values for the remanent magnetization, intrinsic coercivity, and magnetic energy product among the samples are approximately 5.2 kG, 2.0 kOe, and 3.1 MGOe, respectively, which indicates that the significantly higher values observed in crystalline, melt-spun Hf2Co11B ribbons are a consequence of the non-equilibrium solidification during the melt-spinning process. Application of high magnetic fields during annealing is observed to strongly affect the microstructural evolution, which may provide access to higher performance materials in Zr/Hf-Co hard ferromagnets. The crystal structure of HfCo7 and the related Zr analogues is unknown, and without knowledge of atomic positions powder diffraction cannot distinguish among proposed unit cells and symmetries found in the literature.« less

  16. Suzaku monitoring of hard X-ray emission from ? Carinae over a single binary orbital cycle

    SciTech Connect (OSTI)

    Hamaguchi, Kenji; Corcoran, Michael F.; Yuasa, Takayuki; Ishida, Manabu; Pittard, Julian M.; Russell, Christopher M. P.

    2014-11-10

    The Suzaku X-ray observatory monitored the supermassive binary system ? Carinae 10 times during the whole 5.5 yr orbital cycle between 2005 and 2011. This series of observations presents the first long-term monitoring of this enigmatic system in the extremely hard X-ray band between 15 and 40 keV. During most of the orbit, the 15-25 keV emission varied similarly to the 2-10 keV emission, indicating an origin in the hard energy tail of the kT ? 4 keV wind-wind collision (WWC) plasma. However, the 15-25 keV emission declined only by a factor of three around periastron when the 2-10 keV emission dropped by two orders of magnitude due probably to an eclipse of the WWC plasma. The observed minimum in the 15-25 keV emission occurred after the 2-10 keV flux had already recovered by a factor of ?3. This may mean that the WWC activity was strong, but hidden behind the thick primary stellar wind during the eclipse. The 25-40 keV flux was rather constant through the orbital cycle, at the level measured with INTEGRAL in 2004. This result may suggest a connection of this flux component to the ?-ray source detected in this field. The helium-like Fe K? line complex at ?6.7 keV became strongly distorted toward periastron as seen in the previous cycle. The 5-9 keV spectra can be reproduced well with a two-component spectral model, which includes plasma in collision equilibrium and a plasma in non-equilibrium ionization (NEI) with ? ? 10{sup 11} cm{sup 3} s{sup 1}. The NEI plasma increases in importance toward periastron.

  17. Efficiency of plasma actuator ionization in shock wave modification in a rarefied supersonic flow over a flat plate

    SciTech Connect (OSTI)

    Joussot, Romain; Lago, Viviana; Parisse, Jean-Denis

    2014-12-09

    This paper describes experimental and numerical investigations focused on the shock wave modification, induced by a dc glow discharge, of a Mach 2 flow under rarefied regime. The model under investigation is a flat plate equipped with a plasma actuator composed of two electrodes. The glow discharge is generated by applying a negative potential to the upstream electrode, enabling the creation of a weakly ionized plasma. The natural flow (i.e. without the plasma) exhibits a thick laminar boundary layer and a shock wave with a hyperbolic shape. Images of the flow obtained with an ICCD camera revealed that the plasma discharge induces an increase in the shock wave angle. Thermal effects (volumetric, and at the surface) and plasma effects (ionization, and thermal non-equilibrium) are the most relevant processes explaining the observed modifications. The effect induced by the heating of the flat plate surface is studied experimentally by replacing the upstream electrode by a heating element, and numerically by modifying the thermal boundary condition of the model surface. The results show that for a similar temperature distribution over the plate surface, modifications induced by the heating element are lower than those produced by the plasma. This difference shows that other effects than purely thermal effects are involved with the plasma actuator. Measurements of the electron density with a Langmuir probe highlight the fact that the ionization degree plays an important role into the modification of the flow. The gas properties, especially the isentropic exponent, are indeed modified by the plasma above the actuator and upstream the flat plate. This leads to a local modification of the flow conditions, inducing an increase in the shock wave angle.

  18. RADIATION CHEMISTRY 2010 GORDON RESEARCH CONFERENCE JULY 18-23

    SciTech Connect (OSTI)

    Thomas Orlando

    2010-07-23

    The 2010 Gordon Conference on Radiation Chemistry will present cutting edge research regarding the study of radiation-induced chemical transformations. Radiation Chemistry or 'high energy' chemistry is primarily initiated by ionizing radiation: i.e. photons or particles with energy sufficient to create conduction band electrons and 'holes', excitons, ionic and neutral free radicals, highly excited states, and solvated electrons. These transients often interact or 'react' to form products vastly different than those produced under thermal equilibrium conditions. The non-equilibrium, non-thermal conditions driving radiation chemistry exist in plasmas, star-forming regions, the outer solar system, nuclear reactors, nuclear waste repositories, radiation-based medical/clinical treatment centers and in radiation/materials processing facilities. The 2010 conference has a strong interdisciplinary flavor with focus areas spanning (1) the fundamental physics and chemistry involved in ultrafast (atto/femtosecond) energy deposition events, (2) radiation-induced processes in biology (particularly spatially resolved studies), (3) radiation-induced modification of materials at the nanoscale and cosmic ray/x-ray mediated processes in planetary science/astrochemistry. While the conference concentrates on fundamental science, topical applied areas covered will also include nuclear power, materials/polymer processing, and clinical/radiation treatment in medicine. The Conference will bring together investigators at the forefront of their field, and will provide opportunities for junior scientists and graduate students to present work in poster format or as contributors to the Young Investigator session. The program and format provides excellent avenues to promote cross-disciplinary collaborations.

  19. Kinetic-freezing and unfreezing of local-region fluctuations in a glass structure observed by heat capacity hysteresis

    SciTech Connect (OSTI)

    Aji, D. P. B.; Johari, G. P.

    2015-06-07

    Fluctuations confined to local regions in the structure of a glass are observed as the Johari-Goldstein (JG) relaxation. Properties of these regions and their atomic configuration are currently studied by relaxation techniques, by electron microscopy, and by high-energy X-ray scattering and extended x-ray absorption fine structure methods. One expects that these fluctuations (i) would kinetically freeze on cooling a glass, and the temperature coefficient of its enthalpy, dH/dT, would consequently show a gradual decrease with decrease in T, (ii) would kinetically unfreeze on heating the glass toward the glass-liquid transition temperature, T{sub g}, and dH/dT would gradually increase, and (iii) there would be a thermal hysteresis indicating the time and temperature dependence of the enthalpy. Since no such features have been found, thermodynamic consequences of these fluctuations are debated. After searching for these features in glasses of different types, we found it in one of the most stable metal alloy glasses of composition Pd{sub 40}Ni{sub 10}Cu{sub 30}P{sub 20}. On cooling from its T{sub g}, dH/dT decreased along a broad sigmoid-shape path as local-region fluctuations kinetically froze. On heating thereafter, dH/dT increased along a similar path as these fluctuations unfroze, and there is hysteresis in the cooling and heating paths, similar to that observed in the T{sub g}-endotherm range. After eliminating other interpretations, we conclude that local-region fluctuations seen as the JG relaxation in the non-equilibrium state of a glass contribute to its entropy, and we suggest conditions under which such fluctuations may be observed.

  20. Size- and structure-dependence of thermal and mechanical behaviors of single-crystalline and polytypic superlattice ZnS nanowires

    SciTech Connect (OSTI)

    Moon, Junghwan; Cho, Maenghyo; Zhou, Min

    2015-06-07

    Molecular dynamics (MD) simulations are carried out to study the thermal and mechanical behaviors of single-crystalline wurtzite (WZ), zinc-blende (ZB), and polytypic superlattice ZnS nanowires containing alternating WZ and ZB regions with thicknesses between 1.85?nm and 29.62?nm under tensile loading. The wires analyzed have diameters between 1.77?nm and 5.05?nm. The Green-Kubo method is used to calculate the thermal conductivity of the wires at different deformed states. A non-equilibrium MD approach is used to analyze the thermal transport behavior at the interfaces between different structural regions in the superlattice nanowires (SLNWs). The Young's modulus and thermal conductivity of ZB nanowires are approximately 2%12% and 23%35% lower than those of WZ nanowires, respectively. The lower initial residual compressive stress due to higher irregularity of surface atoms causes the Young's modulus of ZB nanowires to be lower. The dependence of the thermal conductivity on structure comes from differences in phonon group velocities associated with the different wires. The thermal conductivity of polytypic superlattice nanowires is up to 55% lower than that of single-crystalline nanowires, primarily because of phonon scattering at the interfaces and the resulting lower effective phonon mean free paths for each structural region. As the periodic lengths (1.8529.62?nm) and specimen lengths (14.8159.24?nm) of SLNWs decrease, these effects become more pronounced, causing the thermal conductivity to further decrease by up to 30%.

  1. Colloid and ionic tracer migration within SRS sediments: Final summary

    SciTech Connect (OSTI)

    Strom, R.N.; Seaman, J.C.; Bertsch, P.M.; Miller, W.P.

    1996-04-09

    The generation of a stable colloidal suspension in geologic materials has a number of environmental implications. Mobile colloids may act as vectors for the transport of adsorbed contaminants through soils and within aquifers and can cause serious problems related to well monitoring and formation permeability in an injections well system. Colloid-facilitated transport has been implicated in the migration of contaminants from seepage basins on the Department of Energy`s Savannah River Site (SRS) at a rate greater than was predicted in two- phase transport models. From 1955 to 1988, seepage basins overlying the water-table aquifer received acidic wastes containing high levels of Na+ and nitric acid, as well as trace radionuclides and metals from the nuclear materials processing facilities. Numerical simulations predicted that metal contaminants would not reach the water table, but measurable quantities of these contaminants have been detected in monitoring wells down gradient from the basins. Lack of agreement between predicted and observed contaminant migration in this and other studies has been attributed to both local non equilibrium situation, preferential flow paths within the geologic material, and to transport of the contaminant in association with a mobile solid phase, i.e. dispersed colloids. Additionally, the association of contaminants with a mobile colloidal phase has important ramifications for groundwater sampling on SRS intended to evaluate the potential environmental hazards of a given contaminant. As part of the F- and H-Area reclamation project, the Department of Energy has proposed the capture and treatment of the contaminant plume followed by reinjection of the treated water into the water table and upper confined aquifers. (Abstract Truncated)

  2. Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling

    SciTech Connect (OSTI)

    Borg, Matthew K. [Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ (United Kingdom)] [Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ (United Kingdom); Lockerby, Duncan A., E-mail: duncan.lockerby@warwick.ac.uk [School of Engineering, University of Warwick, Coventry CV4 7AL (United Kingdom); Reese, Jason M., E-mail: jason.reese@strath.ac.uk [Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ (United Kingdom)

    2013-12-15

    We present a new hybrid method for simulating dense fluid systems that exhibit multiscale behaviour, in particular, systems in which a NavierStokes model may not be valid in parts of the computational domain. We apply molecular dynamics as a local microscopic refinement for correcting the NavierStokes constitutive approximation in the bulk of the domain, as well as providing a direct measurement of velocity slip at bounding surfaces. Our hybrid approach differs from existing techniques, such as the heterogeneous multiscale method (HMM), in some fundamental respects. In our method, the individual molecular solvers, which provide information to the macro model, are not coupled with the continuum grid at nodes (i.e. point-wise coupling), instead coupling occurs over distributed heterogeneous fields (here referred to as field-wise coupling). This affords two major advantages. Whereas point-wise coupled HMM is limited to regions of flow that are highly scale-separated in all spatial directions (i.e. where the state of non-equilibrium in the fluid can be adequately described by a single strain tensor and temperature gradient vector), our field-wise coupled HMM has no such limitations and so can be applied to flows with arbitrarily-varying degrees of scale separation (e.g. flow from a large reservoir into a nano-channel). The second major advantage is that the position of molecular elements does not need to be collocated with nodes of the continuum grid, which means that the resolution of the microscopic correction can be adjusted independently of the resolution of the continuum model. This in turn means the computational cost and accuracy of the molecular correction can be independently controlled and optimised. The macroscopic constraints on the individual molecular solvers are artificial body-force distributions, used in conjunction with standard periodicity. We test our hybrid method on the Poiseuille flow problem for both Newtonian (Lennard-Jones) and non

  3. XMM-Newton and Chandra observations of the ejecta-dominated mixed-morphology galactic supernova remnant G352.7–0.1

    SciTech Connect (OSTI)

    Pannuti, Thomas G.; Napier, Jared P.; Kargaltsev, Oleg; Brehm, Derek E-mail: jpnapier@moreheadstate.edu E-mail: brehm.derek@gmail.com

    2014-02-20

    We present a spatial and spectral X-ray analysis of the Galactic supernova remnant (SNR) G352.7–0.1 using archival data from observations made with the XMM-Newton X-ray Observatory and the Chandra X-ray Observatory. Prior X-ray observations of this SNR had revealed a thermal center-filled morphology that contrasts with a shell-like radio morphology, thus establishing G352.7–0.1 as a member of the class of Galactic SNRs known as mixed-morphology SNRs (MMSNRs). Our study confirms that the X-ray emission comes from the SNR interior and must be ejecta dominated. Spectra obtained with XMM-Newton may be fit satisfactorily with a single thermal component (namely a non-equilibrium ionization component with enhanced abundances of silicon and sulfur). In contrast, spectra extracted by Chandra from certain regions of the SNR cannot always be fit by a single thermal component. For those regions, a second thermal component with solar abundances or two thermal components with different temperatures and thawed silicon and sulfur abundances (respectively) can generate a statistically acceptable fit. We argue that the former scenario is more physically plausible: on the basis of parameters of our spectral fits, we calculate physical parameters including X-ray emitting mass (∼45 M {sub ☉} for solar abundances). We find no evidence for overionization in the X-ray emitting plasma associated with the SNR: this phenomenon has been seen in other MMSNRs. We have conducted a search for a neutron star within the SNR by using a hard (2-10 keV) Chandra image but could not identify a firm candidate. We also present (for the first time) the detection of infrared emission from this SNR as detected at 24 μm by the MIPS on board Spitzer. Finally, we discuss the properties of G352.7–0.1 in the context of other ejecta-dominated MMSNRs.

  4. Competing effects of electronic and nuclear energy loss on microstructural evolution in ionic-covalent materials

    SciTech Connect (OSTI)

    Zhang, Yanwen; Varga, Tamas; Ishimaru, Dr. Manabu; Edmondson, Dr. Philip; Xue, Haizhou; Liu, Peng; Moll, Sandra; Namavar, Fereydoon; Hardiman, Chris; Shannon, Prof. Steven; Weber, William J

    2014-01-01

    Ever increasing energy needs have raised the demands for advanced fuels and cladding materials that withstand the extreme radiation environments with improved accident tolerance over a long period of time. Ceria (CeO2) is a well known ionic conductor that is isostructural with urania and plutonia-based nuclear fuels. In the context of nuclear fuels, immobilization and transmutation of actinides, CeO2 is a model system for radiation effect studies. Covalent silicon carbide (SiC) is a candidate for use as structural material in fusion, cladding material for fission reactors, and an inert matrix for the transmutation of plutonium and other radioactive actinides. Understanding microstructural change of these ionic-covalent materials to irradiation is important for advanced nuclear energy systems. While displacements from nuclear energy loss may be the primary contribution to damage accumulation in a crystalline matrix and a driving force for the grain boundary evolution in nanostructured materials, local non-equilibrium disorder and excitation through electronic energy loss may, however, produce additional damage or anneal pre-existing defect. At intermediate transit energies where electronic and nuclear energy losses are both significant, synergistic, additive or competitive processes may evolve that affect the dynamic response of materials to irradiation. The response of crystalline and nanostructured CeO2 and SiC to ion irradiation are studied under different nuclear and electronic stopping powers to describe some general material response in this transit energy regime. Although fast radiation-induced grain growth in CeO2 is evident with no phase transformation, different fluence and dose dependence on the growth rate is observed under Si and Au irradiations. While grain shrinkage and amorphization are observed in the nano-engineered 3C SiC with a high-density of stacking faults embedded in nanosize columnar grains, significantly enhanced radiation resistance is

  5. From thermoelectric bulk to nanomaterials: Current progress for Bi 2 Te 3 and CoSb 3: From thermoelectric bulk to nanomaterials

    SciTech Connect (OSTI)

    Peranio, N.; Eibl, O.; Bäßler, S.; Nielsch, K.; Klobes, B.; Hermann, R. P.; Daniel, M.; Albrecht, M.; Görlitz, H.; Pacheco, V.; Bedoya-Martínez, N.; Hashibon, A.; Elsässer, C.

    2015-10-29

    We synthesized Bi2Te3 and CoSb3 based nanomaterials and their thermoelectric, structural, and vibrational properties analyzed to assess and reduce ZT-limiting mechanisms. The same preparation and/or characterization methods were applied in the different materials systems. Single-crystalline, ternary p-type Bi15Sb29Te56, and n-type Bi38Te55Se7 nanowires with power factors comparable to nanostructured bulkmaterialswere prepared by potential-pulsed electrochemical deposition in a nanostructured Al2O3 matrix. p-type Sb2Te3, n-type Bi2Te3, and n-type CoSb3 thin films were grown at room temperature using molecular beam epitaxy and were subsequently annealed at elevated temperatures. It yielded polycrystalline, single phase thin films with optimized charge carrier densities. In CoSb3 thin films the speed of sound could be reduced by filling the cage structure with Yb and alloying with Fe yielded p-type material. Bi2(Te0.91Se0.09)3/SiC and (Bi0.26Sb0.74)2Te3/SiC nanocomposites with low thermal conductivities and ZT values larger than 1 were prepared by spark plasma sintering. Nanostructure, texture, chemical composition, as well as electronic and phononic excitations were investigated by X-ray diffraction, nuclear resonance scattering, inelastic neutron scattering, M ossbauer spectroscopy, and transmission electron microscopy. Furthermore, for Bi2Te3 materials, ab-initio calculations together with equilibrium and non-equilibrium molecular dynamics simulations for point defects yielded their formation energies and their effect on lattice thermal conductivity, respectively. Current advances in thermoelectric Bi2Te3 and CoSb3 based nanomaterials are

  6. Ultrafast dynamics of liquid water: Energy relaxation and transfer processes of the OH stretch and the HOH bend

    SciTech Connect (OSTI)

    Imoto, Sho; Xantheas, Sotiris S.; Saito, Shinji

    2015-08-27

    The vibrational energy relaxation and transfer processes of the OH stretching and the HOH bending vibrations in liquid water are investigated via the theoretical calculation of the pump-probe spectra obtained from non-equilibrium molecular dynamics simulations with the TTM3-F interaction potential. The excitation of the OH stretch induces an instantaneous response of the high frequency librational motions in the 600-1000 cm-1 range. In addition, the excess energy of the OH stretch of a water molecule quickly transfers to the OH stretches of molecules in its first hydration shell with a time constant of ~50 fs, followed by relaxation to the HOH bends of the surrounding molecules with a time constant of 230 fs. The excitation of the HOH bend also results in the ultrafast excitation of the high frequency librational motions. The energy of the excited HOH bend of a water molecule decays, with a time constant of 200 fs, mainly to the relaxation of the HOH bends of its surrounding molecules. The energies of the HOH bends were found to transfer quickly to the intermolecular motions via the coupling with the high frequency librational motions. The excess energy of the OH stretch or the HOH bend relaxes to the high frequency intermolecular librational motions and eventually to the hot ground state with a time scale of ~1 ps via the coupling with the librational and translational motions. The energy relaxation and transfer processes were found to depend on the local hydrogen bonding network; the relaxations of the excess energy of the OH stretch and the HOH bend of four- and five-coordinated molecules are faster than those of a three-coordinated molecule due to the delocalization of the vibrational motions of the former (four- and five-coordinated molecules) compared to those of the later (three-coordinated molecules). The present results highlight the importance of the high frequency intermolecular librational modes in facilitating the ultrafast energy relaxation process in

  7. DEGRADATION ISSUES IN SOLID OXIDE CELLS DURING HIGH TEMPERATURE ELECTROLYSIS

    SciTech Connect (OSTI)

    J. E. O'Brien; C. M. Stoots; V. I. Sharma; B. Yildiz; A. V. Virkar

    2010-06-01

    otherwise in global thermodynamic non-equilibrium. This model is under continued development. It shows that electronic conduction through the electrolyte, however small, must be taken into account for determining local oxygen chemical potential, within the electrolyte. The chemical potential within the electrolyte may lie out of bounds in relation to values at the electrodes in the electrolyzer mode. Under certain conditions, high pressures can develop in the electrolyte just under the oxygen electrode (anode)/electrolyte interface, leading to electrode delamination. This theory is being further refined and tested by introducing some electronic conduction in the electrolyte.

  8. Final Report

    SciTech Connect (OSTI)

    Michael C. Weinberg; Lori L. Burgner; Joseph H. Simmons

    2003-05-23

    OAK B135 The formation of metastable crystalline phases in lithium disilicate glass has been a subject of controversy for decades. Here, one aspect of this problem relating to the stability of these non-equilibrium phases when glasses are heated for extended time periods in the nucleation regime is addressed. The results of a systematic experimental investigation on the persistence of metastable phases and the factors that may influence the appearance of such phases, e.g., water content, impurities, glass composition, and glass preparation procedure are presented. Growth rates of lithium disilicate crystals in lithium disilicate glass are measured as a function water concentration in the glass and of temperature in the deeply undercooled regime. The growth rate data obtained in this work are combined with data reported in the literature and used to assess the applicability of standard models of crystal growth for the description of experimental results over a very broad temperature range. The reduced growth rate versus undercooling graph is found to consist of three regimes. For undercoolings less than 140C, the reduced growth rate curve is suggestive of either 2-D surface nucleation or screw dislocation growth. For undercoolings greater than 400C, the reduced growth rate plot suggests the operative crystal growth mechanism is 2-D surface nucleation, but detailed calculations cast doubt upon this conclusion. In the intermediate undercooling range, there appears to be some sort of transitional behavior for which none of the standard models appear to be applicable. Further, it is observed that small differences in the viscosity data employed can produce enormous differences in the predicted growth rates at larger undercoolings. Results of the kinetic analyses conducted herein seem to indicate that the nature of the kinetic rate coefficient used in the standard growth models may be incorrect. Nucleation rates of sodium metasilicate crystals in a sodium silicate

  9. Summary on the depressurization from supercritical pressure conditions

    SciTech Connect (OSTI)

    Anderson, M.; Chen, Y.; Ammirable, L.; Yamada, K.

    2012-07-01

    ], and the Henry-Fauske non-equilibrium model [4], and are currently used in subcritical pressure reactor safety design[5]. It appears that some of these models could be reasonably extended to above the thermodynamic pseudo-critical point. The more stable and lower discharge flow rates observed in conditions above the pseudo-critical point suggests that even though SCWR's have a smaller coolant inventory, the safety implications of a LOCA and the subsequent depressurization may not be as severe as expected, this however needs to be confirmed by a rigorous evaluation of the particular event and further evaluation of the critical flow rate. This paper will summarize activities on critical flow models, experimental data and numerical modeling during blowdown from supercritical pressure conditions under the International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on 'Heat Transfer Behaviour and Thermo-hydraulics Code testing for SCWRs'. (authors)

  10. MOLECULAR GAS, CO, AND STAR FORMATION IN GALAXIES: EMERGENT EMPIRICAL RELATIONS, FEEDBACK, AND THE EVOLUTION OF VERY GAS-RICH SYSTEMS

    SciTech Connect (OSTI)

    Pelupessy, Federico I. [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Papadopoulos, Padelis P. [Argelander Institut fuer Astronomie, Auf dem Huegel 71, D-53121 Bonn (Germany)

    2009-12-20

    We use time-varying models of the coupled evolution of the H I, H{sub 2} gas phases and stars in galaxy-sized numerical simulations to (1) test for the emergence of the Kennicutt-Schmidt (K-S) and the H{sub 2}-pressure relation, (2) explore a realistic H{sub 2}-regulated star formation recipe which brings forth a neglected and potentially significant SF-regulating factor, and (3) go beyond typical galactic environments (for which these galactic empirical relations are deduced) to explore the early evolution of very gas-rich galaxies. In this work, we model low-mass galaxies (M{sub baryon} <= 10{sup 9} M{sub sun}), while incorporating an independent treatment of CO formation and destruction, the most important tracer molecule of H{sub 2} in galaxies, along with that for the H{sub 2} gas itself. We find that both the K-S and the H{sub 2}-pressure empirical relations can robustly emerge in galaxies after a dynamic equilibrium sets in between the various interstellar medium (ISM) states, the stellar component and its feedback (T approx> 1 Gyr). The only significant dependence of these relations seems to be for the CO-derived (and thus directly observable) ones, which show a strong dependence on the ISM metallicity. The H{sub 2}-regulated star formation recipe successfully reproduces the morphological and quantitative aspects of previous numerical models while doing away with the star formation efficiency parameter. Most of the H I -> H{sub 2} mass exchange is found taking place under highly non-equilibrium conditions necessitating a time-dependent treatment even in typical ISM environments. Our dynamic models indicate that the CO molecule can be a poor, nonlinear, H{sub 2} gas tracer. Finally, for early evolutionary stages (T approx< 0.4 Gyr), we find significant and systematic deviations of the true star formation from that expected from the K-S relation, which are especially pronounced and prolonged for metal-poor systems. The largest such deviations occur for the

  11. Amorphous and nanocrystalline phase formation in highly-driven Al-based binary alloys

    SciTech Connect (OSTI)

    Kalay, Yunus Eren

    2008-10-15

    Remarkable advances have been made since rapid solidification was first introduced to the field of materials science and technology. New types of materials such as amorphous alloys and nanostructure materials have been developed as a result of rapid solidification techniques. While these advances are, in many respects, ground breaking, much remains to be discerned concerning the fundamental relationships that exist between a liquid and a rapidly solidified solid. The scope of the current dissertation involves an extensive set of experimental, analytical, and computational studies designed to increase the overall understanding of morphological selection, phase competition, and structural hierarchy that occurs under far-from equilibrium conditions. High pressure gas atomization and Cu-block melt-spinning are the two different rapid solidification techniques applied in this study. The research is mainly focused on Al-Si and Al-Sm alloy systems. Silicon and samarium produce different, yet favorable, systems for exploration when alloyed with aluminum under far-from equilibrium conditions. One of the main differences comes from the positions of their respective T{sub 0} curves, which makes Al-Si a good candidate for solubility extension while the plunging T{sub 0} line in Al-Sm promotes glass formation. The rapidly solidified gas-atomized Al-Si powders within a composition range of 15 to 50 wt% Si are examined using scanning and transmission electron microscopy. The non-equilibrium partitioning and morphological selection observed by examining powders at different size classes are described via a microstructure map. The interface velocities and the amount of undercooling present in the powders are estimated from measured eutectic spacings based on Jackson-Hunt (JH) and Trivedi-Magnin-Kurz (TMK) models, which permit a direct comparison of theoretical predictions. For an average particle size of 10 {micro}m with a Peclet number of {approx}0.2, JH and TMK deviate from each

  12. WETTABILITY AND PREDICTION OF OIL RECOVERY FROM RESERVOIRS DEVELOPED WITH MODERN DRILLING AND COMPLETION FLUIDS

    SciTech Connect (OSTI)

    Jill S. Buckley; Norman R. Morrow

    2004-05-01

    aqueous and oleic phases appeared to have little influence over surfactant interactions with the mica surface; the solubility in water of all three structures appeared to be very limited. Commercial emulsifiers for both SBM and OBM formulations are blends of tall oil fatty acids and their polyaminated derivatives. In part three of this report, we integrate observations on smooth surfaces with those in Berea sandstone cores to show the effects of low concentrations of these products with and without the added complexity of adsorbed material from crude oils. Unlike the polyethoxylated amines studied in part two, there are significant non-equilibrium effects that can occur when water first contacts oil with dissolved surfactant. Very oil-wet conditions can be produced on first contact. Surfactant dissolved in oil had less effect on wetting alteration for one combination of crude oil and surfactant, although the generality of this observation can only be assessed by additional tests with crude oils of different composition. The wettability-altering effect of surfactants on both mica and Berea sandstone was most significant when they contacted surfaces after adsorption of crude oil components. Tests without crude oil might underestimate the extent of wetting change possible with these SBM and OBM emulsifiers.

  13. Partnership for Edge Physics Simulation (EPSI)

    SciTech Connect (OSTI)

    Schroder, Peter

    2015-02-11

    We propose to develop advanced simulation codes, based upon an extreme parallelism, first principles kinetic approach, to address the challenges associated with the edge region of magnetically confined plasmas. This work is relevant to both existing magnetic fusion facilities and essential for next-generation burning plasma experiments, such as ITER where success is critically dependent upon H-mode operation achieving an edge pedestal of sufficient height for good core plasma performance without producing deleterious large scale edge localized instabilities. The plasma edge presents a well-known set of multi-physics, multi-scale problems involving complex 3D magnetic geometry. Perhaps the greatest computational challenge is the lack of scale separation – temporal scales for drift waves, Alfven waves, ELM dynamics for example have strong overlap. Similar overlap occurs on the spatial scales for the ion poloidal gyro-radius, drift wave and pedestal width. The traditional approach of separating fusion problems into weakly interacting spatial or temporal domains clearly breaks down in the edge. A full kinetic model (full-f model) must be solved to understand and predict the edge physics including non-equilibrium thermodynamic issues arising from the magnetic topology (the open field lines producing a spatially sensitive velocity hole), plasma wall interactions, neutral and atomic physics. The plan here is to model these phenomena within a comprehensive first principles set of equations without the need for the insurmountable multiple-codes coupling issues by building on the XGC1 code developed under the SciDAC Proto-FSP Center for Plasma Edge Simulation (CPES). This proposal includes the critical participants in the XGC1 development. We propose enhancing the capability of XGC1 by including all the important turbulence physics contained in kinetic ion and electron electromagnetic dynamics, by extending the PIC technology to incorporate several positive features found

  14. Oxygen Transport Membranes

    SciTech Connect (OSTI)

    S. Bandopadhyay

    2008-08-30

    small polaron conduction mechanism. Scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) were used to develop strategies to detect and characterize vacancy creation, dopant segregations and defect association in the oxygen conducting membrane material. The pO{sub 2} and temperature dependence of the conductivity, non-stoichiometry and thermal-expansion behavior of compositions with increasing complexity of substitution on the perovskite A and B sites were studied. Studies with the perovskite structure show anomalous behavior at low oxygen partial pressures (<10{sup -5} atm). The anomalies are due to non-equilibrium effects and can be avoided by using very strict criteria for the attainment of equilibrium. The slowness of the oxygen equilibration kinetics arises from two different mechanisms. In the first, a two phase region occurs between an oxygen vacancy ordered phase such as brownmillerite SrFeO{sub 2.5} and perovskite SrFeO{sub 3-x}. The slow kinetics is associated with crossing the two phase region. The width of the miscibility gap decreases with increasing temperature and consequently the effect is less pronounced at higher temperature. The preferred kinetic pathway to reduction of perovskite ferrites when the vacancy concentration corresponds to the formation of significant concentrations of Fe{sup 2+} is via the formation of a Ruddlesden-Popper (RP) phases as clearly observed in the case of La{sub 0.5}Sr{sub 0.5}FeO{sub 3-x} where LaSrFeO{sub 4} is found together with Fe. In more complex compositions, such as LSFTO, iron or iron rich phases are observed locally with no evidence for the presence of discrete RP phase. Fracture strength of tubular perovskite membranes was determined in air and in reducing atmospheric conditions. The strength of the membrane decreased with temperature and severity of reducing conditions although the strength distribution (Weibull parameter, m) was relatively unaltered. Surface and volume

  15. Radiation behavior of high-entropy alloys for advanced reactors. Final report

    SciTech Connect (OSTI)

    Liaw, Peter K.; Egami, Takeshi; Zhang, Chuan; Zhang, Fan; Zhang, Yanwen

    2015-04-30

    after 5 MeV Ni irradiation. Higher dpa might be required to study defects formation mechanisms. In the third task, all the constituent binary and ternary systems of the Al-Co-Cr-Fe-Ni system were thermodynamically modeled within the whole composition range. Comparisons between the calculated phase diagrams and literature data are in good agreement. The multi-component thermodynamic database of the Al-Co-Cr-Fe-Ni system was then obtained via extrapolation. The current Al-Co-Cr-Fe-Ni thermodynamic database enables us to carry out the calculations of phase diagrams, which can be used as useful guidelines to identify the Al-Co-Cr-Fe-Ni HEAs with desirable microstructures. In the fourth task, we discuss how as-cast and homogenized phases can be identified, what phases are usually found in the as-cast and homogenized conditions, and what the thermodynamics and kinetics of phase transformations are in the AlCoCrFeNi HEA. The microstructure and phase composition were studied in as-cast and homogenized conditions. It showed the dendritrical structure in the as-cast condition consisting primarily of a nano-lamellar mixture of A2 [disorder body-centered-cubic (BCC)] and B2 (ordered BCC) phases, in addition to a very small amount of A1 [disorder face-centered-cubic (FCC)] phases. The homogenization heat treatment resulted in an increase in the volume fraction of the A1 phase and formation of a Sigma phase. Tensile properties in as-cast and homogenized conditions are reported at 700 °C. Thermodynamic modeling of non-equilibrium and equilibrium phase diagrams for the AlCoCrFeNi HEA gave good agreement with the experimental observations of the phase contents. The reasons for the improvement of ductility after the heat treatment are discussed.

  16. Phase 1 Final Technical Report - MgB2 Synthesis for High Field Performance

    SciTech Connect (OSTI)

    Mohit Bhatia; Peter McIntyre

    2009-11-02

    Accelerator Technology Corp. (ATC) has successfully completed its Phase 1 effort to devel-op rf plasma torch synthesis of MgB2 superconducting powder. The overall objective is to de-velop a way to introduce homogeneous alloying of C and SiC impurities into phase-pure MgB2. Several groups have attained remarkable benefits from such alloying in raising the upper critical field Hc2 from ~14 T to ~30 T (bulk) and ~50 T (thin films). But no one has succeeded in pro-ducing that benefit homogeneously, so that current transport in a practical powder-in-tube (PIT) conductor is largely the same as without the alloying. ATC has conceived the possibility of attaining such homogeneity by passing aerosol suspen-sions of reactant powders through an rf plasma torch, with each reactant transported on a stream-line that heats it to an optimum temperature for the synthesis reaction. This procedure would uniquely access non-equilibrium kinetics for the synthesis reaction, and would provide the possi-bility to separately control the temperature and stoichiometry of each reactant as it enters the mixing region where synthesis occurs. It also facilitates the introduction of seed particles (e.g. nanoscale SiC) to dramatically enhance the rate of the synthesis reaction compared to gas-phase synthesis in rf plasma reported by Canfield and others. During the Phase 1 effort ATC commissioned its 60 kW 5 MHz rf source for a manufactur-ing-scale rf plasma torch. This effort required repair of numerous elements, integration of cooling and input circuits, and tuning of the load characteristics. The effort was successful, and the source has now been tested to ~full power. Also in the Phase 1 effort we encountered a subsidiary but very important problem: the world is running out of the only present supply of phase-pure amorphous boron. The starting boron powder must be in the amorphous phase in order for the synthesis reaction to produce phase-pure MgB2. Even small contamination with crystalline