Science.gov

Sample records for equilibrium charge states

  1. Equilibrium charge states of uranium at relativistic energies

    SciTech Connect

    Crawford, H.; Gould, H.; Greiner, D.; Lindstrom, P.; Symons, J.

    1983-06-01

    We have measured the charge fractions of uranium ions at energies of 962 MeV/amu and 430 MeV/amu passing through various thickness targets of mylar (Z approx. = 6.6), Cu (Z = 29) and Ta (Z = 73). From these we determine the equilibrium charge state distributions.

  2. Equilibrium and non-equilibrium charge-state distributions of 2 MeV/u sulfur ions passing through carbon foils

    NASA Astrophysics Data System (ADS)

    Imai, M.; Sataka, M.; Kawatsura, K.; Takahiro, K.; Komaki, K.; Shibata, H.; Sugai, H.; Nishio, K.

    2009-08-01

    Both equilibrium and non-equilibrium charge-state distributions for 2.0 MeV/u sulfur ions after passing through carbon foils were studied experimentally. For the equilibrium charge-state distribution, incident ions of S 7+, S 12+, S 14+ and S 16+ were injected into carbon foils 54, 98, 150 and 200 μg/cm 2 in thickness, whereas for the non-equilibrium distributions, new measurements for S 15+ and S 16+ incidences were made through carbon foils of 0.9-10 μg/cm 2 to supplement our previous experiments regarding S 6+-S 14+ incidences [M. Imai, M. Sataka, K. Kawatsura, K. Takahiro, K. Komaki, H. Shibata, H. Sugai, K. Nishio, Nucl. Instr. and Meth. B 230 (2005) 63; M. Imai, M. Sataka, K. Kawatsura, K. Takahiro, K. Komaki, H. Shibata, H. Sugai, K. Nishio, Nucl. Instr. and Meth. B 256 (2007) 11]. Mean charge states for S 6+-S 14+ incidences as functions of the penetration thickness merged at 6.9 μg/cm 2 and changed together until reaching equilibrium at around 100 μg/cm 2, while those for S 15+ and S 16+ incidences took different paths to equilibrium, which was also the case for distribution widths for S 6+-S 14+, S 15+ and S 16+ incidences. An equilibrium mean charge state of 12.68 and distribution width of 1.11 were attained with equilibrium charge distributions between 6+ and 16+.

  3. Molecular effect on equilibrium charge-state distributions. [of nitrogen ions injected through carbon foil

    NASA Technical Reports Server (NTRS)

    Wickholm, D.; Bickel, W. S.

    1976-01-01

    The paper describes an experiment consisting of the acceleration of N(+) and N2(+) ions to energies between 0.25 and 1.75 MeV and their injection through a thin carbon foil, whereupon they were charge-state analyzed with an electrostatic analyzer. A foil-covered electrically suppressed Faraday cup, connected to a stepping motor, moved in the plane of the dispersed beams. The Faraday cup current, which was proportional to the number of incident ions, was sent to a current digitizer and computer programmed as a multiscaler. The energy-dependent charge-state fractions, the mean charge and the distribution width were calculated. It was shown that for incident atoms, the charge state distribution appeared to be spread over more charge states, while for the incident molecules, there was a greater fraction of charge states near the mean charge.

  4. Molecular effect on equilibrium charge-state distributions. [of nitrogen ions injected through carbon foil

    NASA Technical Reports Server (NTRS)

    Wickholm, D.; Bickel, W. S.

    1976-01-01

    The paper describes an experiment consisting of the acceleration of N(+) and N2(+) ions to energies between 0.25 and 1.75 MeV and their injection through a thin carbon foil, whereupon they were charge-state analyzed with an electrostatic analyzer. A foil-covered electrically suppressed Faraday cup, connected to a stepping motor, moved in the plane of the dispersed beams. The Faraday cup current, which was proportional to the number of incident ions, was sent to a current digitizer and computer programmed as a multiscaler. The energy-dependent charge-state fractions, the mean charge and the distribution width were calculated. It was shown that for incident atoms, the charge state distribution appeared to be spread over more charge states, while for the incident molecules, there was a greater fraction of charge states near the mean charge.

  5. INFLUENCE OF ELECTRON-IMPACT MULTIPLE IONIZATION ON EQUILIBRIUM AND DYNAMIC CHARGE STATE DISTRIBUTIONS: A CASE STUDY USING IRON

    SciTech Connect

    Hahn, M.; Savin, D. W.

    2015-02-10

    We describe the influence of electron-impact multiple ionization (EIMI) on the ionization balance of collisionally ionized plasmas. Previous ionization balance calculations have largely neglected EIMI. Here, EIMI cross-section data are incorporated into calculations of both equilibrium and non-equilibrium charge-state distributions (CSDs). For equilibrium CSDs, we find that EIMI has only a small effect and can usually be ignored. However, for non-equilibrium plasmas the influence of EIMI can be important. In particular, we find that for plasmas in which the temperature oscillates there are significant differences in the CSD when including versus neglecting EIMI. These results have implications for modeling and spectroscopy of impulsively heated plasmas, such as nanoflare heating of the solar corona.

  6. Dynamics of Charged Particles in an Adiabatic Thermal Beam Equilibrium

    NASA Astrophysics Data System (ADS)

    Chen, Chiping; Wei, Haofei

    2010-11-01

    Charged-particle motion is studied in the self-electric and self-magnetic fields of a well-matched, intense charged-particle beam and an applied periodic solenoidal magnetic focusing field. The beam is assumed to be in a state of adiabatic thermal equilibrium. The phase space is analyzed and compared with that of the well-known Kapchinskij-Vladimirskij (KV)-type beam equilibrium. It is found that the widths of nonlinear resonances in the adiabatic thermal beam equilibrium are narrower than those in the KV-type beam equilibrium. Numerical evidence is presented, indicating almost complete elimination of chaotic particle motion in the adiabatic thermal beam equilibrium.

  7. A search for equilibrium states

    NASA Technical Reports Server (NTRS)

    Zeleznik, F. J.

    1982-01-01

    An efficient search algorithm is described for the location of equilibrium states in a search set of states which differ from one another only by the choice of pure phases. The algorithm has three important characteristics: (1) it ignores states which have little prospect for being an improved approximation to the true equilibrium state; (2) it avoids states which lead to singular iteration equations; (3) it furnishes a search history which can provide clues to alternative search paths.

  8. Equilibrium states for hyperbolic potentials

    NASA Astrophysics Data System (ADS)

    Ramos, Vanessa; Viana, Marcelo

    2017-02-01

    We prove the existence of finitely many ergodic equilibrium states for local homeomorphisms and hyperbolic potentials. We also deal with partially hyperbolic skew-products over non-uniformly expanding maps with uniform contraction on the fibre. For these systems we prove the existence and finiteness of the equilibrium states associated with a class of Hölder continuous potentials.

  9. Analyzing the equilibrium states of a quasi-neutral spatially inhomogeneous system of charges above a liquid dielectric film based on the first principles of quantum statistics

    NASA Astrophysics Data System (ADS)

    Lytvynenko, D. M.; Slyusarenko, Yu V.

    2017-08-01

    A theory of quasi-neutral equilibrium states of charges above a liquid dielectric surface is developed. This theory is based on the first principles of quantum statistics for systems comprising many identical particles. The proposed approach involves applying the variational principle, modified for the considered systems, and the Thomas-Fermi model. In the terms of the developed theory self-consistency equations are obtained. These equations provide the relation between the main parameters describing the system: the potential of the static electric field, the distribution function of charges and the surface profile of the liquid dielectric. The equations are used to study the phase transition in the system to a spatially periodic state. The proposed method can be applied in analyzing the properties of the phase transition in the system in relation to the spatially periodic states of wave type. Using the analytical and numerical methods, we perform a detailed study of the dependence of the critical parameters of such a phase transition on the thickness of the liquid dielectric film. Some stability criteria for the new asymmetric phase of the studied system are discussed.

  10. Neutral and charged matter in equilibrium with black holes

    SciTech Connect

    Bronnikov, K. A.; Zaslavskii, O. B.

    2011-10-15

    We study the conditions of a possible static equilibrium between spherically symmetric, electrically charged or neutral black holes and ambient matter. The following kinds of matter are considered: (1) neutral and charged matter with a linear equation of state p{sub r}=w{rho} (for neutral matter the results of our previous work are reproduced), (2) neutral and charged matter with p{sub r}{approx}{rho}{sup m}, m>1, and (3) the possible presence of a ''vacuum fluid'' (the cosmological constant or, more generally, anything that satisfies the equality T{sub 0}{sup 0}=T{sub 1}{sup 1} at least at the horizon). We find a number of new cases of such an equilibrium, including those generalizing the well-known Majumdar-Papapetrou conditions for charged dust. It turns out, in particular, that ultraextremal black holes cannot be in equilibrium with any matter in the absence of a vacuum fluid; meanwhile, matter with w>0, if it is properly charged, can surround an extremal charged black hole.

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

    PubMed

    Mishchuk, Oleg A

    2016-12-01

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

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

    NASA Astrophysics Data System (ADS)

    Mishchuk, Oleg A.

    2016-04-01

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

  13. Grinding kinetics and equilibrium states

    NASA Technical Reports Server (NTRS)

    Opoczky, L.; Farnady, F.

    1984-01-01

    The temporary and permanent equilibrium occurring during the initial stage of cement grinding does not indicate the end of comminution, but rather an increased energy consumption during grinding. The constant dynamic equilibrium occurs after a long grinding period indicating the end of comminution for a given particle size. Grinding equilibrium curves can be constructed to show the stages of comminution and agglomeration for certain particle sizes.

  14. Equilibrium correlations in charged fluids coupled to the radiation field

    SciTech Connect

    El Boustani, Sami; Buenzli, Pascal R.; Martin, Philippe A.

    2006-03-15

    We provide an exact microscopic statistical treatment of particle and field correlations in a system of quantum charges in equilibrium with a classical radiation field. Using the Feynman-Kac-Ito representation of the Gibbs weight, the system of particles is mapped onto a collection of random charged wires. The field degrees of freedom can be integrated out, providing an effective pairwise magnetic potential. We then calculate the contribution of the transverse field coupling to the large-distance particle correlations. The asymptotics of the field correlations in the plasma are also exactly determined.

  15. Electrostatic interaction of two charged macroparticles in an equilibrium plasma

    NASA Astrophysics Data System (ADS)

    Filippov, A. V.; Pal', A. F.; Starostin, A. N.

    2015-11-01

    This article is a critical review of publications devoted to studying the electrostatic interaction of two charged macroparticles in an equilibrium plasma. It is shown from an analysis of the force of interaction based on the Maxwell stress tensor that two macroparticles with identical charges in the Poisson-Boltzmann model always repel each other both in isothermal and nonisothermal plasmas. At distances between macroparticles for which the Boltzmann exponents can be linearized, the interaction between macroparticles is completely described by the Debye-Hückel model. The correction to free energy due to the electrostatic interaction in the system of two macroparticles is determined by integrating the correction to the internal energy and by direct calculation of the correction for entropy. It is shown that the free energy coincides with the Yukawa potential. The coincidence of the interaction energy obtained by integrating the force of interaction with the free energy leads to the conclusion about the potential nature of the force of interaction between two macroparticles in an equilibrium plasma. The effect of the outer boundary on the electrostatic interaction force is analyzed; it is shown that the type of interaction depends on the choice of the boundary conditions at the outer boundary. It is also shown that the accumulation of space charge near the outer boundary can lead to the attraction of similarly charged particles at distances comparable with the radius of the outer boundary.

  16. Electrostatic interaction of two charged macroparticles in an equilibrium plasma

    SciTech Connect

    Filippov, A. V. Pal’, A. F.; Starostin, A. N.

    2015-11-15

    This article is a critical review of publications devoted to studying the electrostatic interaction of two charged macroparticles in an equilibrium plasma. It is shown from an analysis of the force of interaction based on the Maxwell stress tensor that two macroparticles with identical charges in the Poisson–Boltzmann model always repel each other both in isothermal and nonisothermal plasmas. At distances between macroparticles for which the Boltzmann exponents can be linearized, the interaction between macroparticles is completely described by the Debye–Hückel model. The correction to free energy due to the electrostatic interaction in the system of two macroparticles is determined by integrating the correction to the internal energy and by direct calculation of the correction for entropy. It is shown that the free energy coincides with the Yukawa potential. The coincidence of the interaction energy obtained by integrating the force of interaction with the free energy leads to the conclusion about the potential nature of the force of interaction between two macroparticles in an equilibrium plasma. The effect of the outer boundary on the electrostatic interaction force is analyzed; it is shown that the type of interaction depends on the choice of the boundary conditions at the outer boundary. It is also shown that the accumulation of space charge near the outer boundary can lead to the attraction of similarly charged particles at distances comparable with the radius of the outer boundary.

  17. Radiative-dynamical equilibrium states for Jupiter

    NASA Technical Reports Server (NTRS)

    Trafton, L. M.; Stone, P. H.

    1974-01-01

    In order to obtain accurate estimates of the radiative heating that drives motions in Jupiter's atmosphere, previous radiative equilibrium calculations are improved by including the NH3 opacities and updated results for the pressure-induced opacities. These additions increase the radiative lapse rate near the top of the statically unstable region and lead to a fairly constant radiative lapse rate below the tropopause. The radiative-convective equilibrium temperature structure consistent with these changes is calculated, but it differs only slightly from earlier calculations. The radiative equilibrium calculations are used to calculate whether equilibrium states can occur on Jupiter which are similar to the baroclinic instability regimes on the earth and Mars. The results show that Jupiter's dynamical regime cannot be of this kind, except possibly at very high latitudes, and that its regime must be a basically less stable one than this kind.

  18. Out-of-equilibrium charge dynamics in a hybrid circuit quantum electrodynamics architecture

    NASA Astrophysics Data System (ADS)

    Viennot, J. J.; Delbecq, M. R.; Dartiailh, M. C.; Cottet, A.; Kontos, T.

    2014-04-01

    The recent development of hybrid circuit quantum electrodynamics allows one to study how cavity photons interact with a system driven out of equilibrium by fermionic reservoirs. We study here one of the simplest combination: a double quantum dot coupled to a single mode of the electromagnetic field. We are able to couple resonantly the charge levels of a carbon-nanotube-based double dot to cavity photons. We perform a microwave readout of the charge states of this system, which allows us to unveil features of the out-of-equilibrium charge dynamics, otherwise invisible in the DC current. We extract the relaxation rate, dephasing rate, and photon number of the hybrid system using a theory based on a master equation technique. These findings open the path for manipulating other degrees of freedom, e.g., the spin and/or the valley in nanotube-based double dots using microwave light.

  19. Low-charge-state linac

    SciTech Connect

    Shepard, K.W.; Kim, J.W.

    1995-08-01

    A design is being developed for a low-charge-state linac suitable for injecting ATLAS with a low-charge-state, radioactive beam. Initial work indicates that the existing ATLAS interdigital superconducting accelerating structures, together with the superconducting quadrupole transverse focussing element discussed above, provides a basis for a high-performance low-charge-state linac. The initial 2 or 3 MV of such a linac could be based on a normally-conducting, low-frequency RFQ, possibly combined with 24-MHz superconducting interdigital structures. Beam dynamics studies of the whole low-charge-state post-accelerator section were carried out in early FY 1995.

  20. Nonlinear Equilibrium States in Growing Boundary Layers

    NASA Astrophysics Data System (ADS)

    Hall, Philip; Deguchi, Kengo

    2013-11-01

    Recently there has been much interest in vortex wave interaction/self sustained process/coherent structures in fully developed flows. In growing boundary layers the local Reynolds number varies in the flow direction and so the relevance of equilibrium states calculated for developed flows is in doubt. Here results are presented for nonlinear states in quite general boundary layers. Some of the structures we find using asymptotic and numerical methods are ``distant cousins'' of structures found in for example Couette flow whilst others are apparently unrelated. The new states are completely dependent on the background state being a boundary layer and are found have an elegant canonical asymptotic form. The new states are shown to be valid for quite general boundary layers; in addition they are related to experimental observations.

  1. Bifurcated helical core equilibrium states in tokamaks

    NASA Astrophysics Data System (ADS)

    Cooper, W. A.; Chapman, I. T.; Schmitz, O.; Turnbull, A. D.; Tobias, B. J.; Lazarus, E. A.; Turco, F.; Lanctot, M. J.; Evans, T. E.; Graves, J. P.; Brunetti, D.; Pfefferlé, D.; Reimerdes, H.; Sauter, O.; Halpern, F. D.; Tran, T. M.; Coda, S.; Duval, B. P.; Labit, B.; Pochelon, A.; Turnyanskiy, M. R.; Lao, L.; Luce, T. C.; Buttery, R.; Ferron, J. R.; Hollmann, E. M.; Petty, C. C.; van Zeeland, M.; Fenstermacher, M. E.; Hanson, J. M.; Lütjens, H.

    2013-07-01

    Tokamaks with weak to moderate reversed central shear in which the minimum inverse rotational transform (safety factor) qmin is in the neighbourhood of unity can trigger bifurcated magnetohydrodynamic equilibrium states, one of which is similar to a saturated ideal internal kink mode. Peaked prescribed pressure profiles reproduce the ‘snake’ structures observed in many tokamaks which has led to a novel explanation of the snake as a bifurcated equilibrium state. Snake equilibrium structures are computed in simulations of the tokamak à configuration variable (TCV), DIII-D and mega amp spherical torus (MAST) tokamaks. The internal helical deformations only weakly modulate the plasma-vacuum interface which is more sensitive to ripple and resonant magnetic perturbations. On the other hand, the external perturbations do not alter the helical core deformation in a significant manner. The confinement of fast particles in MAST simulations deteriorate with the amplitude of the helical core distortion. These three-dimensional bifurcated solutions constitute a paradigm shift that motivates the applications of tools developed for stellarator research in tokamak physics investigations.

  2. State-of-charge coulometer

    NASA Technical Reports Server (NTRS)

    Rowlette, J. J. (Inventor)

    1985-01-01

    A coulometer for accurately measuring the state-of-charge of an open-cell battery utilizing an aqueous electrolyte, includes a current meter for measuring the battery/discharge current and a flow meter for measuring the rate at which the battery produces gas during charge and discharge. Coupled to the flow meter is gas analyzer which measures the oxygen fraction of the battery gas. The outputs of the current meter, flow meter, and gas analyzer are coupled to a programmed microcomputer which includes a CPU and program and data memories. The microcomputer calculates that fraction of charge and discharge current consumed in the generation of gas so that the actual state-of-charge can be determined. The state-of-charge is then shown on a visual display.

  3. Battery-Charge-State Model

    NASA Technical Reports Server (NTRS)

    Vivian, H. C.

    1985-01-01

    Charge-state model for lead/acid batteries proposed as part of effort to make equivalent of fuel gage for battery-powered vehicles. Models based on equations that approximate observable characteristics of battery electrochemistry. Uses linear equations, easier to simulate on computer, and gives smooth transitions between charge, discharge, and recuperation.

  4. Temperature depopulation of the GeSi/Si quantum dots with non-equilibrium charge carriers

    NASA Astrophysics Data System (ADS)

    Sofronov, A. N.; Vorobjev, L. E.; Firsov, D. A.; Balagula, R. M.; Tonkikh, A. A.

    2017-07-01

    We study the temperature dependencies of equilibrium and photo-induced infrared absorption in GeSi/Si quantum dots in a wide spectral range. We show that, in spite of the large valence band offset at GeSi/Si interface and strong confinement for holes, the effect of intensive temperature depopulation of the GeSi/Si quantum dots can take place even at the temperatures below 300 K due to the large difference in density of states of the silicon valence band and quantum dot states, when the bipolar diffusion of charge carriers is not restricted.

  5. Spectroscopy of equilibrium and nonequilibrium charge transfer in semiconductor quantum structures

    NASA Astrophysics Data System (ADS)

    Rössler, C.; Burkhard, S.; Krähenmann, T.; Röösli, M.; Märki, P.; Basset, J.; Ihn, T.; Ensslin, K.; Reichl, C.; Wegscheider, W.

    2014-08-01

    We investigate equilibrium and nonequilibrium charge-transfer processes by performing high-resolution transport spectroscopy. Using electrostatically defined quantum dots for energy-selective emission and detection, we achieved very high spectral resolution and a high degree of tunability of relevant experimental parameters. Most importantly, we observe that the spectral width of elastically transferred electrons can be substantially smaller than the linewidth of a thermally broadened Coulomb peak. This finding indicates that the charge-transfer process is fast compared to the electron-phonon interaction time. By drawing an analogy to double quantum dots, we argue that the spectral width of the elastic resonance is determined by the lifetime broadening hΓ of the emitter and detector states. Good agreement with the model is found also in an experiment in which the charge transfer is in the regime hΓ≫kBT. By performing spectroscopy below the Fermi energy, we furthermore observe elastic and inelastic transfer of holes.

  6. Equilibrium states of homogeneous sheared compressible turbulence

    NASA Astrophysics Data System (ADS)

    Riahi, M.; Lili, T.

    2011-06-01

    Equilibrium states of homogeneous compressible turbulence subjected to rapid shear is studied using rapid distortion theory (RDT). The purpose of this study is to determine the numerical solutions of unsteady linearized equations governing double correlations spectra evolution. In this work, RDT code developed by authors solves these equations for compressible homogeneous shear flows. Numerical integration of these equations is carried out using a second-order simple and accurate scheme. The two Mach numbers relevant to homogeneous shear flow are the turbulent Mach number Mt, given by the root mean square turbulent velocity fluctuations divided by the speed of sound, and the gradient Mach number Mg which is the mean shear rate times the transverse integral scale of the turbulence divided by the speed of sound. Validation of this code is performed by comparing RDT results with direct numerical simulation (DNS) of [A. Simone, G.N. Coleman, and C. Cambon, Fluid Mech. 330, 307 (1997)] and [S. Sarkar, J. Fluid Mech. 282, 163 (1995)] for various values of initial gradient Mach number Mg0. It was found that RDT is valid for small values of the non-dimensional times St (St < 3.5). It is important to note that RDT is also valid for large values of St (St > 10) in particular for large values of Mg0. This essential feature justifies the resort to RDT in order to determine equilibrium states in the compressible regime.

  7. Equilibrium and uniform charge distribution of a classical two-dimensional system of point charges with hard-wall confinement

    NASA Astrophysics Data System (ADS)

    Batle, Josep; Ciftja, Orion; Naseri, Mosayeb; Ghoranneviss, Mahmood; Farouk, Ahmed; Elhoseny, Mohamed

    2017-05-01

    We study the minimum energy equilibrium configurations of a classical two-dimensional system of point charges confined by a triangular, square and disk region with a hard-wall boundary. It is assumed that the point charges interact via a repulsive Coulomb interaction potential. Monte Carlo simulations with the annealing algorithm suggest that the equilibrium configurations of a given system are strongly influenced by the external (isotropic/anisotropic) geometry of the hard-wall boundary. The numerically obtained energies extrapolated in the bulk limit converge to the expected continuum equilibrium values (when known). It is found that the equilibrium charge distribution is non-uniform in the continuum limit for all the hard-wall confining regions considered in this work. Since the continuum equilibrium charge distribution is not known for the case of an equilateral triangle or a square domain we choose to compare the numerically obtained bulk energy results to corresponding values for a uniformly charged system. We calculated exactly the electrostatic energy of various uniformly charged planar objects and used the results to assess the discrepancy between such results and the numerically obtained equilibrium bulk energy values for the cases of equilateral triangle and square hard-wall boundaries. These estimates help us understand how an anisotropic boundary with the shape of an equilateral triangle or square influences the energy of an equilibrium charge distribution. The results indicate that the energy discrepancy between equilibrium and uniform charge distributions in the continuum limit is not very large. It is found that the order of magnitude of the relative deviation of the energy for all three different planar domains considered here is approximately the same.

  8. On the Equilibrium States of Interconnected Bubbles or Balloons.

    ERIC Educational Resources Information Center

    Weinhaus, F.; Barker, W.

    1978-01-01

    Describes the equilibrium states of a system composed of two interconnected, air-filled spherical membranes of different sizes. The equilibrium configurations are determined by the method of minimization of the availability of the system at constant temperature. (GA)

  9. On the Equilibrium States of Interconnected Bubbles or Balloons.

    ERIC Educational Resources Information Center

    Weinhaus, F.; Barker, W.

    1978-01-01

    Describes the equilibrium states of a system composed of two interconnected, air-filled spherical membranes of different sizes. The equilibrium configurations are determined by the method of minimization of the availability of the system at constant temperature. (GA)

  10. The polaron: Ground state, excited states, and far from equilibrium

    SciTech Connect

    Trugman, S.A.; Bonca, J. |

    1998-12-01

    The authors describe a variational approach for solving the Holstein polaron model with dynamical quantum phonons on an infinite lattice. The method is simple, fast, extremely accurate, and gives ground and excited state energies and wavefunctions at any momentum k. The method can also be used to calculate coherent quantum dynamics for inelastic tunneling and for strongly driven polarons far from equilibrium.

  11. SOME MODELS OF STEADY STATE DYNAMIC EQUILIBRIUM,

    DTIC Science & Technology

    output is maximized, interest rate equals population growth rate and real wage equals output per worker. The second equilibrium called here a sigma...equilibrium because it depends on, peoples propensity to save, has output less than maximum and interest rate either greater than (deflationary) or less than

  12. Gibbsian Stationary Non-equilibrium States

    NASA Astrophysics Data System (ADS)

    De Carlo, Leonardo; Gabrielli, Davide

    2017-09-01

    We study the structure of stationary non-equilibrium states for interacting particle systems from a microscopic viewpoint. In particular we discuss two different discrete geometric constructions. We apply both of them to determine non reversible transition rates corresponding to a fixed invariant measure. The first one uses the equivalence of this problem with the construction of divergence free flows on the transition graph. Since divergence free flows are characterized by cyclic decompositions we can generate families of models from elementary cycles on the configuration space. The second construction is a functional discrete Hodge decomposition for translational covariant discrete vector fields. According to this, for example, the instantaneous current of any interacting particle system on a finite torus can be canonically decomposed in a gradient part, a circulation term and an harmonic component. All the three components are associated with functions on the configuration space. This decomposition is unique and constructive. The stationary condition can be interpreted as an orthogonality condition with respect to an harmonic discrete vector field and we use this decomposition to construct models having a fixed invariant measure.

  13. Pulse Response Yields Battery Charge State

    NASA Technical Reports Server (NTRS)

    Chapman, C. P.; Barber, T. A.

    1984-01-01

    Response to input pulse characterizes state of charge of battery. Instrument electronically measures input and response of forcing-function pulse that periodically modulates charge or discharge current.

  14. High-charge-state ion sources

    SciTech Connect

    Clark, D.J.

    1983-06-01

    Sources of high charge state positive ions have uses in a variety of research fields. For heavy ion particle accelerators higher charge state particles give greater acceleration per gap and greater bending strength in a magnet. Thus higher energies can be obtained from circular accelerators of a given size, and linear accelerators can be designed with higher energy gain per length using higher charge state ions. In atomic physics the many atomic transitions in highly charged ions supplies a wealth of spectroscopy data. High charge state ion beams are also used for charge exchange and crossed beam experiments. High charge state ion sources are reviewed. (WHK)

  15. Relativistic hydrodynamics and non-equilibrium steady states

    NASA Astrophysics Data System (ADS)

    Spillane, Michael; Herzog, Christopher P.

    2016-10-01

    We review recent interest in the relativistic Riemann problem as a method for generating a non-equilibrium steady state. In the version of the problem under consideration, the initial conditions consist of a planar interface between two halves of a system held at different temperatures in a hydrodynamic regime. The new double shock solutions are in contrast with older solutions that involve one shock and one rarefaction wave. We use numerical simulations to show that the older solutions are preferred. Briefly we discuss the effects of a conserved charge. Finally, we discuss deforming the relativistic equations with a nonlinear term and how that deformation affects the temperature and velocity in the region connecting the asymptotic fluids.

  16. Charge-equilibrium and radiation of low-energy cosmic rays passing through interstellar medium

    NASA Technical Reports Server (NTRS)

    Rule, D. W.; Omidvar, K.

    1977-01-01

    The charge equilibrium and radiation of an oxygen and an iron beam in the MeV per nucleon energy range, representing a typical beam of low-energy cosmic rays passing through the interstellar medium, is considered. Electron loss of the beam has been taken into account by means of the First Born approximation allowing for the target atom to remain unexcited, or to be excited to all possible states. Electron capture cross sections have been calculated by means of the scaled Oppenheimer-Brinkman-Kramers approximation, taking into account all atomic shells of the target atoms. Radiation of the beam due to electron capture into the excited states of the ion, collisional excitation and collisional inner-shell ionization of the ions has been considered. Effective X-ray production cross sections and multiplicities for the most energetic X-ray lines emitted by the Fe and O beams have been calculated.

  17. Equilibrium charge fluctuations of a charge detector and its effect on a nearby quantum dot

    NASA Astrophysics Data System (ADS)

    Ruiz-Tijerina, David; Vernek, Edson; Ulloa, Sergio

    2014-03-01

    We study the Kondo state of a spin-1/2 quantum dot (QD), in close proximity to a quantum point contact (QPC) charge detector near the conductance regime of the 0.7 anomaly. The electrostatic coupling between the QD and QPC introduces a remote gate on the QD level, which varies with the QPC gate voltage. Furthermore, models for the 0.7 anomaly [Y. Meir et al., PRL 89,196802(2002)] suggest that the QPC lodges a Kondo-screened level with charge-correlated hybridization, which may be also affected by capacitive coupling to the QD, giving rise to a competition between the two Kondo ground states. We model the QD-QPC system as two capacitively-coupled Kondo impurities, and explore the zero-bias transport of both the QD and the QPC for different local gate voltages and coupling strengths, using the numerical renormalization group and variational methods. We find that the capacitive coupling produces a remote gating effect, non-monotonic in the gate voltages, which reduces the gate voltage window for Kondo screening in either impurity, and which can also drive a quantum phase transition out of the Kondo regime. Our study is carried out for intermediate coupling strengths, and as such is highly relevant to experiments; particularly, to recent studies of decoherence effects on QDs. Supported by MWN/CIAM and NSF PIRE.

  18. Static analysis of possible emittance growth of intense charged particle beams with thermal equilibrium distribution

    SciTech Connect

    Kikuchi, Takashi; Horioka, Kazuhiko

    2009-05-15

    Possible emittance growths of intense, nonuniform beams during a transport in a focusing channel are derived as a function of nonlinear field energy and space charge tune depression factors. The nonlinear field energy of the beam with thermal equilibrium distribution is estimated by considering the particle distribution across the cross section of the beam. The results show that the possible emittance growth can be suppressed by keeping the beam particle in thermal equilibrium distribution during the beam transport.

  19. Predicting ion charge state distributions of vacuum arc plasmas

    SciTech Connect

    Anders, A.; Schulke, T.

    1996-04-01

    Multiply charged ions are present in vacuum arc plasmas. The ions are produced at cathode spots, and their charge state distributions (CSDs) depend on the cathode material but only little on the arc current or other parameters as long as the current is relatively low and the anode is not actively involved in the plasma production. There are experimental data of ion CSDs available in the literature for 50 different cathode materials. The CSDs can be calculated based on the assumption that thermodynamic equilibrium is valid in the vicinity of the cathode spot, and the equilibrium CSDs `freeze` at a certain distance from the cathode spot (transition to a non-equilibrium plasma). Plasma temperatures and densities at the `freezing points` have been calculated, and, based on the existence of characteristic groups of elements in the Periodic Table, predictions of CSDs can be made for metallic elements which have not yet been used as cathode materials.

  20. Classical Orbital Paramagnetism in Non-equilibrium Steady State

    NASA Astrophysics Data System (ADS)

    Deshpande, Avinash A.; Kumar, N.

    2017-09-01

    We report the results of our numerical simulation of classical-dissipative dynamics of a charged particle subjected to a non-Markovian stochastic forcing. We find that the system develops a steady-state orbital magnetic moment in the presence of a static magnetic field. Very significantly, the sign of the orbital magnetic moment turns out to be paramagnetic for our choice of parameters, varied over a wide range. This is shown specifically for the case of classical dynamics driven by a Kubo-Anderson type non-Markovian noise. Natural spatial boundary condition was imposed through (1) a soft (harmonic) confining potential, and (2) a hard potential, approximating a reflecting wall. There was no noticeable qualitative difference. What appears to be crucial to the orbital magnetic effect noticed here is the non-Markovian property of the driving noise chosen. Experimental realization of this effect on the laboratory scale, and its possible implications are briefly discussed. We would like to emphasize that the above steady-state classical orbital paramagnetic moment complements, rather than contradicts the Bohr-van Leeuwen (BvL) theorem on the absence of classical orbital diamagnetism in thermodynamic equilibrium.

  1. Equilibrium sedimentation profile of dilute, salt-free charged colloids.

    PubMed

    Wang, Tzu-Yu; Li, Hsien-Tsung; Sheng, Yu-Jane; Tsao, Heng-Kwong

    2008-11-28

    The sedimentation profile of a dilute colloidal solution follows the barometric distribution owing to the balance between gravitational force and thermal fluctuation. However, the electrostatic interactions may lead to significant deviation even in the low volume fraction limit (e.g., 10(-5)). On the basis of Monte Carlo simulations for a dilute, salt-free colloidal dispersion, five regimes can be identified through the resulting colloidal sedimentation profile and the counterion distribution. The electrostatic interactions depends on the Coulomb strength E(c) defined as the ratio of the Bjerrum length to the colloid size. At weak colloid-ion attractions (small E(c)), counterions tend to distribute uniformly in the container. However, both barometric and inflated profiles of colloids can be observed. On the contrary, at strong colloid-ion attraction (large E(c)), counterions accumulate in the vicinity of the colloids. Significant counterion condensation effectively decreases the strength of colloid-colloid repulsion and barometric profile of colloids can be obtained as well. As a result, the sedimentation profile and counterion distribution are indicative of the strength of effective colloid-colloid and colloid-ion interactions. It is also found that local electroneutrality condition is generally not satisfied and charge separation (or internal electric field) is neither a sufficient nor necessary condition for nonbarometric distributions.

  2. The non-equilibrium charge screening effects in diffusion-driven systems with pattern formation

    NASA Astrophysics Data System (ADS)

    Kuzovkov, V. N.; Kotomin, E. A.; de la Cruz, M. Olvera

    2011-07-01

    The effects of non-equilibrium charge screening in mixtures of oppositely charged interacting molecules on surfaces are analyzed in a closed system. The dynamics of charge screening and the strong deviation from the standard Debye-Hückel theory are demonstrated via a new formalism based on computing radial distribution functions suited for analyzing both short-range and long-range spacial ordering effects. At long distances the inhomogeneous molecular distribution is limited by diffusion, whereas at short distances (of the order of several coordination spheres) by a balance of short-range (Lennard-Jones) and long-range (Coulomb) interactions. The non-equilibrium charge screening effects in transient pattern formation are further quantified. It is demonstrated that the use of screened potentials, in the spirit of the Debye-Hückel theory, leads to qualitatively incorrect results.

  3. The non-equilibrium charge screening effects in diffusion-driven systems with pattern formation.

    PubMed

    Kuzovkov, V N; Kotomin, E A; Olvera de la Cruz, M

    2011-07-21

    The effects of non-equilibrium charge screening in mixtures of oppositely charged interacting molecules on surfaces are analyzed in a closed system. The dynamics of charge screening and the strong deviation from the standard Debye-Hückel theory are demonstrated via a new formalism based on computing radial distribution functions suited for analyzing both short-range and long-range spacial ordering effects. At long distances the inhomogeneous molecular distribution is limited by diffusion, whereas at short distances (of the order of several coordination spheres) by a balance of short-range (Lennard-Jones) and long-range (Coulomb) interactions. The non-equilibrium charge screening effects in transient pattern formation are further quantified. It is demonstrated that the use of screened potentials, in the spirit of the Debye-Hückel theory, leads to qualitatively incorrect results.

  4. Role of electric charge in shaping equilibrium configurations of fluid tori encircling black holes

    SciTech Connect

    Kovar, Jiri; Slany, Petr; Stuchlik, Zdenek; Karas, Vladimir; Cremaschini, Claudio; Miller, John C.

    2011-10-15

    Astrophysical fluids may acquire nonzero electrical charge because of strong irradiation or charge separation in a magnetic field. In this case, electromagnetic and gravitational forces may act together and produce new equilibrium configurations, which are different from the uncharged ones. Following our previous studies of charged test particles and uncharged perfect fluid tori encircling compact objects, we introduce here a simple test model of a charged perfect fluid torus in strong gravitational and electromagnetic fields. In contrast to ideal magnetohydrodynamic models, we consider here the opposite limit of negligible conductivity, where the charges are tied completely to the moving matter. This is an extreme limiting case which can provide a useful reference against which to compare subsequent more complicated astrophysically motivated calculations. To clearly demonstrate the features of our model, we construct three-dimensional axisymmetric charged toroidal configurations around Reissner-Nordstroem black holes and compare them with equivalent configurations of electrically neutral tori.

  5. Charge equilibrium and radiation of low-energy cosmic rays passing through interstellar medium

    NASA Technical Reports Server (NTRS)

    Rule, D. W.; Omidvar, K.

    1979-01-01

    The charge equilibrium and radiation of an oxygen and an iron beam in the MeV per nucleon energy range, representing a typical beam of low-energy cosmic rays passing through the interstellar medium, are considered. Electron loss of the beam has been taken into account by means of the first Born approximation, allowing for the target atom to remain unexcited or to be excited to all possible states. Electron-capture cross sections have been calculated by means of the scaled Oppenheimer-Brinkman-Kramers approximation, taking into account all atomic shells of the target atoms and capture into all excited states of the projectile. The capture and loss cross sections are found to be within 20%-30% of the existing experimental values for most of the cases considered. Radiation of the beam due to electron capture into the excited states of the ion, collisional excitation, and collisional inner-shell ionization, taking into account the fluorescence yield of the ions, has been considered. Effective X-ray production cross sections and multiplicities for the most energetic X-ray lines emitted by the Fe and O beams have been calculated, and error estimates made for the results.

  6. Charge Detection Mass Spectrometry with Resolved Charge States

    NASA Astrophysics Data System (ADS)

    Contino, Nathan C.; Pierson, Elizabeth E.; Keifer, David Z.; Jarrold, Martin F.

    2013-01-01

    Charge detection mass spectrometry (CDMS) measurements have been performed for cytochrome c and alcohol dehydrogenase (ADH) monomer using a modified cone trap incorporating a cryogenically cooled JFET. Cooling the JFET increases its transconductance and lowers thermal noise, improving the signal to noise (S/N) ratio. Single ions with as few as 9 elementary charges (e) have been detected. According to simulations, the detection efficiency for ions with a charge of 13 e is 75 %, and for charges above 13 e the detection efficiency rapidly approaches 95 %. With the low limit of detection achieved here, adjacent charge states are easily resolved in the m/ z spectrum, so the accuracy and precision of the image charge measurements can be directly evaluated by comparing the measured image charge to the charge deduced from the m/ z spectrum. For ADH monomer ions with 32 to 43 charges, the root mean square deviation of the measured image charge is around 2.2 e. Ions were trapped for over 1500 cycles. The number of cycles detected appears to be limited mainly by collisions with the background gas.[Figure not available: see fulltext.

  7. SCREENED COULOMB FORMULATION OF THE IONIZATION EQUILIBRIUM EQUATION OF STATE,

    DTIC Science & Technology

    The ionization equilibrium equation of state (IEEOS) is formulated relative to the numerical solutions of the Schrodinger equation with the complete...for hydrogen and iron, where pressures at high densities and temperature are compared with pressures from the equation of state based upon the Thomas...IEEOS represents a significant improvement over the TFD equation of state . (Author)

  8. Aircraft battery state of charge and charge control system

    NASA Astrophysics Data System (ADS)

    Viswanathan, S.; Charkey, A.

    1986-02-01

    This Interim Report describes work done in developing an aircraft battery state of charge and charge control system. The basis for this system developed by ERC is a nickel-oxygen (NiO2) Pilot cell (0.374 Ah). This pilot cell is cycled in tandem with a nickel-cadmium battery. The oxygen pressure of the pilot cell is utilized to determine and control the state of charge of the nickel-cadmium battery. The NiO2 pilot cell baseline performance was determined during this period. The effect of using different nickel electrodes (ERC, SAFT, MARATHON) was also performed.

  9. Diffusive-convective transition in the non-equilibrium charging of an electric double layer

    NASA Astrophysics Data System (ADS)

    Lobaskin, Vladimir; Netz, Roland R.

    2016-12-01

    We study the non-equilibrium electrolyte kinetics in a planar nanocapacitor that is driven by periodically switching surfaces charges using simulations, theory and scaling analysis. The combined effects of inter-ionic charge correlations and hydrodynamic interactions lead to correlated convective behavior for weakly charged ions. These dynamic correlations, signaling the breakdown of the Poisson-Nernst-Planck theory, are distinct from static correlations that are manifested by the crossover from Poisson-Boltzmann to strong-coupling theory that occurs as the ion valency increases.

  10. Equilibrium states and ground state of two-dimensional fluid foams

    SciTech Connect

    Graner, F.; Jiang, Y.; Janiaud, E.; Flament, C.

    2001-01-01

    We study the equilibrium energies of two-dimensional (2D) noncoarsening fluid foams, which consist of bubbles with fixed areas. The equilibrium states correspond to local minima of the total perimeter. We present a theoretical derivation of energy minima; experiments with ferrofluid foams, which can be either highly distorted, locally relaxed, or globally annealed; and Monte Carlo simulations using the extended large-Q Potts model. For a dry foam with small size variance we develop physical insight and an electrostatic analogy, which enables us to (i) find an approximate value of the global minimum perimeter, accounting for (small) area disorder, the topological distribution, and physical boundary conditions; (ii) conjecture the corresponding pattern and topology: small bubbles sort inward and large bubbles sort outward, topological charges of the same signs ''repel'' while charges of the opposite signs ''attract;'' (iii) define local and global markers to determine directly from an image how far a foam is from its ground state; (iv) conjecture that, in a local perimeter minimum at prescribed topology, the pressure distribution and thus the edge curvature are unique. Some results also apply to 3D foams.

  11. Near equilibrium distributions for beams with space charge in linear and nonlinear periodic focusing systems

    SciTech Connect

    Sonnad, Kiran G.; Cary, John R.

    2015-04-15

    A procedure to obtain a near equilibrium phase space distribution function has been derived for beams with space charge effects in a generalized periodic focusing transport channel. The method utilizes the Lie transform perturbation theory to canonically transform to slowly oscillating phase space coordinates. The procedure results in transforming the periodic focusing system to a constant focusing one, where equilibrium distributions can be found. Transforming back to the original phase space coordinates yields an equilibrium distribution function corresponding to a constant focusing system along with perturbations resulting from the periodicity in the focusing. Examples used here include linear and nonlinear alternating gradient focusing systems. It is shown that the nonlinear focusing components can be chosen such that the system is close to integrability. The equilibrium distribution functions are numerically calculated, and their properties associated with the corresponding focusing system are discussed.

  12. Effect of the size of charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma

    NASA Astrophysics Data System (ADS)

    Filippov, A. V.; Derbenev, I. N.

    2016-12-01

    The effect of the size of two charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma is analyzed within the linearized Poisson-Botzmann model. It is established that, under the interaction of two charged dielectric macroparticles in an equilibrium plasma, the forces acting on each particle turn out to be generally unequal. The forces become equal only in the case of conducting macroparticles or in the case of dielectric macroparticles of the same size and charge. They also turn out to be equal when the surface potentials of the macroparticles remain constant under the variation of interparticle distances. Formulas are proposed that allow one to calculate the interaction force with a high degree of accuracy under the condition that the radii of macroparticles are much less than the screening length, which is usually satisfied in experiments with dusty plasmas.

  13. Effect of the size of charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma

    SciTech Connect

    Filippov, A. V. Derbenev, I. N.

    2016-12-15

    The effect of the size of two charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma is analyzed within the linearized Poisson–Botzmann model. It is established that, under the interaction of two charged dielectric macroparticles in an equilibrium plasma, the forces acting on each particle turn out to be generally unequal. The forces become equal only in the case of conducting macroparticles or in the case of dielectric macroparticles of the same size and charge. They also turn out to be equal when the surface potentials of the macroparticles remain constant under the variation of interparticle distances. Formulas are proposed that allow one to calculate the interaction force with a high degree of accuracy under the condition that the radii of macroparticles are much less than the screening length, which is usually satisfied in experiments with dusty plasmas.

  14. Equilibrium charge distribution on a finite straight one-dimensional wire

    NASA Astrophysics Data System (ADS)

    Batle, Josep; Ciftja, Orion; Abdalla, Soliman; Elhoseny, Mohamed; Alkhambashi, Majid; Farouk, Ahmed

    2017-09-01

    The electrostatic properties of uniformly charged regular bodies are prominently discussed on college-level electromagnetism courses. However, one of the most basic problems of electrostatics that deals with how a continuous charge distribution reaches equilibrium is rarely mentioned at this level. In this work we revisit the problem of equilibrium charge distribution on a straight one-dimensional (1D) wire with finite length. The majority of existing treatments in the literature deal with the 1D wire as a limiting case of a higher-dimensional structure that can be treated analytically for a Coulomb interaction potential between point charges. Surprisingly, different models (for instance, an ellipsoid or a cylinder model) may lead to different results, thus there is even some ambiguity on whether the problem is well-posed. In this work we adopt a different approach where we do not start with any higher-dimensional body that reduces to a 1D wire in the appropriate limit. Instead, our starting point is the obvious one, a finite straight 1D wire that contains charge. However, the new tweak in the model is the assumption that point charges interact with each other via a non-Coulomb power-law interaction potential. This potential is well-behaved, allows exact analytical results and approaches the standard Coulomb interaction potential as a limit. The results originating from this approach suggest that the equilibrium charge distribution for a finite straight 1D wire is a uniform charge density when the power-law interaction potential approaches the Coulomb interaction potential as a suitable limit. We contrast such a finding to results obtained using a different regularised logarithmic interaction potential which allows exact treatment in 1D. The present self-contained material may be of interest to instructors teaching electromagnetism as well as students who will discover that simple-looking problems may sometimes pose important scientific challenges.

  15. The Influence of Trapped Ions and Non-equilibrium EDF on Dust Particle Charging

    SciTech Connect

    Sukhinin, G. I.; Fedoseev, A. V.; Antipov, S. N.; Petrov, O. F.; Fortov, V. E.

    2008-09-07

    Dust particles charging in a low-pressure glow discharge was investigated theoretically with the help of model for trapped and free ions coupled with the self-consistent solution of Poisson equation for electric potential. Non-equilibrium (non-Maxwellian) character of electron energy distribution function depending on gas pressure and electric field was also taken into account on the basis of the solution of kinetic Boltzmann equation. The results were compared with the experimental measurements of dust particle charge depending on gas pressure. It was shown that the calculated effective charge, i.e. the difference of the dust particle charge and trapped ion charge, is in a fairly good agreement with the experimental data.

  16. Nonexistence of equilibrium states at absolute negative temperatures

    NASA Astrophysics Data System (ADS)

    Romero-Rochín, Víctor

    2013-08-01

    We show that states of macroscopic systems with purported absolute negative temperatures are not stable under small, yet arbitrary, perturbations. We prove the previous statement using the fact that, in equilibrium, the entropy takes its maximum value. We discuss that, while Ramsey theoretical reformulation of the second law for systems with negative temperatures is logically correct, it must be a priori assumed that those states are in thermodynamic equilibrium. Since we argue that those states cannot occur, reversible processes are impossible, and, thus, Ramsey identification of absolute negative temperatures is untenable.

  17. Free energy for non-equilibrium quasi-stationary states

    NASA Astrophysics Data System (ADS)

    Allahverdyan, A. E.; Martirosyan, N. H.

    2017-03-01

    We study a class of non-equilibrium quasi-stationary states for a Markov system interacting with two different thermal baths. We show that the work done under a slow, external change of parameters admits a potential, i.e., the free energy. Three conditions are needed for the existence of free energy in this non-equilibrium system: time-scale separation between variables of the system, partial controllability (external fields couple only with the slow variable), and an effective detailed balance. These conditions are facilitated in the continuous limit for the slow variable. In contrast to its equilibrium counterpart, the non-equilibrium free energy can increase with temperature. One example of this is that entropy reduction by means of external fields (cooling) can be easier (in the sense of the work cost) if it starts from a higher temperature.

  18. Intrinsic surface reaction equilibrium constants of structurally charged amphoteric hydrotalcite-like compounds.

    PubMed

    Hou, Wan-Guo; Song, Shu E

    2004-01-15

    The relative equations among intrinsic surface reaction equilibrium constants (K in 1-pK model, K(a1)(int) and K(a2)(int) in 2-pK model, and *K(Na)(int) and *K(Cl)(int) in inert electrolyte chemical binding model), points of zero charge (PZC), and structural charge density (sigma(st)) for amphoteric solids with structural charge were established to investigate the effects of sigma(st) on intrinsic equilibrium constants and PZC. The intrinsic equilibrium constants of HTlc with general formulas [(Zn,Mg)(1-x)Al(x)(OH)(2)](Cl,OH)(x) and [Mg(1-x)(Fe,Al)(x)(OH)(2)](Cl,OH)(x) were evaluated. The following main conclusions were obtained. For amphoteric solids with structural charge, a point of zero net charge (PZNC) independent of electrolyte concentration (c) exists. A common intersection point (CIP) should appear among the acid-base titration curves at different c, and the pH at the CIP is pH(PZNC). The pK, pK(a1)(int), and pK(a2)(int) may be expressed as a function of pH(PZNC) and sigma(st), and these intrinsic equilibrium constants can be directly calculated from pH(PZNC) and sigma(st). The inert electrolyte chemical binding does not exist for amphoteric surfaces with structural charge. PZNC is not equal to the point of zero net proton charge (PZNPC) when sigma(st) not equal 0. pH(PZNC) > pH(PZNPC) when sigma(st)>0; pH(PZNC) < pH(PZNPC) when sigma(st)<0; and pH(PZNC) = pH(PZNPC) only when sigma(st)=0. With increasing c, the difference between pH(PZNC) and pH(PZNPC) decreases; i.e., pH(PZNPC) moves forward to pH(PZNC) with increasing c. For the HTlc samples studied, with increasing x, the pH(PZNC) and the pK(a1)(int) and pK(a2)(int) decrease, and the pK increases. These results can be explained on the basis of the affinity of metal cations for H(+) or OH(-) and the electrostatic interaction between the charging surface and H(+) or OH(-).

  19. Pre-equilibrium effects in charge-asymmetric low-energy reactions

    NASA Astrophysics Data System (ADS)

    Zheng, H.; Burrello, S.; Colonna, M.; Baran, V.

    2017-06-01

    We study the pre-equilibrium dipole response in the charge-asymmetric reaction 132Sn +58Ni at Elab = 10 MeV/A, within a semi-classical transport model employing effective interactions for the nuclear mean-field. In particular, we adopt the recently introduced SAMi-J Skyrme interactions, whose parameters are specifically tuned to improve the description of spin-isospin properties of nuclei. Within the same framework, we also discuss pre-equilibrium nucleon emission. Our results show that both mechanisms, i.e., pre-equilibrium dipole oscillations and nucleon emission, are sensitive to the symmetry energy below the saturation density ρ0 (in the range 0.6ρ0 -ρ0), to the momentum dependence of the mean-field potential and to the nucleon-nucleon cross section. Finally, a correlation analysis is applied to examine the impact of the model parameters on observables of experimental interest.

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

    SciTech Connect

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

    2012-06-01

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

  1. Equilibrium Binding and Steady-State Enzyme Kinetics.

    ERIC Educational Resources Information Center

    Dunford, H. Brian

    1984-01-01

    Points out that equilibrium binding and steady-state enzyme kinetics have a great deal in common and that related equations and error analysis can be cast in identical forms. Emphasizes that if one type of problem solution is taught, the other is also taught. Various methods of data analysis are evaluated. (JM)

  2. Equilibrium Binding and Steady-State Enzyme Kinetics.

    ERIC Educational Resources Information Center

    Dunford, H. Brian

    1984-01-01

    Points out that equilibrium binding and steady-state enzyme kinetics have a great deal in common and that related equations and error analysis can be cast in identical forms. Emphasizes that if one type of problem solution is taught, the other is also taught. Various methods of data analysis are evaluated. (JM)

  3. Charged anisotropic matter with linear or nonlinear equation of state

    SciTech Connect

    Varela, Victor; Rahaman, Farook; Ray, Saibal; Chakraborty, Koushik; Kalam, Mehedi

    2010-08-15

    Ivanov pointed out substantial analytical difficulties associated with self-gravitating, static, isotropic fluid spheres when pressure explicitly depends on matter density. Simplifications achieved with the introduction of electric charge were noticed as well. We deal with self-gravitating, charged, anisotropic fluids and get even more flexibility in solving the Einstein-Maxwell equations. In order to discuss analytical solutions we extend Krori and Barua's method to include pressure anisotropy and linear or nonlinear equations of state. The field equations are reduced to a system of three algebraic equations for the anisotropic pressures as well as matter and electrostatic energy densities. Attention is paid to compact sources characterized by positive matter density and positive radial pressure. Arising solutions satisfy the energy conditions of general relativity. Spheres with vanishing net charge contain fluid elements with unbounded proper charge density located at the fluid-vacuum interface. Notably the electric force acting on these fluid elements is finite, although the acting electric field is zero. Net charges can be huge (10{sup 19}C) and maximum electric field intensities are very large (10{sup 23}-10{sup 24} statvolt/cm) even in the case of zero net charge. Inward-directed fluid forces caused by pressure anisotropy may allow equilibrium configurations with larger net charges and electric field intensities than those found in studies of charged isotropic fluids. Links of these results with charged strange quark stars as well as models of dark matter including massive charged particles are highlighted. The van der Waals equation of state leading to matter densities constrained by cubic polynomial equations is briefly considered. The fundamental question of stability is left open.

  4. Low-charge-state RFQ injector

    SciTech Connect

    Shepard, K.W.; Kim, J.W.

    1995-08-01

    Preliminary design work was done for a short, normally-conducting RFQ entrance section for a low-charge-state linac. Early results indicate that a low- frequency (12 MHz) RFQ, operated on a high-voltage platform, and injected with a pre-bunched beam, can provide ATLAS quality beams of ions of charge-to-mass ratio less than 1/132.

  5. Effects of secondary yield parameter variation on predicted equilibrium potential of an object in a charging environment. [using computerized simulation

    NASA Technical Reports Server (NTRS)

    Purvis, C. K.

    1979-01-01

    The sensitivity of predicted equilibrium potential to changes in secondary electron yield parameters was investigated using MATCHG, a simple charging code which incorporates the NASCAP material property formulations. The equilibrium potential was found to be a sensitive function of one of the two parameters specifying secondary electron yield due to proton impact and of essentially all the parameters specifying yield due to electron impact. The information on the electron generated secondary yield parameters was discovered to be obtainable from monoenergetic beam charging data if charging rates as well as equilibrium potentials are accurately recorded.

  6. Role of different nuclear charge radii parameterizations on the thermal equilibrium in nuclear reaction

    NASA Astrophysics Data System (ADS)

    Sangeeta; Kaur, Varinderjit

    2017-09-01

    We emphasize the role of nuclear charge radii parameterizations on the thermal equilibrium by studying the correlation between maximal value of average temperature achieved in highly interacting nuclear matter and nuclear stopping for mass symmetric and asymmetric reactions over the entire collision geometry within the framework of isospin-dependent quantum molecular dynamics (IQMD) model. Our study reveals that the increase in available phase space at initial stage through different nuclear charge radii parameterizations, enhance the temperature of nuclear system and reduces the nuclear stopping for both types of reactions. The influence of nuclear charge radii on the thermalization is more pronounced for mass symmetric reactions compared to mass asymmetric reactions. Moreover, the lighter colliding pair are good probe to study the role of nuclear radius in thermalization.

  7. State of charge sensing means

    SciTech Connect

    Whitford, D.R.

    1980-05-13

    Electrolyte from a battery cell is circulated by pump, through a container which contains a hydrometer float, and back to the cell. The float has an opaque neck which interrupts light passing from a light source assembly to a light receiving assembly, and the receiving assembly controls slave means, which can be an illuminated sign, as for example a group of visible light emitting diodes, the number of which illuminated indicating the density of the electrolyte. The slave means can alternatively be a volt meter, or a battery charger, the rate of charge of which is controlled by a voltage signal.

  8. The Donnan equilibrium: I. On the thermodynamic foundation of the Donnan equation of state.

    PubMed

    Philipse, A; Vrij, A

    2011-05-18

    The thermodynamic equilibrium between charged colloids and an electrolyte reservoir is named after Frederic Donnan who first published on it one century ago (Donnan 1911 Z. Electrochem. 17 572). One of the intriguing features of the Donnan equilibrium is the ensuing osmotic equation of state which is a nonlinear one, even when both colloids and ions obey Van 't Hoff's ideal osmotic pressure law. The Donnan equation of state, nevertheless, is internally consistent; we demonstrate it to be a rigorous consequence of the phenomenological thermodynamics of a neutral bulk suspension equilibrating with an infinite salt reservoir. Our proof is based on an exact thermodynamic relation between osmotic pressure and salt adsorption which, when applied to ideal ions, does indeed entail the Donnan equation of state. Our derivation also shows that, contrary to what is often assumed, the Donnan equilibrium does not require ideality of the colloids: the Donnan model merely evaluates the osmotic pressure of homogeneously distributed ions, in excess of the pressure exerted by an arbitrary reference fluid of uncharged colloids. We also conclude that results from the phenomenological Donnan model coincide with predictions from statistical thermodynamics in the limit of weakly charged, point-like colloids.

  9. The Donnan equilibrium: I. On the thermodynamic foundation of the Donnan equation of state

    NASA Astrophysics Data System (ADS)

    Philipse, A.; Vrij, A.

    2011-05-01

    The thermodynamic equilibrium between charged colloids and an electrolyte reservoir is named after Frederic Donnan who first published on it one century ago (Donnan 1911 Z. Electrochem. 17 572). One of the intriguing features of the Donnan equilibrium is the ensuing osmotic equation of state which is a nonlinear one, even when both colloids and ions obey Van 't Hoff's ideal osmotic pressure law. The Donnan equation of state, nevertheless, is internally consistent; we demonstrate it to be a rigorous consequence of the phenomenological thermodynamics of a neutral bulk suspension equilibrating with an infinite salt reservoir. Our proof is based on an exact thermodynamic relation between osmotic pressure and salt adsorption which, when applied to ideal ions, does indeed entail the Donnan equation of state. Our derivation also shows that, contrary to what is often assumed, the Donnan equilibrium does not require ideality of the colloids: the Donnan model merely evaluates the osmotic pressure of homogeneously distributed ions, in excess of the pressure exerted by an arbitrary reference fluid of uncharged colloids. We also conclude that results from the phenomenological Donnan model coincide with predictions from statistical thermodynamics in the limit of weakly charged, point-like colloids.

  10. Elasto-electro-capillarity: drop equilibrium on a charged, elastic solid.

    PubMed

    Jing, Haoyuan; Sinha, Shayandev; Das, Siddhartha

    2017-01-18

    We present a study here on elasto-electro-capillarity - for the first time, the matter of drop equilibrium on a soft (elastic and incompressible) and charged solid has been studied. Charges on the elastic solid induce an electric double layer or EDL at the solid-drop interface. Our analysis accounts for the electrostatic wetting contribution of the EDL in the overall energy balance. Our results reveal that (a) with an increase in "softness", the equilibrium solid-liquid contact angles show transition from the EDL-modified Young's law (rigid limit) to the EDL-modified Neumann's law (soft limit); (b) the EDL effects invariably enhance solid deformation and lower the apparent contact angle made by the drop with the undeformed solid; (c) the solid contact angles increase and the cusp made by the deformed solid undergoes enhanced rotation due to the EDL effects; and (d) the EDL effects are more prominent for the case where the solid-vapor surface energy exceeds the solid-liquid surface energy. The fact that the EDL effects invariably decrease the overall wetting energy of the system, thereby supporting a larger increase in the elastic energy associated with a larger solid deformation, explains all these findings and establishes that surface charges enhance the "softness" of a soft surface in the context of elastocapillarity.

  11. Electronically shielded solid state charged particle detector

    DOEpatents

    Balmer, D.K.; Haverty, T.W.; Nordin, C.W.; Tyree, W.H.

    1996-08-20

    An electronically shielded solid state charged particle detector system having enhanced radio frequency interference immunity includes a detector housing with a detector entrance opening for receiving the charged particles. A charged particle detector having an active surface is disposed within the housing. The active surface faces toward the detector entrance opening for providing electrical signals representative of the received charged particles when the received charged particles are applied to the active surface. A conductive layer is disposed upon the active surface. In a preferred embodiment, a nonconductive layer is disposed between the conductive layer and the active surface. The conductive layer is electrically coupled to the detector housing to provide a substantially continuous conductive electrical shield surrounding the active surface. The inner surface of the detector housing is supplemented with a radio frequency absorbing material such as ferrite. 1 fig.

  12. Electronically shielded solid state charged particle detector

    DOEpatents

    Balmer, David K.; Haverty, Thomas W.; Nordin, Carl W.; Tyree, William H.

    1996-08-20

    An electronically shielded solid state charged particle detector system having enhanced radio frequency interference immunity includes a detector housing with a detector entrance opening for receiving the charged particles. A charged particle detector having an active surface is disposed within the housing. The active surface faces toward the detector entrance opening for providing electrical signals representative of the received charged particles when the received charged particles are applied to the active surface. A conductive layer is disposed upon the active surface. In a preferred embodiment, a nonconductive layer is disposed between the conductive layer and the active surface. The conductive layer is electrically coupled to the detector housing to provide a substantially continuous conductive electrical shield surrounding the active surface. The inner surface of the detector housing is supplemented with a radio frequency absorbing material such as ferrite.

  13. Electronically shielded solid state charged particle detector

    SciTech Connect

    Balmer, D.K.; Haverty, T.W.; Nordin, C.W.; Tyree, W.H.

    1995-12-31

    An electronically shielded solid state charged particle detector system having enhanced radio frequency interference immunity includes a detector housing with a detector entrance opening for receiving the charged particles. A charged particle detector having an active surface is disposed within the housing. The active surface faces toward the detector entrance opening for providing electrical signals representative of the received charged particles when the received charged particles are applied to the active surface. A conductive layer is disposed upon the active surface. In a preferred embodiment, a nonconductive layer is disposed between the conductive layer and the active surface. The conductive layer is electrically coupled to the detector housing to provide a substantially continuous conductive electrical shield surrounding the active surface. The inner surface of the detector housing is supplemented with a radio frequency absorbing material such as ferrite.

  14. Interaction in equilibrium plasmas of charged macroparticles located in nodes of cubic lattices

    NASA Astrophysics Data System (ADS)

    Filippov, A. V.

    2016-11-01

    Interaction of two charged pointlike macroparticles located at nodes of simple cubic (sc), body-centered cubic (bcc) and face-centered cubic (fcc) lattices in an equilibrium plasma is studied within the linearized Poisson-Boltzmann model. It is shown that the boundary shape has a strong influence on the electrostatic interaction between two macroparticles, which switches from repulsion at small interparticle distances to attraction as it approaches the halflength of a computational cell. It is found that in a case of dust particles arranged in the nodes of the sc, bcc and fcc lattices, the electrostatic force acting on them is equal to zero and the nature of the interaction changes from repulsion to attraction; hence, the infinite sc, bcc and fcc lattices of charged dust particles are thermodynamically stable at rather low temperatures.

  15. Equilibrium state of aggregation in suspensions comprising linear clusters

    NASA Astrophysics Data System (ADS)

    Cohen, Ruben D.

    1988-05-01

    The final state of aggregation in a suspension containing nonbranching, one-dimensional (linear) flocs is investigated. Allowing coagulation to occur at a finite secondary minimum of magnitude V* rather than the infinite primary well, it is realized that the system eventually reaches steady state where a relatively large number of flocs coexist at equilibrium. It is shown that, under this condition, the number of flocs ¯N expected to result is exponentially related to - V* and directly proportional tosqrt {N_0 } , where N o is the initial number of individual particles in the suspension.

  16. Equilibrium state of aggregation in suspensions comprising linear clusters

    SciTech Connect

    Cohen, R.D.

    1988-05-01

    The final state of aggregation in a suspension containing nonbranching, one-dimensional (linear) flocs is investigated. Allowing coagulation to occur at a finite secondary minimum of magnitude V* rather than the infinite primary well, it is realized that the system eventually reaches steady state where a relatively large number of flocs coexist at equilibrium. It is shown that, under this condition, the number of flocs N expected to result is exponentially related to -V* and directly proportional to root N/sub 0/, where N/sub 0/ is the initial number of individual particles in the suspension.

  17. Entropy Production and Non-Equilibrium Steady States

    NASA Astrophysics Data System (ADS)

    Suzuki, Masuo

    2013-01-01

    The long-term issue of entropy production in transport phenomena is solved by separating the symmetry of the non-equilibrium density matrix ρ(t) in the von Neumann equation, as ρ(t) = ρs(t) + ρa(t) with the symmetric part ρs(t) and antisymmetric part ρa(t). The irreversible entropy production (dS/dt)irr is given in M. Suzuki, Physica A 390(2011)1904 by (dS/dt)irr = Tr( {H}(dρ s{(t)/dt))}/T for the Hamiltonian {H} of the relevant system. The general formulation of the extended von Neumann equation with energy supply and heat extraction is reviewed from the author's paper (M. S.,Physica A391(2012)1074). irreversibility; entropy production; transport phenomena; electric conduction; thermal conduction; linear response; Kubo formula; steady state; non-equilibrium density matrix; energy supply; symmetry-separated von Neumann equation; unboundedness.

  18. Liquid-vapor equilibrium-states and critical properties of aluminum from dense plasma equation-of-state

    NASA Astrophysics Data System (ADS)

    Zaghloul, Mofreh

    2016-10-01

    We present successful estimates of the critical properties and liquid-vapor equilibrium states of pure aluminum fluid as predicted from a chemical model for the equation-of-state of hot dense partially ionized plasma. The essential features of strongly-coupled plasma of metal vapors, such as, multiple ionization, Coulomb interactions among charged particles, partial degeneracy, and intensive short range hard core repulsion are taken into consideration. Internal partition functions of neutral, excited, and ionized species are thoughtfully evaluated in a statistical-mechanically consistent way implementing recent developments in the literature. Results predicted from the present model are discussed and carefully examined against available data and predictions in the literature.

  19. Effect of secondary electron emission on nonlinear dust acoustic wave propagation in a complex plasma with positive equilibrium dust charge

    NASA Astrophysics Data System (ADS)

    Bhakta, Subrata; Sarkar, Susmita

    2017-07-01

    In this paper, we have investigated the effect of secondary electron emission on nonlinear propagation of dust acoustic waves in a complex plasma considering equilibrium dust charge positive and compared the results with those obtained in our recently published paper [Bhakta et al., Phys. Plasmas 24, 023704 (2017)] where the equilibrium dust charge was negative. In both papers, primary and secondary electrons are assumed to follow Boltzmann distribution with separate electron temperatures, ions are also Boltzmann distributed, and charged dust grains are inertial. Change in the nature of dust charge (negative to positive) gives rise to some opposite behaviour of wave propagation characteristics in dusty plasma when dust grains are charged by secondary electron emission mechanism. Both adiabatic and nonadiabatic dust charge variations have been separately considered in both the papers. The investigation in this paper shows that compressive dust acoustic soliton propagates in case of adiabatic dust charge variation whose amplitude increases and width decreases with an increase in the strength of the secondary electron emission. This is in contrast to the case of negative equilibrium dust charge which confirms the existence of rarefied dust acoustic soliton with decreasing amplitude and increasing width for an increase in the strength of the secondary electron emission. Nonadiabaticity of dust charge variation in both cases generates dust acoustic shock wave which is oscillatory for weak nonadiabaticity and monotonic for strong nonadiabaticity. For positive equilibrium dust charge, the amplitude of both oscillatory and monotonic shocks increases and oscillation of the oscillatory shock persists longer for stronger secondary electron emission. On the other hand for negative equilibrium dust charge, the amplitude of both the oscillatory and monotonic shocks diminishes with increasing secondary electron emission.

  20. Entropy and equilibrium state of free market models

    NASA Astrophysics Data System (ADS)

    Iglesias, J. R.; de Almeida, R. M. C.

    2012-03-01

    Many recent models of trade dynamics use the simple idea of wealth exchanges among economic agents in order to obtain a stable or equilibrium distribution of wealth among the agents. In particular, a plain analogy compares the wealth in a society with the energy in a physical system, and the trade between agents to the energy exchange between molecules during collisions. In physical systems, the energy exchange among molecules leads to a state of equipartition of the energy and to an equilibrium situation where the entropy is a maximum. On the other hand, in a large class of exchange models, the system converges to a very unequal condensed state, where one or a few agents concentrate all the wealth of the society while the wide majority of agents shares zero or almost zero fraction of the wealth. So, in those economic systems a minimum entropy state is attained. We propose here an analytical model where we investigate the effects of a particular class of economic exchanges that minimize the entropy. By solving the model we discuss the conditions that can drive the system to a state of minimum entropy, as well as the mechanisms to recover a kind of equipartition of wealth.

  1. Scalar Fluctuations from Extended Non-equilibrium Thermodynamic States

    NASA Astrophysics Data System (ADS)

    Nettleton, R. E.

    1985-10-01

    In the framework of extended non-equilibrium thermodynamics, the local non-equilibrium state of a liquid is described by the density, temperature, and a structural variable, ζ, and its rate-of-change. ζ is the ensemble average of a function A (Q) of the configuration co-ordinates, and it is assumed to relax to local equilibrium in a time short compared to the time for diffusion of an appreciable number of particles into the system. By a projection operator technique of Grabert, an equation is derived from the Liouville equation for the distribution of fluctuations in TV, the particle number, and in A and Ȧ. An approximate solution is proposed which exhibits nonequilibrium corrections to the Einstein function in the form of a sum of thermodynamic forces. For a particular structural model, the corresponding non-Einstein contributions to correlation functions are estimated to be very small. For variables of the type considered here, the thermodynamic pressure is found to equal the pressure trace.

  2. Climate and the equilibrium state of land surface hydrology parameterizations

    NASA Technical Reports Server (NTRS)

    Entekhabi, Dara; Eagleson, Peter S.

    1991-01-01

    For given climatic rates of precipitation and potential evaporation, the land surface hydrology parameterizations of atmospheric general circulation models will maintain soil-water storage conditions that balance the moisture input and output. The surface relative soil saturation for such climatic conditions serves as a measure of the land surface parameterization state under a given forcing. The equilibrium value of this variable for alternate parameterizations of land surface hydrology are determined as a function of climate and the sensitivity of the surface to shifts and changes in climatic forcing are estimated.

  3. Equilibrium magnetic states in individual hemispherical permalloy caps

    SciTech Connect

    Streubel, Robert; Schmidt, Oliver G.; Kravchuk, Volodymyr P.; Gaididei, Yuri; Sheka, Denis D.; Makarov, Denys; Kronast, Florian

    2012-09-24

    The magnetization distributions in individual soft magnetic permalloy caps on non-magnetic spherical particles with sizes ranging from 50 to 800 nm are investigated. We experimentally visualize the magnetic structures at the resolution limit of the x-ray magnetic circular dichroism photoelectron emission microscopy (XMCD-PEEM). By analyzing the so-called tail contrast in XMCD-PEEM, the spatial resolution is significantly enhanced, which allowed us to explore magnetic vortices and their displacement on curved surfaces. Furthermore, cap nanostructures are modeled as extruded hemispheres to determine theoretically the phase diagram of equilibrium magnetic states. The calculated phase diagram agrees well with the experimental observations.

  4. Equilibrium state of a trapped two-dimensional Bose gas

    SciTech Connect

    Rath, Steffen P.; Yefsah, Tarik; Guenter, Kenneth J.; Cheneau, Marc; Desbuquois, Remi; Dalibard, Jean; Holzmann, Markus; Krauth, Werner

    2010-07-15

    We study experimentally and numerically the equilibrium density profiles of a trapped two-dimensional {sup 87}Rb Bose gas and investigate the equation of state of the homogeneous system using the local density approximation. We find a clear discrepancy between in situ measurements and quantum Monte Carlo simulations, which we attribute to a nonlinear variation of the optical density of the atomic cloud with its spatial density. However, good agreement between experiment and theory is recovered for the density profiles measured after time of flight, taking advantage of their self-similarity in a two-dimensional expansion.

  5. Rotational transition states: relative equilibrium points in inelastic molecular collisions

    NASA Astrophysics Data System (ADS)

    Wiesenfeld, L.; Faure, A.; Johann, T.

    2003-04-01

    Transition states (TSs) are a key ingredient in the understanding of many chemical reactions. We present here a generalization of TS theory towards rotational excitation in molecular collisions, in a multi-dimensional classical Hamiltonian framework. The treatment is based on relative equilibrium, where the two colliding molecules behave as a single rotating solid object. We illustrate the theory with the help of a simple, yet meaningful, model potential for collisions between H2O and H2, which is of great importance in the astrophysical context. We show that it is the occurrence of a rotational TS that opens up the possibility of significant angular momentum transfer.

  6. Strong electrolyte continuum theory solution for equilibrium profiles, diffusion limitation, and conductance in charged ion channels.

    PubMed Central

    Levitt, D G

    1985-01-01

    The solution for the ion flux through a membrane channel that incorporates the electrolyte nature of the aqueous solution is a difficult theoretical problem that, until now, has not been properly formulated. The difficulty arises from the complicated electrostatic problem presented by a high dielectric aqueous channel piercing a low dielectric lipid membrane. The problem is greatly simplified by assuming that the ratio of the dielectric constant of the water to that of the lipid is infinite. It is shown that this is a good approximation for most channels of biological interest. This assumption allows one to derive simple analytical expressions for the Born image potential and the potential from a fixed charge in the channel, and it leads to a differential equation for the potential from the background electrolyte. This leads to a rigorous solution for the ion flux or the equilibrium potential based on a combination of the Nernst-Planck equation and strong electrolyte theory (i.e., Gouy-Chapman or Debye-Huckel). This approach is illustrated by solving the system of equations for the specific case of a large channel containing fixed negative charges. The following characteristics of this channels are discussed: anion and mono- and divalent cation conductance, saturation of current with increasing concentration, current-voltage relationship, influence of location and valence of fixed charge, and interaction between ions. The qualitative behavior of this channel is similar to that of the acetylcholine receptor channel. PMID:2410048

  7. Tokamak magnetohydrodynamic equilibrium states with axisymmetric boundary and a 3D helical core.

    PubMed

    Cooper, W A; Graves, J P; Pochelon, A; Sauter, O; Villard, L

    2010-07-16

    Magnetohydrodynamic (MHD) equilibrium states with imposed axisymmetric boundary are computed in which a spontaneous bifurcation develops to produce an internal three-dimensional (3D) configuration with a helical structure in addition to the standard axisymmetric system. Equilibrium states with similar MHD energy levels are shown to develop very different geometric structures. The helical equilibrium states resemble saturated internal kink mode structures.

  8. Tokamak Magnetohydrodynamic Equilibrium States with Axisymmetric Boundary and a 3D Helical Core

    SciTech Connect

    Cooper, W. A.; Graves, J. P.; Pochelon, A.; Sauter, O.; Villard, L.

    2010-07-16

    Magnetohydrodynamic (MHD) equilibrium states with imposed axisymmetric boundary are computed in which a spontaneous bifurcation develops to produce an internal three-dimensional (3D) configuration with a helical structure in addition to the standard axisymmetric system. Equilibrium states with similar MHD energy levels are shown to develop very different geometric structures. The helical equilibrium states resemble saturated internal kink mode structures.

  9. Nonlinear equilibrium states in viscoelastic Taylor-Couette flow

    NASA Astrophysics Data System (ADS)

    Nicolaou, Laura; Page, Jacob; Zaki, Tamer

    2016-11-01

    Viscoelastic Taylor-Couette flow exhibits a variety of instabilities, some of which can arise in the absence of inertia altogether. Nonlinear solutions of the equilibrium states are sought, where the distorted mean flow is unchanged and the finite-amplitude instability waves are saturated. A key assumption in the theory is that nonlinearity is restricted to the action of the perturbations on the mean flow. Therefore, the perturbation shape is preserved throughout its growth and saturation, and is specified as a weighted sum of the unstable, linear eigenmodes. At low elasticity, a single unstable mode exists in the form of a stationary Taylor vortex, and the predicted saturated state compares favourably with direct numerical simulation (DNS). DNS reveals that the higher harmonics are an order of magnitude weaker than the fundamental frequency, which substantiates the assumption adopted in the theory. At moderate elasticity, multiple modes become unstable, including axially-travelling elastic rolls and stationary vortices. Equilibrium solutions built from superpositions of these modes explain observations from experiments in the literature over a range of shear rates.

  10. Charge transfer states of the reaction center

    NASA Astrophysics Data System (ADS)

    Scherer, P. O. J.; Fischer, Sighart F.

    1998-08-01

    The energies of the low lying charge transfer states relevant for the photoinduced charge separation are analysed for Rps. viridis. The main prosthetic groups consisting of the special pair dimer P, the two adjacent monomers BL, and BM and the two pheophytines HL and HM are treated together with the surrounding residues quantum mechanically within a supermolecule approach on the basis of an INDO approximation. High order configuration interactions are incorporated to account for polarization effects and long range electrostatic effects of the protein are considered. The results are analyzed with regard to symmetry breaking effects between the L- and the M-branch. Internal reorganization effects within the dimer are also discussed.

  11. Non-equilibrium steady states in supramolecular polymerization

    NASA Astrophysics Data System (ADS)

    Sorrenti, Alessandro; Leira-Iglesias, Jorge; Sato, Akihiro; Hermans, Thomas M.

    2017-06-01

    Living systems use fuel-driven supramolecular polymers such as actin to control important cell functions. Fuel molecules like ATP are used to control when and where such polymers should assemble and disassemble. The cell supplies fresh ATP to the cytosol and removes waste products to sustain steady states. Artificial fuel-driven polymers have been developed recently, but keeping them in sustained non-equilibrium steady states (NESS) has proven challenging. Here we show a supramolecular polymer that can be kept in NESS, inside a membrane reactor where ATP is added and waste removed continuously. Assembly and disassembly of our polymer is regulated by phosphorylation and dephosphorylation, respectively. Waste products lead to inhibition, causing the reaction cycle to stop. Inside the membrane reactor, however, waste can be removed leading to long-lived NESS conditions. We anticipate that our approach to obtain NESS can be applied to other stimuli-responsive materials to achieve more life-like behaviour.

  12. State densities and ionization equilibrium of atoms in dense plasmas

    NASA Astrophysics Data System (ADS)

    Shimamura, Isao; Fujimoto, Takashi

    1990-08-01

    The semiclassical Bohr-Sommerfeld quantization condition is used to derive an approximate analytical expression for the state density of the hydrogen atom in a dense plasma. An ion-sphere model with an infinitely high potential wall is assumed. The expression leads to a universal curve that spans all values of the electron density. The curve is continuous and smooth over the entire energy range, starting from the hydrogenic state density for low-lying bound states and approaching the plane-wave state density in the high-energy limit of the continuum. The number of bound states is approximately proportional to the inverse of the square root of the electron density. Integration of the state density over the Boltzmann distribution of the electronic energy results in an ionization equilibrium relation, leading to modified Saha's equation. The correction factor for this modified equation is a function of both the electron temperature and the electron density, and is expressed as a universal function of the ion coupling parameter.

  13. Solar wind ionization temperatures inferred from the charge state composition of diffuse particle events

    NASA Technical Reports Server (NTRS)

    Galvin, A. B.; Ipavich, F. M.; Gloeckler, G.; Hovestadt, D.; Klecker, B.; Scholer, M.

    1984-01-01

    Detailed measurements of the charge state composition of energetic heavy ions in the diffuse component are presented for the first time. Spectral characteristics and charge state measurements for 12 diffuse ion events observed upstream of the earth's bow shock are reported. One event is analyzed in order to illustrate the basic assumptions and general techniques involved in the determination of charge state composition from the data. The probable solar wind origin of the seed population of the diffuse component is used together with the charge state composition of these heavy ions to estimate the charge state composition in the concurrent solar wind, and hence to infer the equilibrium coronal temperatures associated with a variety of solar wind flows. The results are compared with predicted solar wind values.

  14. Charging of silver bromide aqueous interface: evaluation of interfacial equilibrium constants from surface potential data.

    PubMed

    Preočanin, Tajana; Supljika, Filip; Kallay, Nikola

    2010-06-01

    A single crystal silver bromide electrode (SCr-AgBr) was used to measure the inner surface potential (Ψ(0)) at the silver bromide aqueous electrolyte interface as a function of the activities of Br(-) and Ag(+). Absolute values of the surface potential were calculated from electrode potentials of SCr-AgBr using the value of point of zero charge (pBr(pzc)=6.9 [H.A. Hoyen, R.M. Cole, J. Colloid Interface Sci. 41 (1972) 93.]) as the value of point of zero potential. Measurements were performed in potassium nitrate aqueous solutions. The Ψ(0)(pBr) function was linear and slightly dependent on the ionic strength. The reduction values of the slope with respect to the Nernst equation, expressed by the α coefficient, were 0.880,0.935, and 0.950 at ionic strengths of 10(-4), 10(-3), and 10(-2) mol dm(-3), respectively. The results were successfully interpreted by employing the surface complexation model, developed originally for metal oxides and adapted for silver halides. The thermodynamic ("intrinsic") equilibrium constants for binding of bromide (K(n)(∘)) and silver (K(p)(∘)) ions on the corresponding sites at the silver bromide surface were evaluated as lgK(n)(∘)=3.98; lgK(p)(∘)=2.48. Symmetrical counterion surface association was assumed and equilibrium constants were obtained as lgK(NO(3)(-))(∘)=lgK(K(+))(∘)=4.30.

  15. Macroscopic Fluctuation Theory for Stationary Non-Equilibrium States

    NASA Astrophysics Data System (ADS)

    Bertini, L.; de Sole, A.; Gabrielli, D.; Jona-Lasinio, G.; Landim, C.

    2002-05-01

    We formulate a dynamical fluctuation theory for stationary non-equilibrium states (SNS) which is tested explicitly in stochastic models of interacting particles. In our theory a crucial role is played by the time reversed dynamics. Within this theory we derive the following results: the modification of the Onsager-Machlup theory in the SNS; a general Hamilton-Jacobi equation for the macroscopic entropy; a non-equilibrium, nonlinear fluctuation dissipation relation valid for a wide class of systems; an H theorem for the entropy. We discuss in detail two models of stochastic boundary driven lattice gases: the zero range and the simple exclusion processes. In the first model the invariant measure is explicitly known and we verify the predictions of the general theory. For the one dimensional simple exclusion process, as recently shown by Derrida, Lebowitz, and Speer, it is possible to express the macroscopic entropy in terms of the solution of a nonlinear ordinary differential equation; by using the Hamilton-Jacobi equation, we obtain a logically independent derivation of this result.

  16. Neutron irradiation of bacteria in the presence and absence of secondary charged-particle equilibrium

    SciTech Connect

    Lunec, J.; Cramp, W.A.; Hornsey, S.

    1980-09-01

    The survival rate of Shigella flexneri has been measured for irradiation with 7-MeV neutrons in the presence and absence of secondary charged-particle equilibrium. The data were analyzed to assess the separate response of the cells to the knock-on proton and ..cap alpha..-particle plus heavy-recoil components. A detailed consideration of the frequency of ..cap alpha..-particle and heavy-recoil traversals of the cell has been made to explain our results, and in addition we have applied this approach to analyze the earlier results obtained with mammalian cells. We conclude that of the secondary charged-particles produced by the Hammersmith neutron beam, the highest LET particles, the heavy-recoil nuclei, contribute a minor proportion of damage to bacteria but form a major contribution of damage in mammalian cells. The reduction in oxygen enhancement ratio (OER) with neutrons compared with low LET radiation for mammalian cells is due almost entirely to the influence of the heavy recoils and the contribution of the ..cap alpha..-particle and knock-on protons to the reduction of the OER is relatively minor. For Shigella flexneri the ..cap alpha.. particles and heavy recoils make approximately equal contributions to the reduction in OER.

  17. State of charge indicators for a battery

    DOEpatents

    Rouhani, S. Zia

    1999-01-01

    The present invention relates to state of charge indicators for a battery. One aspect of the present invention utilizes expansion and contraction displacements of an electrode plate of a battery to gauge the state of charge in the battery. One embodiment of a battery of the present invention includes an anodic plate; a cathodic plate; an electrolyte in contact with the anodic and cathodic plates; plural terminals individually coupled with one of the anodic and cathodic plates; a separator intermediate the anodic and cathodic plates; an indicator configured to indicate an energy level of the battery responsive to movement of the separator; and a casing configured to house the anodic and cathodic plates, electrolyte, and separator.

  18. Long-range repulsive charged colloids in and out of equilibrium

    NASA Astrophysics Data System (ADS)

    van der Linden, M. N.

    2013-04-01

    (stabiliser covalently attached to surface). In binary systems we observed the spontaneous formation of alternating strings, with the two charged species having charges of the same sign, but of different magnitude. We investigated long-range repulsive glasses with volume fractions 0.16-0.64, which were obtained upon compression by centrifugation and subsequent expansion of the sediment in gravity. Crystallisation of the glasses was prevented by the presence of small clusters formed during centrifugation. The structure of the glasses was found to be remarkably similar to that of hard-sphere glasses, despite the much longer-range interaction potential. After more than ten weeks the fraction of clustered particles decreased due to spontaneous dissociation of the clusters, and bulk crystallisation of the glasses was observed. We studied experimentally the equilibrium sedimentation profiles in binary mixtures. In a well-tuned experimental system we observed the colloidal Brazil-nut effect, an ordering of the particles contrary to what would be expected on the basis of their buoyant mass: in equilibrium the heavier particles stayed further from the surface onto which the particles sedimented than the lighter particles.

  19. Solar wind ion composition and charge states

    NASA Technical Reports Server (NTRS)

    vonSteiger, R.

    1995-01-01

    The solar wind, a highly tenuous plasma streaming from the Sun into interplanetary space at supersonic speed, is roughly composed of 95% hydrogen and 5% helium by number. All other, heavy elements contribute less than 0.1% by number and thus are truly test particles Nevertheless, these particles provide valuable information not present in the main components. We first discuss the importance of the heavy ions as tracers for processes in the solar atmosphere. Specifically, their relative abundances are found to be different in the solar wind as compared to the photosphere. This fractionation, which is best organized as a function of the first ionization time (FIT) of the elements under solar surface conditions, provides information on the structure of the chromosphere. where it is imparted on the partially ionized material by an atom-ion separation mechanism. Moreover, the charge states of the heavy ions can be used to infer the coronal temperature, since they are frozen-in near the altitude where the expansion time scale overcomes the ionization/recombination time scales. Next, we review the published values of ion abundances in the solar wind, concentrating on the recent results of the SWICS instrument on Ulysses. About 8 elements and more than 20 charge states can be routinely analyzed by this sensor. There is clear evidence that both the composition and the charge state distribution is significantly different in the fast solar wind from the south polar coronal hole, traversed by Ulysses in 1993/94, as compared to the solar wind normally encountered near the ecliptic plane. The fractionation between low- and high-FIT elements is reduced, and the charge states indicate a lower, more uniform coronal temperature in the hole. Finally, we discuss these results in the framework of existing theoretical models of the chromosphere and corona, attempting to identify differences between the low- and high-latitude regions of the solar atmosphere.

  20. Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium.

    PubMed

    Kiss, Péter T; Baranyai, András

    2012-11-21

    We studied the vapor-liquid coexistence region of seven molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS∕G2, COS∕G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004)], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003)], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012)] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011)], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 194102 (2012)]. We calculated the second virial coefficient, the heat of vaporization, equilibrium vapor pressure, the vapor-liquid coexistence curve, and the surface tension in terms of the temperature. We determined and compared the critical temperatures, densities, and pressures of the models. We concluded that the high temperature slope of the (T-ρ) curve accurately predicts the critical temperature. We found that Gaussian charge distributions have clear advantages over the point charges describing the critical region. It is impossible to describe the vapor-liquid coexistence properties consistently with nonpolarizable models, even if their critical temperature is correct.

  1. Model for charge state distributions of heavy Coulomb explosion fragment ions

    SciTech Connect

    Cooney, P.J.; Faibis, A.; Kanter, E.P.; Koenig, W.; Maor, D.; Zabransky, B.J.

    1985-01-01

    We have conclusively demonstrated the systematic shift of the distributions of final charge states, for Coulomb explosion fragments compared to isotachic monatomic ion beams. This shift includes both an enhanced yield of lower charge states (below the equilibrium mean) concomitant with a decrease in the yield of charge states above the mean and thus essentially preserves the shapes of the distributions. From the trends of the data, it was shown that this shift is attributable to an enhanced electron capture probability for ions emerging from the target foil as spatially correlated diatomic clusters. A simple model was presented relating the charge state distributions measured for molecular-ion impact to the equilibrium distribution measured for the case of impact by a monatomic ion beam. This model describes the apparent nonequilibration of the molecular-ion charge state distributions as a simple consequence of electron capture cross sections dependent upon the internuclear separations of the exiting cluster fragments. Because this separation is large compared to the orbital radius of captured electrons, the enhancement of the electron capture cross sections can be treated as a weak perturbation of the potential at the position of the electron. Such an approximation allows the estimation of this enhancement. This model, though admittedly overly simplified, resolves the long-standing problem of understanding the distributions of final charge states when heavy diatomic molecular ions exit from solids.

  2. Equilibrium wave spectrum and sea state bias in satellite altimetry

    NASA Technical Reports Server (NTRS)

    Glazman, Roman E.; Srokosz, Meric A.

    1991-01-01

    For a well-developed sea at equilibrium with a constant wind, the energy-containing range of the wavenumber spectrum for wind-generated gravity waves is approximated by a generalized power law involving the angular spread function and mu, interpreted as a fractal codimension of a small surface patch. Dependence of mu on the wave age is estimated, and the 'Phillips constant', beta, along with the low-wavenumber boundary, k0, of the inertial subrange are analyzed on the basis of the wave action and energy conservation principles. The resulting expressions are employed to evaluate various non-Gaussian statistics of a weakly nonlinear sea surface, which determine the sea state bias in satellite altimetry. The locally accelerated decay of the spectral density function in a high-wavenumber dissipation subrange is pointed out as an important factor of wave dynamics and the geometrical optics treatment of the sea state bias. The analysis is carried out in the approximation of a unidirectional wave field and confined to the case of a well-developed sea.

  3. Equilibrium wave spectrum and sea state bias in satellite altimetry

    NASA Technical Reports Server (NTRS)

    Glazman, Roman E.; Srokosz, Meric A.

    1991-01-01

    For a well-developed sea at equilibrium with a constant wind, the energy-containing range of the wavenumber spectrum for wind-generated gravity waves is approximated by a generalized power law involving the angular spread function and mu, interpreted as a fractal codimension of a small surface patch. Dependence of mu on the wave age is estimated, and the 'Phillips constant', beta, along with the low-wavenumber boundary, k0, of the inertial subrange are analyzed on the basis of the wave action and energy conservation principles. The resulting expressions are employed to evaluate various non-Gaussian statistics of a weakly nonlinear sea surface, which determine the sea state bias in satellite altimetry. The locally accelerated decay of the spectral density function in a high-wavenumber dissipation subrange is pointed out as an important factor of wave dynamics and the geometrical optics treatment of the sea state bias. The analysis is carried out in the approximation of a unidirectional wave field and confined to the case of a well-developed sea.

  4. Electro-Convective and Non-Equilibrium Electro-Osmotic Instability of Electric Conduction from an Electrolyte Solution into a Charge Selective Solid

    NASA Astrophysics Data System (ADS)

    Rubinstein, Isaak

    2006-03-01

    Electro-convection is reviewed as a mechanism of mixing in the diffusion layer of a strong electrolyte adjacent to a charge-selective solid, such as an ion exchange (electrodialysis) membrane or an electrode. Two types of electro-convection in strong electrolytes may be distinguished: bulk electro-convection , due to the action of the electric field upon the residual space charge of a quasi-electro-neutral bulk solution, and convection induced by electro-osmotic slip, due to electric forces acting in the thin electric double layer of either quasi-equilibrium or non-equilibrium type near the solid/liquid interface. According to recent studies, the latter appears to be the likely source of mixing in the diffusion layer, leading to `over-limiting' conductance in electrodialysis. Electro-convection near a uniform charge selective solid/liquid interface sets on as a result of hydrodynamic instability of one-dimensional steady state electric conduction through such an interface. We discuss instabilities of this kind appearing in the full electro-convective and limiting non-equilibrium electro-osmotic formulations. The short- and long-wave aspects of these instabilities are discussed along with the wave-number selection principles and possible sources of low frequency excess electric noise experimentally observed in these systems.

  5. Caloric and entropic temperatures in non-equilibrium steady states

    NASA Astrophysics Data System (ADS)

    Jou, D.; Restuccia, L.

    2016-10-01

    We examine the non-equilibrium consequences of two different definitions of temperature in systems out of equilibrium: one is based on the internal energy (caloric temperature), and the other one on the entropy (entropic temperature). We discuss the relation between the values obtained from these two definitions in ideal gases and in two-level systems.

  6. Transport in Out-of-Equilibrium X X Z Chains: Exact Profiles of Charges and Currents

    NASA Astrophysics Data System (ADS)

    Bertini, Bruno; Collura, Mario; De Nardis, Jacopo; Fagotti, Maurizio

    2016-11-01

    We consider the nonequilibrium time evolution of piecewise homogeneous states in the X X Z spin-1 /2 chain, a paradigmatic example of an interacting integrable model. The initial state can be thought of as the result of joining chains with different global properties. Through dephasing, at late times, the state becomes locally equivalent to a stationary state which explicitly depends on position and time. We propose a kinetic theory of elementary excitations and derive a continuity equation which fully characterizes the thermodynamics of the model. We restrict ourselves to the gapless phase and consider cases where the chains are prepared: (1) at different temperatures, (2) in the ground state of two different models, and (3) in the "domain wall" state. We find excellent agreement (any discrepancy is within the numerical error) between theoretical predictions and numerical simulations of time evolution based on time-evolving block decimation algorithms. As a corollary, we unveil an exact expression for the expectation values of the charge currents in a generic stationary state.

  7. Charge prediction machine: tool for inferring precursor charge states of electron transfer dissociation tandem mass spectra.

    PubMed

    Carvalho, Paulo C; Cociorva, Daniel; Wong, Catherine C L; Carvalho, Maria da Gloria da C; Barbosa, Valmir C; Yates, John R

    2009-03-01

    Electron transfer dissociation (ETD) can dissociate highly charged ions. Efficient analysis of ions dissociated with ETD requires accurate determination of charge states for calculation of molecular weight. We created an algorithm to assign the charge state of ions often used for ETD. The program, Charge Prediction Machine (CPM), uses Bayesian decision theory to account for different charge reduction processes encountered in ETD and can also handle multiplex spectra. CPM correctly assigned charge states to 98% of the 13,097 MS2 spectra from a combined data set of four experiments. In a comparison between CPM and a competing program, Charger (ThermoFisher), CPM produced half the mistakes.

  8. Non-equilibrium plasma experiments at The Pennsylvania State University

    NASA Astrophysics Data System (ADS)

    Knecht, Sean; Bilen, Sven; Micci, Michael

    2013-10-01

    The authors have recently established the capability at The Pennsylvania State University to generate non-equilibrium plasma in atmospheric-pressure air and liquids such as water and saline. The plasma is generated using a high-voltage pulser (Pacific-Electronics PT-55), which is capable of voltage pulses of 75-ns width, peak voltage >50 kV, with rise-times on the order of nanoseconds. The electrodes are tungsten wires of various diameters (50 μm, 175 μm, 254 μm) insulated with nylon tubing. The spacing of the electrodes is controlled with translating mounts with resolution of tens of microns. Spectroscopy (Ocean Optics Model HR2000) is presently used for line identification only. Current and voltage vs. time will be measured with a 500-MHz bandwidth oscilloscope, a high-voltage probe and a shunt resistor connected to the ground side of the circuit. Research directions presently being pursued include the effects of solution electrical conductivity on plasma production and propellant ignition studies. Data from several types of experiments will be presented.

  9. Non-equilibrium energy loss for very highly charged ions in insulators

    SciTech Connect

    Briere, M.A.; Schenkel, T.; Bauer, P.; Amau, A.

    1996-12-31

    The energy loss of 144 keV Ar{sup +16} ions on a bilayer structure of C-CaF{sub 2} has been measured. An asymmetry in the results is found depending on which layer is passed by the ion first: the energy loss is about four times larger when the CaF{sub 2} layer is traversed by the ion first. We interpret this as an indication of the existence of a nonequilibrium charge state of the Ar ions inside the solid in the case of the insulator.

  10. Ionic charge state measurements during He(+)-rich solar particle events

    NASA Technical Reports Server (NTRS)

    Hovestadt, D.; Klecker, B.; Scholer, M.; Gloeckler, G.

    1984-01-01

    Ionic charge state measurements of carbon, oxygen, and iron in He(+)-rich energetic particle events are presented. The data have been obtained with the Max-Planck-Institut/University of Maryland sensor system on the ISEE 3 spacecraft. The ionic charge states cannot be explained in terms of a model in which the coronal temperature determines a charge equilibrium which is subsequently frozen-in nor in terms of charge exchange during transition through coronal matter after acceleration. It is concluded that the acceleration and probably also the injection process is biased against particles with high mass-to-charge ratios. The plasma injected into the acceleration process must consist of material of cold (not greater than 8.5 x 10 to the 4th K) as well as hot (2.5 x 10 to the 6th K) origin. The cold material must be more abundant than the hot material.

  11. The effect of reagent charge state on the charge inversion efficiency of singly charged polyatomic ions in the gas phase.

    PubMed

    Hassell, Kerry M; Hilger, Ryan T; McLuckey, Scott A

    2011-11-07

    A variety of combinations of oppositely charged ions have been reacted to examine the role of the charge state from a multiply protonated or multiply deprotonated reagent ion on the efficiency of conversion of a singly charged ion of opposite polarity to a singly charged ion of the same polarity as the reagent. Maximum efficiencies on the order of tens of percent were observed. A threshold for charge inversion was noted in all cases and, with one exception, a clear decrease in efficiency was also noted at high charge states. A model was developed to predict charge inversion efficiency based on charge states, cross-sections of the reactants, and relevant thermodynamic ion affinity values for the reactants and products. The model predicts a threshold for charge inversion, although the prediction does not match the observed threshold quantitatively. This discrepancy is likely due to a simplifying assumption that is not justified on a quantitative basis but which does reproduce the qualitative trend. The model does not predict the major decrease in efficiency at high charge states. However, calculations show that the kinetic energies of the charge inversion products can lead to significant scattering losses at high charge states of the ion-ion collision complex.

  12. Nickel-hydrogen battery state of charge during low rate trickle charging

    NASA Technical Reports Server (NTRS)

    Lurie, C.; Foroozan, S.; Brewer, J.; Jackson, L.

    1996-01-01

    The NASA AXAF-I program requires high battery state of charge at launch. Traditional approaches to providing high state of charge, during prelaunch operations, require significant battery cooling. The use of active cooling, in the AXAF-I prelaunch environment, was considered and proved to be difficult to implement and very expensive. Accordingly alternate approaches were considered. An approach utilizing adiabatic charging and low rate trickle charge, was investigated and proved successful.

  13. Nickel-hydrogen battery state of charge during low rate trickle charging

    NASA Technical Reports Server (NTRS)

    Lurie, C.; Foroozan, S.; Brewer, J.; Jackson, L.

    1996-01-01

    The NASA AXAF-I program requires high battery state of charge at launch. Traditional approaches to providing high state of charge, during prelaunch operations, require significant battery cooling. The use of active cooling, in the AXAF-I prelaunch environment, was considered and proved to be difficult to implement and very expensive. Accordingly alternate approaches were considered. An approach utilizing adiabatic charging and low rate trickle charge, was investigated and proved successful.

  14. The charge state of electrostatically transported dust on regolith surfaces

    NASA Astrophysics Data System (ADS)

    Schwan, J.; Wang, X.; Hsu, H.-W.; Grün, E.; Horányi, M.

    2017-04-01

    The charge state of dust particles on regolith surfaces exposed to ultraviolet radiation or plasma is investigated for understanding the role of electrostatic dust transport in the surface evolution of airless planetary bodies. Our charge measurement shows that the regolith dust that can be electrostatically transported or lofted carries large negative charges. This result is consistent with our "patched charge model," which predicts that dust particles forming microcavities in the regolith surfaces can attain large negative charges by collecting photoelectrons and/or secondary electrons emitted from neighboring particles and the resulting repulsive forces between these negatively charged particles lead to their mobilization. The observed negative charge polarity is contrary to the generally expected positive charges on the regolith dust emitting photoelectrons. The measured negative charges are orders of magnitude larger than the prediction by classical charging models. Our laboratory measurements provide critical initial charging conditions for regolith dust dynamics studies.

  15. Validity of Saha's equation of thermal ionization for negatively charged spherical particles in complex plasmas in thermal equilibrium

    SciTech Connect

    Sodha, M. S.; Mishra, S. K.

    2011-04-15

    The authors have discussed the validity of Saha's equation for the charging of negatively charged spherical particles in a complex plasma in thermal equilibrium, even when the tunneling of the electrons, through the potential energy barrier surrounding the particle is considered. It is seen that the validity requires the probability of tunneling of an electron through the potential energy barrier surrounding the particle to be independent of the direction (inside to outside and vice versa) or in other words the Born's approximation should be valid.

  16. 77 FR 60005 - Schedule of Charges Outside the United States

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-10-01

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF TRANSPORTATION Federal Aviation Administration Schedule of Charges Outside the United States AGENCY: Federal Aviation... of charges for services of FAA Flight Standards Aviation Safety Inspectors outside the United...

  17. Exit charge state dependence of convoy electron production in heavy-ion solid collisions

    SciTech Connect

    Huelskoetter, H.P.; Burgdoerfer, J.; Sellin, I.A.

    1986-01-01

    The dependence of the yield of convoy electrons emitted near the forward direction in collisions involving fast ions and thin solid targets on the emergent projectile charge state is presented and described in terms of primary electron loss events in the solid. The data include a large array of projectiles, projectile energies and charge states, as well as targets ranging in thickness from the non-equilibrium well into the equilibrium thickness region. The description presented is consistent with other experimental and theoretical results indicating that the convoy electron production is closely linked to the ELC process observed in binary ion-atom collisions, with the dominant contribution to the convoy yield stemming from excited states of the projectiles. 22 refs., 3 figs.

  18. Dynamic relaxation of a levitated nanoparticle from a non-equilibrium steady state.

    PubMed

    Gieseler, Jan; Quidant, Romain; Dellago, Christoph; Novotny, Lukas

    2014-05-01

    Fluctuation theorems are a generalization of thermodynamics on small scales and provide the tools to characterize the fluctuations of thermodynamic quantities in non-equilibrium nanoscale systems. They are particularly important for understanding irreversibility and the second law in fundamental chemical and biological processes that are actively driven, thus operating far from thermal equilibrium. Here, we apply the framework of fluctuation theorems to investigate the important case of a system relaxing from a non-equilibrium state towards equilibrium. Using a vacuum-trapped nanoparticle, we demonstrate experimentally the validity of a fluctuation theorem for the relative entropy change occurring during relaxation from a non-equilibrium steady state. The platform established here allows non-equilibrium fluctuation theorems to be studied experimentally for arbitrary steady states and can be extended to investigate quantum fluctuation theorems as well as systems that do not obey detailed balance.

  19. Metastable states of plasma particles close to a charged surface

    SciTech Connect

    Shavlov, A. V.; Dzhumandzhi, V. A.

    2015-09-15

    The free energy of the plasma particles and the charged surface that form an electroneutral system is calculated on the basis of the Poisson-Boltzmann equation. It is shown that, owing to correlation of light plasma particles near the charged surface and close to heavy particles of high charge, there can be metastable states in plasma. The corresponding phase charts of metastable states of the separate components of plasma, and plasma as a whole, are constructed. These charts depend on temperature, the charge magnitude, the size of the particles, and the share of the charge of the light carriers out of the total charge of the plasma particles.

  20. Numerical Analysis of Threshold between Laser-Supported Detonation and Combustion Wave Using Thermal Non-Equilibrium and Multi-Charged Ionization Model

    NASA Astrophysics Data System (ADS)

    Shiraishi, Hiroyuki; Kumagai, Yuya

    Laser-supported Detonation (LSD), which is one type of Laser-supported Plasma (LSP), is an important phenomenon because it can generate high pressures and temperatures for laser absorption. In this study, using thermal-non-equilibrium model, we numerically simulate LSPs, which are categorized as either LSDs or laser-supported combustion-waves (LSCs). For the analysis model, a two-temperature (heavy particle and electron-temperature) model has been used because the electronic mode excites first in laser absorption and a thermal non-equilibrium state easily arises. In the numerical analysis of the LSDs, laser absorption models are particularly important. Therefore, a multi-charged ionization model is considered to evaluate precisely the propagation and the structure transition of the LSD waves in the proximity of the LSC-LSD threshold. In the new model, the transition of the LSD construction near the threshold, which is indicated by the ionization delay length, becomes more practical.

  1. Directed percolation identified as equilibrium pre-transition towards non-equilibrium arrested gel states

    NASA Astrophysics Data System (ADS)

    Laurati, Marco; Capellmann, Ronja; Kohl, Matthias; Egelhaaf, Stefan; Schmiedeberg, Michael

    The macroscopic properties of gels arise from their slow dynamics and load bearing network structure, which are exploited by nature and in numerous industrial products. However, a link between these structural and dynamical properties has remained elusive. Here we present confocal microscopy exper- iments and simulations of gel-forming colloid-polymer mixtures with competing interactions. They reveal that gel formation is preceded by continuous and directed percolation. Both transitions lead to system spanning networks, but only directed percolation results in extremely slow dynamics, ageing and a shrinking of the gel that resembles syneresis. Therefore, dynamical arrest in gels is found to be linked to a structural transition, namely directed percolation, which is quantitatively associated with the mean number of bonded neighbours. Directed percolation is a universality class of transitions out of equilibrium, our study hence connects gel formation to a well-developed theoretical framework which now can be exploited to achieve a detailed understanding of arrested gels.

  2. Non-equilibrium steady states: fluctuations and large deviations of the density and of the current

    NASA Astrophysics Data System (ADS)

    Derrida, Bernard

    2007-07-01

    These lecture notes give a short review of methods such as the matrix ansatz, the additivity principle or the macroscopic fluctuation theory, developed recently in the theory of non-equilibrium phenomena. They show how these methods allow us to calculate the fluctuations and large deviations of the density and the current in non-equilibrium steady states of systems like exclusion processes. The properties of these fluctuations and large deviation functions in non-equilibrium steady states (for example, non-Gaussian fluctuations of density or non-convexity of the large deviation function which generalizes the notion of free energy) are compared with those of systems at equilibrium.

  3. The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System.

    PubMed

    Lee, Myeong H; Geva, Eitan; Dunietz, Barry D

    2016-05-19

    The dependence of charge-transfer states on interfacial geometry at the phthalocyanine/fullerene organic photovoltaic system is investigated. The effect of deviations from the equilibrium geometry of the donor-donor-acceptor trimer on the energies of and electronic coupling between different types of interfacial electronic excited states is calculated from first-principles. Deviations from the equilibrium geometry are found to destabilize the donor-to-donor charge transfer states and to weaken their coupling to the photoexcited donor-localized states, thereby reducing their ability to serve as charge traps. At the same time, we find that the energies of donor-to-acceptor charge transfer states and their coupling to the donor-localized photoexcited states are either less sensitive to the interfacial geometry or become more favorable due to modifications relative to the equilibrium geometry, thereby enhancing their ability to serve as gateway states for charge separation. Through these findings, we eludicate how interfacial geometry modifications can play a key role in achieving charge separation in this widely studied organic photovoltaic system.

  4. Effect of secondary electron emission on nonlinear dust acoustic wave propagation in a complex plasma with negative equilibrium dust charge

    NASA Astrophysics Data System (ADS)

    Bhakta, Subrata; Ghosh, Uttam; Sarkar, Susmita

    2017-02-01

    In this paper, we have investigated the effect of secondary electron emission on nonlinear propagation of dust acoustic waves in a complex plasma where equilibrium dust charge is negative. The primary electrons, secondary electrons, and ions are Boltzmann distributed, and only dust grains are inertial. Electron-neutral and ion-neutral collisions have been neglected with the assumption that electron and ion mean free paths are very large compared to the plasma Debye length. Both adiabatic and nonadiabatic dust charge variations have been separately taken into account. In the case of adiabatic dust charge variation, nonlinear propagation of dust acoustic waves is governed by the KdV (Korteweg-de Vries) equation, whereas for nonadiabatic dust charge variation, it is governed by the KdV-Burger equation. The solution of the KdV equation gives a dust acoustic soliton, whose amplitude and width depend on the secondary electron yield. Similarly, the KdV-Burger equation provides a dust acoustic shock wave. This dust acoustic shock wave may be monotonic or oscillatory in nature depending on the fact that whether it is dissipation dominated or dispersion dominated. Our analysis shows that secondary electron emission increases nonadiabaticity induced dissipation and consequently increases the monotonicity of the dust acoustic shock wave. Such a dust acoustic shock wave may accelerate charge particles and cause bremsstrahlung radiation in space plasmas whose physical process may be affected by secondary electron emission from dust grains. The effect of the secondary electron emission on the stability of the equilibrium points of the KdV-Burger equation has also been investigated. This equation has two equilibrium points. The trivial equilibrium point with zero potential is a saddle and hence unstable in nature. The nontrivial equilibrium point with constant nonzero potential is a stable node up to a critical value of the wave velocity and a stable focus above it. This critical

  5. Determination of the charge of the plasma proteins and consequent Donnan equilibrium across the capillary barriers in the rat microvasculature.

    PubMed

    Rügheimer, L; Hansell, P; Wolgast, M

    2008-12-01

    Due to the negatively charged proteins in plasma, a Donnan equilibrium will be formed between plasma and interstitium or, as in the glomerulus, between glomerular plasma and Bowman's space. The phenomenon is of great physiological significance in the sense that the electro-osmotic pressure offered by the small ions attracted to the proteins may account for an important part of the total colloid osmotic pressure and also as the electric potential consequent to the Donnan distribution will affect the transcapillary transport of all charged molecular compounds. The present study aimed at estimating the protein charge in rat plasma in order to validate its importance for colloid osmotic pressure and potential. The charge of the plasma proteins was determined in vitro from the concentration of sodium across a cellophane membrane separating a rat plasma sample from saline alone. However, in order to improve the sensitivity of the method, the studies were carried out at an ionic strength of 1/10 of physiological saline. The average charge of plasma was estimated at 0.23 +/- 0.003 mEq g(-1) protein (mean +/- SE), and the standard variation at +/-0.01 mEq g(-1), i.e. about 5%. At the normal protein concentration in Wistar rats of 50 g L(-1), the charge of the proteins in systemic plasma was calculated to be 11.5 mEq L(-1), whereas in glomerular and peritubular capillary plasma, the larger protein concentration increases the protein charge to 14.4 mEq L(-1). The results verify that the plasma protein charge accounts for about one-third of the total colloid osmotic pressure and that the obtained potential will constitute a major driving force for the transport of charged molecular compounds.

  6. Formation of High Charge State Heavy Ion Beams with intense Space Charge

    SciTech Connect

    Seidl, P.A.; Vay, J-L.

    2011-03-01

    High charge-state heavy-ion beams are of interest and used for a number of accelerator applications. Some accelerators produce the beams downstream of the ion source by stripping bound electrons from the ions as they pass through a foil or gas. Heavy-ion inertial fusion (HIF) would benefit from low-emittance, high current ion beams with charge state >1. For these accelerators, the desired dimensionless perveance upon extraction from the emitter is {approx}10{sup -3}, and the electrical current of the beam pulse is {approx}1 A. For accelerator applications where high charge state and very high current are desired, space charge effects present unique challenges. For example, in a stripper, the separation of charge states creates significant nonlinear space-charge forces that impact the beam brightness. We will report on the particle-in-cell simulation of the formation of such beams for HIF, using a thin stripper at low energy.

  7. Solid state cloaking for electrical charge carrier mobility control

    DOEpatents

    Zebarjadi, Mona; Liao, Bolin; Esfarjani, Keivan; Chen, Gang

    2015-07-07

    An electrical mobility-controlled material includes a solid state host material having a controllable Fermi energy level and electrical charge carriers with a charge carrier mobility. At least one Fermi level energy at which a peak in charge carrier mobility is to occur is prespecified for the host material. A plurality of particles are distributed in the host material, with at least one particle disposed with an effective mass and a radius that minimize scattering of the electrical charge carriers for the at least one prespecified Fermi level energy of peak charge carrier mobility. The minimized scattering of electrical charge carriers produces the peak charge carrier mobility only at the at least one prespecified Fermi level energy, set by the particle effective mass and radius, the charge carrier mobility being less than the peak charge carrier mobility at Fermi level energies other than the at least one prespecified Fermi level energy.

  8. Classifying magnetic and superfluid equilibrium states in magnets with the spin s = 1

    NASA Astrophysics Data System (ADS)

    Kovalevskii, M. Yu.

    2016-03-01

    Based on the method of quasiaverages, we classify magnetic and superfluid equilibrium states in magnets with the spin s = 1. Under certain simplifications, assumptions about the residual symmetry of degenerate states and the transformation properties of order parameter operators under transformations generated by additive integrals of motions lead to linear algebraic equations for a classification of the equilibrium means of the order parameters. We consider different cases of the magnetic SO(3) or SU(3) symmetry breaking and obtain solutions for the vector and tensor order parameters for particular forms of the parameters of the residual symmetry generators. We study the equilibriums of magnets with simultaneously broken phase and magnetic symmetries. We find solutions of the classification equations for superfluid equilibrium states and establish relations between the parameters of the residual symmetry generator that allow the thermodynamic coexistence of nonzero equilibrium means of the order parameters.

  9. Excited-state charging energies in quantum dots investigated by terahertz photocurrent spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Y.; Shibata, K.; Nagai, N.; Ndebeka-Bandou, C.; Bastard, G.; Hirakawa, K.

    2016-06-01

    We have investigated the excited-state (ES) charging energies in quantum dots (QDs) by measuring a terahertz (THz)-induced photocurrent in a single-electron transistor (SET) geometry that contains a single InAs QD between metal nanogap electrodes. A photocurrent is produced in the QD SETs through THz intersublevel transitions and the subsequent resonant tunneling. We have found that the photocurrent exhibits stepwise change even within one Coulomb blockaded region as the electrochemical potential in the QD is swept by the gate voltage. From the threshold for the photocurrent generation, we have determined the charging energies for adding an electron in the photoexcited state in the QD. Furthermore, the charging energies for the ESs with different electron configurations are clearly resolved. The present THz photocurrent measurements are essentially dynamical experiments and allow us to analyze electronic properties in off-equilibrium states in the QD.

  10. [The accuracy of rapid equilibrium assumption in steady-state enzyme kinetics is the function of equilibrium segment structure and properties].

    PubMed

    Vrzheshch, P V

    2015-01-01

    Quantitative evaluation of the accuracy of the rapid equilibrium assumption in the steady-state enzyme kinetics was obtained for an arbitrary mechanism of an enzyme-catalyzed reaction. This evaluation depends only on the structure and properties of the equilibrium segment, but doesn't depend on the structure and properties of the rest (stationary part) of the kinetic scheme. The smaller the values of the edges leaving equilibrium segment in relation to values of the edges within the equilibrium segment, the higher the accuracy of determination of intermediate concentrations and reaction velocity in a case of the rapid equilibrium assumption.

  11. A unified approach to modelling the charge state of monatomic hydrogen and other defects in crystalline silicon

    NASA Astrophysics Data System (ADS)

    Sun, Chang; Rougieux, Fiacre E.; Macdonald, Daniel

    2015-01-01

    There are a number of existing models for estimating the charge states of defects in silicon. In order of increasing complexity, these are (a) the Fermi-Dirac distribution, (b) the Shockley-Last model, (c) the Shockley-Read-Hall model, and (d) the Sah-Shockley model. In this work, we demonstrate their consistency with the general occupancy ratio α, and show that this parameter can be universally applied to predict the charge states of both monovalent and multivalent deep levels, under either thermal equilibrium or steady-state conditions with carrier injection. The capture cross section ratio is shown to play an important role in determining the charge state under non-equilibrium conditions. The application of the general occupancy ratio is compared with the quasi-Fermi levels, which are sometimes used to predict the charge states in the literature, and the conditions where the latter can be a good approximation are identified. The general approach is then applied to the prediction of the temperature- and injection level-dependent charge states for the technologically important case of multivalent monatomic hydrogen, and several other key monovalent deep levels including Fe, Cr, and the boron-oxygen complex in silicon solar cells. For the case of hydrogen, we adapt the model of Herring et al., which describes the charge states of hydrogen in thermal equilibrium, and generalize it for non-equilibrium conditions via the inclusion of the general occupancy ratio, while retaining the pre-factors which make the model more complete. Based on these results, the impact of temperature and injection on the hydrogenation of the key monovalent defects, and other pairing reactions, are discussed, demonstrating that the presented model provides a rigorous methodology for understanding the impact of charge states.

  12. Equilibrium and kinetic aspects of sodium cromoglycate adsorption on chitosan: mass uptake and surface charging considerations.

    PubMed

    de Lima, C R M; Pereira, M R; Fonseca, J L C

    2013-09-01

    Chitosan has more and more been suggested as a material for use as adsorbent in the treatment of effluents as well as in the synthesis of drug-loaded nanoparticles for controlled release. In both cases, a good understanding of the process of adsorption, both kinetically and in terms of equilibrium, has an importance of its own. In this manuscript we study the interaction between sodium cromoglycate, a drug used in asthma treatment, and chitosan. Equilibrium experiments showed that Sips (or Freundlich-Langmuir) isotherm described well the resultant data and adsorption possibly occurred as in multilayers. A model based on ordinary reaction-rate theory, compounded of two processes, each one with a correlated velocity constant, described the kinetics of sorption. Kinetic and equilibrium data suggested the possibility of surface rearrangement, favored by the increase of temperature.

  13. Observations of Nighttime HONO in an Urban Area: Steady States, Dynamic Equilibrium States and Reversible Reservoirs

    NASA Astrophysics Data System (ADS)

    McLaren, Robert; Wojtal, Patryk

    2013-04-01

    Nitrous acid (HONO) is an important radical precursor in the troposphere. Recent consensus suggests that HONO is formed in the dark through the heterogeneous hydrolysis of NO2 on surfaces (2 NO2 + H2O -> HONO + HNO3), largely dominated by hydrolysis on ground surfaces and a smaller contribution from aerosol surfaces. Frequently a steady state of HONO is observed (dHONO/dt ~ 0) at night, which has been ascribed to a balance between heterogeneous formation and dry deposition. The fate of the surface deposited HONO remains an open question with the possibilities including the permanent loss of N(III), accumulation of surface reservoirs of N(III) at night, and/or a full dynamic equilibrium that partitions HONO between the atmosphere and water on the surface. Surface reservoirs of N(III) accumulated at night could act as a source of HONO the next day. Here we report measurements of HONO by DOAS in Toronto for a 1-year period. Of interest is the frequently observed phenomena of a fast approach to a steady state at sunset with rates of increase of d[HONO]/dt = 1.4 ppb/hr (with snow cover) and long periods in which the mixing ratio of HONO is constant with a median level of ~ 1.1 ppb. We discuss these observations in the context of the steady state being attributable to a dynamic equilibrium state.

  14. Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres

    NASA Astrophysics Data System (ADS)

    Palberg, Thomas; Wette, Patrick; Herlach, Dieter M.

    2016-02-01

    The interfacial free energy is a central quantity in crystallization from the metastable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from these data effective nonequilibrium values for the interfacial free energy between the emerging bcc nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory (CNT). A strictly linear increase of the interfacial free energy was observed as a function of increased metastability. Here, we further analyze these data for five aqueous suspensions of charged spheres and one binary mixture. We utilize a simple extrapolation scheme and interpret our findings in view of Turnbull's empirical rule. This enables us to present the first systematic experimental estimates for a reduced interfacial free energy, σ0 ,b c c, between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ0 ,b c c are on the order of a few kBT . Their values are not correlated to any of the electrostatic interaction parameters but rather show a systematic decrease with increasing size polydispersity and a lower value for the mixture as compared to the pure components. At the same time, σ0 also shows an approximately linear correlation to the entropy of freezing. The equilibrium interfacial free energy of strictly monodisperse charged spheres may therefore be still greater.

  15. Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres.

    PubMed

    Palberg, Thomas; Wette, Patrick; Herlach, Dieter M

    2016-02-01

    The interfacial free energy is a central quantity in crystallization from the metastable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from these data effective nonequilibrium values for the interfacial free energy between the emerging bcc nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory (CNT). A strictly linear increase of the interfacial free energy was observed as a function of increased metastability. Here, we further analyze these data for five aqueous suspensions of charged spheres and one binary mixture. We utilize a simple extrapolation scheme and interpret our findings in view of Turnbull's empirical rule. This enables us to present the first systematic experimental estimates for a reduced interfacial free energy, σ(0,bcc), between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ(0,bcc) are on the order of a few k(B)T. Their values are not correlated to any of the electrostatic interaction parameters but rather show a systematic decrease with increasing size polydispersity and a lower value for the mixture as compared to the pure components. At the same time, σ(0) also shows an approximately linear correlation to the entropy of freezing. The equilibrium interfacial free energy of strictly monodisperse charged spheres may therefore be still greater.

  16. Effect of charge regulation on steric mass-action equilibrium for the ion-exchange adsorption of proteins.

    PubMed

    Shen, Hong; Frey, Douglas D

    2005-06-24

    A thermodynamic formalism is developed for incorporating the effects of charge regulation on the ion-exchange adsorption of proteins under mass-overloaded conditions as described by the steric mass-action (SMA) isotherm. To accomplish this, the pH titration behavior of a protein and the associated adsorption equilibrium of the various charged forms of a protein are incorporated into a model which also accounts for the steric hindrance of salt counterions caused by protein adsorption. For the case where the protein is dilute, the new model reduces to the protein adsorption model described recently by the authors which accounts for charge regulation. Similarly, the new model reduces to the steric mass-action isotherm developed by Brooks and Cramer which applies to mass-overloaded conditions for the case where charge regulation is ignored so that the protein has a fixed charge. Calculations using the new model were found to agree with experimental data for the adsorption of bovine serum albumin (BSA) on an anion-exchange column packing when using reasonable physical properties. The new model was also used to develop an improved theoretical criterion for determining the conditions required for an adsorbed species to displace a protein in displacement chromatography when the pH is near the protein pI.

  17. 78 FR 61446 - Schedule of Charges Outside the United States

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-10-03

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF TRANSPORTATION Federal Aviation Administration Schedule of Charges Outside the United States AGENCY: Federal Aviation... for services of FAA Flight Standards Aviation Safety Inspectors outside the United States....

  18. 75 FR 65401 - Schedule of Charges Outside the United States

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-22

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF TRANSPORTATION Federal Aviation Administration Schedule of Charges Outside the United States AGENCY: Federal Aviation... for services of FAA Flight Standards Aviation Safety Inspectors outside the United States....

  19. Charge state evolution of 2 MeV/u sulfur ion passing through thin carbon foil

    NASA Astrophysics Data System (ADS)

    Imai, M.; Sataka, M.; Kawatsura, K.; Takahiro, K.; Komaki, K.; Shibata, H.; Sugai, H.; Nishio, K.

    2007-03-01

    Charge state distribution and its evolution for 2.0 MeV/u sulfur ions after passing through 0.9, 1.1, 1.5, 2.0, 3.0, 4.7, 6.9 and 10 μg/cm2 carbon foils have been extensively studied following our previous paper [M. Imai, M. Sataka, K. Kawatsura, K. Takahiro, K. Komaki, H. Shibata, H. Sugai, K. Nishio, Nucl. Instr. and Meth. B 230 (2005) 63] to derive data for all the initial charge states between 6+ and 14+. Measured charge state distributions, their mean charge states and distribution widths do not flat off to establish equilibrium within the measured target thickness, and an overshooting feature of the distribution width for S6+ projectile is observed around 1 μg/cm2 in the target thickness. Two kinds of calculations, one based on rate equations accounting only for single charge transfer and the other applying ETACHA code, show good agreements with the experimental evolutions of mean charge and distribution width.

  20. Quantum dynamics of charge state in silicon field evaporation

    NASA Astrophysics Data System (ADS)

    Silaeva, Elena P.; Uchida, Kazuki; Watanabe, Kazuyuki

    2016-08-01

    The charge state of an ion field-evaporating from a silicon-atom cluster is analyzed using time-dependent density functional theory coupled to molecular dynamics. The final charge state of the ion is shown to increase gradually with increasing external electrostatic field in agreement with the average charge state of silicon ions detected experimentally. When field evaporation is triggered by laser-induced electronic excitations the charge state also increases with increasing intensity of the laser pulse. At the evaporation threshold, the charge state of the evaporating ion does not depend on the electrostatic field due to the strong contribution of laser excitations to the ionization process both at low and high laser energies. A neutral silicon atom escaping the cluster due to its high initial kinetic energy is shown to be eventually ionized by external electrostatic field.

  1. Quantum dynamics of charge state in silicon field evaporation

    SciTech Connect

    Silaeva, Elena P.; Uchida, Kazuki; Watanabe, Kazuyuki

    2016-08-15

    The charge state of an ion field-evaporating from a silicon-atom cluster is analyzed using time-dependent density functional theory coupled to molecular dynamics. The final charge state of the ion is shown to increase gradually with increasing external electrostatic field in agreement with the average charge state of silicon ions detected experimentally. When field evaporation is triggered by laser-induced electronic excitations the charge state also increases with increasing intensity of the laser pulse. At the evaporation threshold, the charge state of the evaporating ion does not depend on the electrostatic field due to the strong contribution of laser excitations to the ionization process both at low and high laser energies. A neutral silicon atom escaping the cluster due to its high initial kinetic energy is shown to be eventually ionized by external electrostatic field.

  2. Imaging the equilibrium state and magnetization dynamics of partially built hard disk write heads

    SciTech Connect

    Valkass, R. A. J. Yu, W.; Shelford, L. R.; Keatley, P. S.; Loughran, T. H. J.; Hicken, R. J.; Cavill, S. A.; Laan, G. van der; Dhesi, S. S.; Bashir, M. A.; Gubbins, M. A.; Czoschke, P. J.; Lopusnik, R.

    2015-06-08

    Four different designs of partially built hard disk write heads with a yoke comprising four repeats of NiFe (1 nm)/CoFe (50 nm) were studied by both x-ray photoemission electron microscopy (XPEEM) and time-resolved scanning Kerr microscopy (TRSKM). These techniques were used to investigate the static equilibrium domain configuration and the magnetodynamic response across the entire structure, respectively. Simulations and previous TRSKM studies have made proposals for the equilibrium domain configuration of similar structures, but no direct observation of the equilibrium state of the writers has yet been made. In this study, static XPEEM images of the equilibrium state of writer structures were acquired using x-ray magnetic circular dichroism as the contrast mechanism. These images suggest that the crystalline anisotropy dominates the equilibrium state domain configuration, but competition with shape anisotropy ultimately determines the stability of the equilibrium state. Dynamic TRSKM images were acquired from nominally identical devices. These images suggest that a longer confluence region may hinder flux conduction from the yoke into the pole tip: the shorter confluence region exhibits clear flux beaming along the symmetry axis, whereas the longer confluence region causes flux to conduct along one edge of the writer. The observed variations in dynamic response agree well with the differences in the equilibrium magnetization configuration visible in the XPEEM images, confirming that minor variations in the geometric design of the writer structure can have significant effects on the process of flux beaming.

  3. KMS-like properties of local equilibrium states in quantum field theory

    NASA Astrophysics Data System (ADS)

    Gransee, Michael; Pinamonti, Nicola; Verch, Rainer

    2017-07-01

    A new condition, called ;Local KMS Condition;, characterizing states of a quantum field to which one can ascribe, at a given spacetime point, a temperature, is introduced in this article. It will be shown that the Local KMS Condition (LKMS condition) is equivalent to the Local Thermal Equilibrium (LTE) condition, proposed previously by Buchholz, Ojima and Roos, for states of the quantized scalar Klein-Gordon field that fulfill the analytic microlocal spectrum condition. Therefore, known examples of states fulfilling the LTE condition provide examples of states obeying the LKMS condition with a temperature distribution varying in space and time. The results extend to the generalized cases of mixed-temperature LKMS and LTE states. The LKMS condition therefore provides a promising generalization of the KMS condition, which characterizes global thermal equilibrium states with respect to an inertial time evolution, to states which are globally out of equilibrium but still possess a local temperature distribution.

  4. Size distribution of magnetic charge domains in thermally activated but out-of-equilibrium artificial spin ice

    PubMed Central

    Montaigne, F.; Lacour, D.; Chioar, I. A.; Rougemaille, N.; Louis, D.; Murtry, S. Mc; Riahi, H.; Burgos, B. Santos; Menteş, T. O.; Locatelli, A.; Canals, B.; Hehn, M.

    2014-01-01

    A crystal of emerging magnetic charges is expected in the phase diagram of the dipolar kagomé spin ice. An observation of charge crystallites in thermally demagnetized artificial spin ice arrays has been recently reported by S. Zhang and coworkers1 and explained through the thermodynamics of the system as it approaches a charge-ordered state. Following a similar approach, we have generated a partial order of magnetic charges in an artificial kagomé spin ice lattice made out of ferrimagnetic material having a Curie temperature of 475 K. A statistical study of the size of the charge domains reveals an unconventional sawtooth distribution. This distribution is in disagreement with the predictions of the thermodynamic model and is shown to be a signature of the kinetic process governing the remagnetization. PMID:25029620

  5. Size distribution of magnetic charge domains in thermally activated but out-of-equilibrium artificial spin ice.

    PubMed

    Montaigne, F; Lacour, D; Chioar, I A; Rougemaille, N; Louis, D; Mc Murtry, S; Riahi, H; Burgos, B Santos; Menteş, T O; Locatelli, A; Canals, B; Hehn, M

    2014-07-16

    A crystal of emerging magnetic charges is expected in the phase diagram of the dipolar kagomé spin ice. An observation of charge crystallites in thermally demagnetized artificial spin ice arrays has been recently reported by S. Zhang and coworkers and explained through the thermodynamics of the system as it approaches a charge-ordered state. Following a similar approach, we have generated a partial order of magnetic charges in an artificial kagomé spin ice lattice made out of ferrimagnetic material having a Curie temperature of 475 K. A statistical study of the size of the charge domains reveals an unconventional sawtooth distribution. This distribution is in disagreement with the predictions of the thermodynamic model and is shown to be a signature of the kinetic process governing the remagnetization.

  6. Charge-displacement analysis for excited states

    SciTech Connect

    Ronca, Enrico Tarantelli, Francesco; Pastore, Mariachiara Belpassi, Leonardo; De Angelis, Filippo; Angeli, Celestino; Cimiraglia, Renzo

    2014-02-07

    We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.

  7. Charge-displacement analysis for excited states

    NASA Astrophysics Data System (ADS)

    Ronca, Enrico; Pastore, Mariachiara; Belpassi, Leonardo; De Angelis, Filippo; Angeli, Celestino; Cimiraglia, Renzo; Tarantelli, Francesco

    2014-02-01

    We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.

  8. Charge state hysteresis in semiconductor quantum dots

    SciTech Connect

    Yang, C. H.; Rossi, A. Lai, N. S.; Leon, R.; Lim, W. H.; Dzurak, A. S.

    2014-11-03

    Semiconductor quantum dots provide a two-dimensional analogy for real atoms and show promise for the implementation of scalable quantum computers. Here, we investigate the charge configurations in a silicon metal-oxide-semiconductor double quantum dot tunnel coupled to a single reservoir of electrons. By operating the system in the few-electron regime, the stability diagram shows hysteretic tunnelling events that depend on the history of the dots charge occupancy. We present a model which accounts for the observed hysteretic behaviour by extending the established description for transport in double dots coupled to two reservoirs. We demonstrate that this type of device operates like a single-electron memory latch.

  9. Turbulence Modeling Effects on the Prediction of Equilibrium States of Buoyant Shear Flows

    NASA Technical Reports Server (NTRS)

    Zhao, C. Y.; So, R. M. C.; Gatski, T. B.

    2001-01-01

    The effects of turbulence modeling on the prediction of equilibrium states of turbulent buoyant shear flows were investigated. The velocity field models used include a two-equation closure, a Reynolds-stress closure assuming two different pressure-strain models and three different dissipation rate tensor models. As for the thermal field closure models, two different pressure-scrambling models and nine different temperature variance dissipation rate, Epsilon(0) equations were considered. The emphasis of this paper is focused on the effects of the Epsilon(0)-equation, of the dissipation rate models, of the pressure-strain models and of the pressure-scrambling models on the prediction of the approach to equilibrium turbulence. Equilibrium turbulence is defined by the time rate (if change of the scaled Reynolds stress anisotropic tensor and heat flux vector becoming zero. These conditions lead to the equilibrium state parameters. Calculations show that the Epsilon(0)-equation has a significant effect on the prediction of the approach to equilibrium turbulence. For a particular Epsilon(0)-equation, all velocity closure models considered give an equilibrium state if anisotropic dissipation is accounted for in one form or another in the dissipation rate tensor or in the Epsilon(0)-equation. It is further found that the models considered for the pressure-strain tensor and the pressure-scrambling vector have little or no effect on the prediction of the approach to equilibrium turbulence.

  10. Coulometer battery state-of-charge indicator

    NASA Technical Reports Server (NTRS)

    Birchenough, A. G.; Secunde, R.

    1970-01-01

    Mercury-column electrochemical coulometer is a linear ampere-hour integrating device consisting of a sealed glass tube containing two columns of mercury separated by a gap containing an electrolyte. The drive circuit uses operational amplifier techniques to match nonlinear charge-discharge characteristics of an alkaline battery.

  11. Quenching of antihydrogen gravitational states by surface charges

    NASA Astrophysics Data System (ADS)

    Voronin, A. Yu; Kupriyanova, E. A.; Lambrecht, A.; Nesvizhevsky, V. V.; Reynaud, S.

    2016-10-01

    We study the effect of the quenching of antihydrogen quantum states near the surface of a material in the Earth's gravitational field by local charges randomly distributed along a mirror surface. The quenching reduces the probability of quantum reflection because of the additional atom-charge interaction, and thus the nonadiabatic transitions to excited gravitational states. Our approach is suitable when accounting for quenching caused by any kind of additional interaction with a characteristic range much smaller than the typical gravitational state wavelength.

  12. The ECRIS charge state breeding project at TRIUMF.

    PubMed

    Ames, F; Baartman, R; Bricault, P; Jayamanna, K; McDonald, M; Schmor, P; Spanjers, T; Yuan, D H L; Lamy, T

    2008-02-01

    The performance of charge state breeding with an electron cyclotron resonance (ECR) ion source intended to increase the charge state of online produced radioactive ions at the ISAC facility at TRIUMF has been investigated. A 14 GHz PHOENIX from PANTECHNIK has been setup on a test bench. Singly charged ions have been produced with several ion sources typical for the on-line operation and were injected into the charge breeder. The main purpose of the tests has been the optimization of the efficiency for the charge breeding into the desired charge state. Maximum efficiencies reached so far with the standard one step deceleration of the ions in front of the plasma are up to about 6% for noble gas ions and about 3.5% for alkalines. As ion optics simulations show, the acceptance can be increased by a two step deceleration. In order to meet the velocity acceptance of the accelerator at different A/q values a similar two gap acceleration system for the highly charged ions has been installed to allow the source to run at different voltages. For the further beam transport to the accelerator, cross sections for charge exchange of the highly charged ions with the residual gas have been determined.

  13. Effects of Solvent on the Maximum Charge State and Charge State Distribution of Protein Ions Produced by Electrospray Ionization

    PubMed Central

    Iavarone, Anthony T.; Jurchen, John C.; Williams, Evan R.

    2005-01-01

    The effects of solvent composition on both the maximum charge states and charge state distributions of analyte ions formed by electrospray ionization were investigated using a quadrupole mass spectrometer. The charge state distributions of cytochrome c and myoglobin, formed from 47%/50%/3% water/solvent/acetic acid solutions, shift to lower charge (higher m/z) when the 50% solvent fraction is changed from water to methanol, to acetonitrile, to isopropanol. This is also the order of increasing gas-phase basicities of these solvents, although other physical properties of these solvents may also play a role. The effect is relatively small for these solvents, possibly due to their limited concentration inside the electrospray interface. In contrast, the addition of even small amounts of diethylamine (<0.4%) results in dramatic shifts to lower charge, presumably due to preferential proton transfer from the higher charge state ions to diethylamine. These results clearly show that the maximum charge states and charge state distributions of ions formed by electrospray ionization are influenced by solvents that are more volatile than water. Addition of even small amounts of two solvents that are less volatile than water, ethylene glycol and 2-methoxyethanol, also results in preferential deprotonation of higher charge state ions of small peptides, but these solvents actually produce an enhancement in the higher charge state ions for both cytochrome c and myoglobin. For instruments that have capabilities that improve with lower m/z, this effect could be taken advantage of to improve the performance of an analysis. PMID:11073261

  14. Beam charge and current neutralization of high-charge-state heavy ions

    SciTech Connect

    Logan, B.G.; Callahan, D.A.

    1997-10-29

    High-charge-state heavy-ions may reduce the accelerator voltage and cost of heavy-ion inertial fusion drivers, if ways can be found to neutralize the space charge of the highly charged beam ions as they are focused to a target in a fusion chamber. Using 2-D Particle-In- Cell simulations, we have evaluated the effectiveness of two different methods of beam neutralization: (1) by redistribution of beam charge in a larger diameter, preformed plasma in the chamber, and (2), by introducing a cold-electron-emitting source within the beam channel at the beam entrance into the chamber. We find the latter method to be much more effective for high-charge-state ions.

  15. Periodic ground state for the charged massive Schwinger model

    SciTech Connect

    Nagy, S.; Sailer, K.; Polonyi, J.

    2004-11-15

    It is shown that the charged massive Schwinger model supports a periodic vacuum structure for arbitrary charge density, similar to the common crystalline layout known in solid state physics. The dynamical origin of the inhomogeneity is identified in the framework of the bosonized model and in terms of the original fermionic variables.

  16. Wannier function analysis of charge states in transition metal oxides

    NASA Astrophysics Data System (ADS)

    Quan, Yundi; Pickett, Warren

    2015-03-01

    The charge (or oxidation) state of a cation has been a crucial concept in analyzing the electronic and magnetic properties of oxides as well as interpreting ``charge ordering'' metal-insulator transitions. In recent years a few methods have been proposed for the objective identification of charge states, beyond the conventional (and occasionally subjective) use of projected densities of states, weighted band structures (fatbands), and Born effective charges. In the past two decades Wannier functions (WFs) and particularly maximally localized WFs (MLWFs), have become an indispensable tool for several different purposes in electronic structure studies. These developments have motivated us to explore the charge state picture from the perspective of MLWFs. We will illustrate with a few transition metal oxide examples such as AgO and YNiO3 that the shape, extent, and location of the charge centers of the MLWFs provide insights into how cation-oxygen hybridization determines chemical bonding, charge distribution, and ``charge ordering.'' DOE DE-FG02-04ER46111.

  17. Out of equilibrium: understanding cosmological evolution to lower-entropy states

    NASA Astrophysics Data System (ADS)

    Aguirre, Anthony; Carroll, Sean M.; Johnson, Matthew C.

    2012-02-01

    Despite the importance of the Second Law of Thermodynamics, it is not absolute. Statistical mechanics implies that, given sufficient time, systems near equilibrium will spontaneously fluctuate into lower-entropy states, locally reversing the thermodynamic arrow of time. We study the time development of such fluctuations, especially the very large fluctuations relevant to cosmology. Under fairly general assumptions, the most likely history of a fluctuation out of equilibrium is simply the CPT conjugate of the most likely way a system relaxes back to equilibrium. We use this idea to elucidate the spacetime structure of various fluctuations in (stable and metastable) de Sitter space and thermal anti-de Sitter space.

  18. Defining an equilibrium state in global full-f gyrokinetic models

    NASA Astrophysics Data System (ADS)

    Dif-Pradalier, G.; Grandgirard, V.; Sarazin, Y.; Garbet, X.; Ghendrih, Ph.

    2008-02-01

    This paper tackles the delicate choice of the initial distribution function in full-f gyrokinetic codes such as G YSELA 5D, aiming at predicting the turbulent transport level in low collisional tokamak plasmas. It is found, both analytically and numerically, that a Maxwellian distribution function with constant profiles on magnetic flux surfaces leads to the fast generation of a large scale electric field. Such a field opposes the up-down charge separation governed by the inhomogeneity of the equilibrium magnetic field. If large enough, the shearing rate induced by the resulting poloidal E×B velocity could efficiently reduce the plasma micro-instabilities which account for the development of the turbulence. Starting in the ab initio code G YSELA 5 D from an equilibrium distribution function depending on motion invariants only is shown to cure such a problem. In this case, charge separation is counter-balanced by parallel flow, and the standard fluid force balance is recovered.

  19. Ionization Equilibrium and Equation of State in the Solar Interior

    NASA Technical Reports Server (NTRS)

    Rogers, F. J.

    1984-01-01

    Many-body formulations of the equations of state are restated as a set of Saha-like equations. It is shown that the resulting equations are unique and convergent. These equations are similar to the usual Saha equations to the order of the Debye-Huckel theory. Higher order corrections, however, require a more general formulation. It is demonstrated that the positive free energy resulting from the interaction of unscreened particles in high orbits depletes the occupation of these states, without the introduction of shifted energy levels.

  20. Theory of non-equilibrium critical phenomena in three-dimensional condensed systems of charged mobile nanoparticles.

    PubMed

    Kuzovkov, V N; Zvejnieks, G; Kotomin, E A

    2014-07-21

    A study of 3d electrostatic self-assembly (SA) in systems of charged nanoparticles (NPs) is one of the most difficult theoretical problems. In particular, the limiting case of negligible or very low polar media (e.g. salt) concentration, where the long-range NP interactions cannot be reduced to commonly used effective short-range (Yukawa) potentials, remains unstudied. Moreover, the present study has demonstrated that unlike the Debye-Hückel theory, a complete screening of the charges in SA kinetics (dynamic SA) is not always possible. Generally speaking, one has to take into account implicitly how each NP interacts with all other NPs (the true long-range interactions). Traditional theoretical methods allow us to monitor such electrostatic 3d system kinetics only for very short times, which is far from sufficient for understanding the dynamic SA. In this paper, combining an integrated analytical approach (the non-linear integro-differential kinetic equation for correlation functions) and reverse Monte Carlo in the 3d case, we have obtained a self-consistent solution of this challenging problem. We demonstrate, in particular, the existence of critical points and critical phenomena in the non-equilibrium kinetics in a 3d system of oppositely charged mobile NPs.

  1. Ion-Ion Reactions with Fixed-Charge Modified Proteins to Produce Ions in a Single, Very High Charge State

    PubMed Central

    Frey, Brian L.; Krusemark, Casey J.; Ledvina, Aaron R.; Coon, Joshua J.; Belshaw, Peter J.

    2008-01-01

    Electrospray ionization (ESI) of denatured proteins produces a mass spectrum with a broad distribution of multiply charged ions. Attaching fixed positive charges, specifically quaternary ammonium groups, to proteins at their carboxylic acid groups generates substantially higher charge states compared to the corresponding unmodified proteins in positive-mode ESI. Ion-ion reactions of these modified proteins with reagent anions leads to charge reduction by proton transfer. These proton transfer reactions cannot remove charge from the quaternary ammonium groups, which do not have a proton to transfer to the anion. Thus, one might expect charge reduction to stop at a single charge state equal to the number of fixed charges on the modified protein. However, ion-ion reactions yield charge states lower than this number of fixed charges due to anion attachment (adduction) to the proteins. Charge reduction via ion-molecule reactions involving gas-phase bases also give adducts on the modified protein ions in low charge states. Such adducts are avoided by keeping the ions in charge states well above the number of fixed charges. In the present work protein ions were selectively “parked” within an ion trap mass spectrometer in a high charge state by mild radiofrequency excitation that dramatically slows their ion-ion reaction rate—a technique termed “ion parking”. The combination of ion parking with the fixed-charge modified proteins permits generation of a large population of ions in a single, very high charge state. PMID:19802328

  2. Ion-Ion Reactions with Fixed-Charge Modified Proteins to Produce Ions in a Single, Very High Charge State.

    PubMed

    Frey, Brian L; Krusemark, Casey J; Ledvina, Aaron R; Coon, Joshua J; Belshaw, Peter J; Smith, Lloyd M

    2008-10-01

    Electrospray ionization (ESI) of denatured proteins produces a mass spectrum with a broad distribution of multiply charged ions. Attaching fixed positive charges, specifically quaternary ammonium groups, to proteins at their carboxylic acid groups generates substantially higher charge states compared to the corresponding unmodified proteins in positive-mode ESI. Ion-ion reactions of these modified proteins with reagent anions leads to charge reduction by proton transfer. These proton transfer reactions cannot remove charge from the quaternary ammonium groups, which do not have a proton to transfer to the anion. Thus, one might expect charge reduction to stop at a single charge state equal to the number of fixed charges on the modified protein. However, ion-ion reactions yield charge states lower than this number of fixed charges due to anion attachment (adduction) to the proteins. Charge reduction via ion-molecule reactions involving gas-phase bases also give adducts on the modified protein ions in low charge states. Such adducts are avoided by keeping the ions in charge states well above the number of fixed charges. In the present work protein ions were selectively "parked" within an ion trap mass spectrometer in a high charge state by mild radiofrequency excitation that dramatically slows their ion-ion reaction rate-a technique termed "ion parking". The combination of ion parking with the fixed-charge modified proteins permits generation of a large population of ions in a single, very high charge state.

  3. The equation of state and ionization equilibrium of dense aluminum plasma with conductivity verification

    SciTech Connect

    Wang, Kun; Shi, Zongqian; Shi, Yuanjie; Bai, Jun; Wu, Jian; Jia, Shenli

    2015-06-15

    The equation of state, ionization equilibrium, and conductivity are the most important parameters for investigation of dense plasma. The equation of state is calculated with the non-ideal effects taken into consideration. The electron chemical potential and pressure, which are commonly used thermodynamic quantities, are calculated by the non-ideal free energy and compared with results of a semi-empirical equation of state based on Thomas-Fermi-Kirzhnits model. The lowering of ionization potential, which is a crucial factor in the calculation of non-ideal Saha equation, is settled according to the non-ideal free energy. The full coupled non-ideal Saha equation is applied to describe the ionization equilibrium of dense plasma. The conductivity calculated by the Lee-More-Desjarlais model combined with non-ideal Saha equation is compared with experimental data. It provides a possible approach to verify the accuracy of the equation of state and ionization equilibrium.

  4. Resource theory of quantum states out of thermal equilibrium.

    PubMed

    Brandão, Fernando G S L; Horodecki, Michał; Oppenheim, Jonathan; Renes, Joseph M; Spekkens, Robert W

    2013-12-20

    The ideas of thermodynamics have proved fruitful in the setting of quantum information theory, in particular the notion that when the allowed transformations of a system are restricted, certain states of the system become useful resources with which one can prepare previously inaccessible states. The theory of entanglement is perhaps the best-known and most well-understood resource theory in this sense. Here, we return to the basic questions of thermodynamics using the formalism of resource theories developed in quantum information theory and show that the free energy of thermodynamics emerges naturally from the resource theory of energy-preserving transformations. Specifically, the free energy quantifies the amount of useful work which can be extracted from asymptotically many copies of a quantum system when using only reversible energy-preserving transformations and a thermal bath at fixed temperature. The free energy also quantifies the rate at which resource states can be reversibly interconverted asymptotically, provided that a sublinear amount of coherent superposition over energy levels is available, a situation analogous to the sublinear amount of classical communication required for entanglement dilution.

  5. Equilibrium moisture content of wood in outdoor locations in the United States and worldwide

    Treesearch

    W. T. Simpson

    1998-01-01

    With relative humidity and temperature data from the National Oceanic and Atmospheric Administration, the average equilibrium moisture content for each month of the year was calculated for 262 locations in the United States and 122 locations outside the United States. As an aid for storage of kiln-dried lumber, a graph is presented for determining the reduction in...

  6. Equilibrium state of a cylindrical particle with flat ends in nematic liquid crystals.

    PubMed

    Hashemi, S Masoomeh; Ejtehadi, Mohammad Reza

    2015-01-01

    A continuum theory is employed to numerically study the equilibrium orientation and defect structures of a circular cylindrical particle with flat ends under a homeotropic anchoring condition in a uniform nematic medium. Different aspect ratios of this colloidal geometry from thin discotic to long rodlike shapes and several colloidal length scales ranging from mesoscale to nanoscale are investigated. We show that the equilibrium state of this colloidal geometry is sensitive to the two geometrical parameters: aspect ratio and length scale of the particle. For a large enough mesoscopic particle, there is a specific asymptotic equilibrium angle associated to each aspect ratio. Upon reducing the particle size to nanoscale, the equilibrium angle follows a descending or ascending trend in such a way that the equilibrium angle of a particle with the aspect ratio bigger than 1:1 (a discotic particle) goes to a parallel alignment with respect to the far-field nematic, whereas the equilibrium angle for a particle with the aspect ratio 1:1 and smaller (a rodlike particle) tends toward a perpendicular alignment to the uniform nematic direction. The discrepancy between the equilibrium angles of the mesoscopic and nanoscopic particles originates from the significant differences between their defect structures. The possible defect structures related to mesoscopic and nanoscopic colloidal particles of this geometry are also introduced.

  7. State-to-state modeling of non equilibrium low-temperature atomic plasmas

    NASA Astrophysics Data System (ADS)

    Bultel, Arnaud; Morel, Vincent; Annaloro, Julien; Druguet, Marie-Claude

    2017-03-01

    The most relevant approach leading to a thorough understanding of the behavior of non equilibrium atomic plasmas is to elaborate state-to-state models in which the mass conservation equation is applied directly to atoms or ions on their excited states. The present communication reports the elaboration of such models and the results obtained. Two situations close to each other are considered. First, the plasmas produced behind shock fronts obtained in ground test facilities (shock tubes) or during planetary atmospheric entries of spacecrafts are discussed. We focused our attention on the nitrogen case for which a complete implementation of the CoRaM-N2 collisional-radiative model has been performed in a steady one-dimensional computation code based on the Rankine-Hugoniot assumptions. Second, the plasmas produced by the interaction between an ultra short laser pulse and a tungsten sample are discussed in the framework of the elaboration of the Laser-Induced Breakdown Spectroscopy (LIBS) technique. In the present case, tungsten has been chosen in the purpose of validating an in situ experimental method able to provide the elemental composition of the divertor wall of a tokamak like WEST or ITER undergoing high energetic deuterium and tritium nuclei fluxes.

  8. [Probabilistic calculations of biomolecule charge states that generate mass spectra of multiply charged ions].

    PubMed

    Raznikova, M O; Raznikov, V V

    2015-01-01

    In this work, information relating to charge states of biomolecule ions in solution obtained using the electrospray ionization mass spectrometry of different biopolymers is analyzed. The data analyses have mainly been carried out by solving an inverse problem of calculating the probabilities of retention of protons and other charge carriers by ionogenic groups of biomolecules with known primary structures. The approach is a new one and has no known to us analogues. A program titled "Decomposition" was developed and used to analyze the charge distribution of ions of native and denatured cytochrome c mass spectra. The possibility of splitting of the charge-state distribution of albumin into normal components, which likely corresponds to various conformational states of the biomolecule, has been demonstrated. The applicability criterion for using previously described method of decomposition of multidimensional charge-state distributions with two charge carriers, e.g., a proton and a sodium ion, to characterize the spatial structure of biopolymers in solution has been formulated. In contrast to known mass-spectrometric approaches, this method does not require the use of enzymatic hydrolysis or collision-induced dissociation of the biopolymers.

  9. A non-equilibrium state diagram for liquid/fluid/particle mixtures.

    PubMed

    Velankar, Sachin S

    2015-11-21

    The equilibrium structures of ternary oil/water/surfactant systems are often represented within a triangular composition diagram with various regions of the triangle corresponding to different equilibrium states. We transplant this idea to ternary liquid/fluid/particle systems that are far from equilibrium. Liquid/liquid/particle mixtures or liquid/gas/particle mixtures yield a wide diversity of morphologies including Pickering emulsions, bijels, pendular aggregates, spherical agglomerates, capillary suspensions, liquid marbles, powdered liquids, and particle-stabilized foams. This paper argues that such ternary liquid/fluid/particle mixtures can be unified into a non-equilibrium state diagram. What is common among all these systems is that the morphology results from an interplay between the preferential wettability of the particles, capillarity, and viscous forces encountered during mixing. Therefore all such systems share certain universal features, regardless of the details of the particles or fluids used. These features guide the construction of a non-equilibrium state diagram which takes the form of a triangular prism, where each triangular cross-section of the prism corresponds to a different relative affinity of the particles towards the two fluids. We classify the prism into regions in which the various morphologies appear and also emphasize the major difference between systems in which the particles are fully-wetted by one of the fluids vs. partially-wetted by both fluids. We also discuss how the state diagram may change with mixing intensity or with interparticle attractions.

  10. K-alpha X-rays from cosmic ray oxygen. [Detection and calculation of equilibrium charge fractions

    NASA Technical Reports Server (NTRS)

    Pravdo, S. H.; Boldt, E. A.

    1975-01-01

    Equilibrium charge fractions are calculated for subrelativistic cosmic ray oxygen ions in the interstellar medium. These are used to determine the expected flux of K-alpha rays arising from atomic processes for a number of different postulated interstellar oxygen spectra. Relating these results to the diffuse X-ray background measured at the appropriate energy level suggests an observable line feature. If the flux of low energy cosmic ray oxygen is sufficiently large, K-alpha X-ray line emission from these nuclei will comprise a significant fraction of the total diffuse flux at approximately 0.6 keV. A satellite borne detector with a resolution greater than 30 percent could observe this feature if the subrelativistic interstellar cosmic ray oxygen spectrum is as large as certain theoretical estimates expressed in the text.

  11. Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach.

    PubMed

    Jing, Yuanyuan; Chen, Liping; Bai, Shuming; Shi, Qiang

    2013-01-28

    The hierarchical equations of motion (HEOM) method was applied to calculate the emission spectra of molecular aggregates using the Frenkel exciton model. HEOM equations for the one-exciton excited state were first propagated until equilibration. The reduced density operator and auxiliary density operators (ADOs) were used to characterize the coupled system-bath equilibrium. The dipole-dipole correlation functions were then calculated to obtain the emission spectra of model dimers, and the B850 band of light-harvesting complex II (LH2) in purple bacteria. The effect of static disorder on equilibrium excited state and the emission spectra of LH2 was also explicitly considered. Several approximation schemes, including the high temperature approximation (HTA) of the HEOM, a modified version of the HTA, the stochastic Liouville equation approach, the perturbative time-local and time-nonlocal generalized quantum master equations, were assessed in the calculation of the equilibrium excited state and emission spectra.

  12. Charge-state measurements of backscattered ions from Au films

    SciTech Connect

    Arafah, D.; Meyer, J.D.; Sharabati, H.; Mahmoud, A.

    1989-04-15

    A small electrostatic accelerator (65 kV) was built as a postaccelerator for measuring the charge-state fractions of ions backscattered from solid or gas targets. A new method is described in which the charge-state fractions of /sup 3/He, /sup 4/He, /sup 12/C, /sup 14/N, and /sup 16/O ions backscattered from gold films are determined simultaneously. The added features in this work are the facts that the method can be efficiently used for low-energy incident ions and that spectra could be measured, compared, and analyzed by minimizing uncertainties inherent in experimental parameters. The energy dependence of the charge-state fractions of /sup 3/He, /sup 4/He, and /sup 12/C ions are measured between 3 MeV and 150 keV. The /sup 12/C charge-state-fraction data nicely fit the Gaussian model but none of the chi/sup 2/ models. The mean ion charge i/sub m/ and the standard deviation s are also measured. Preliminary measurements of the dependence of the charge-state fractions on target thickness are also discussed.

  13. Increasing Protein Charge State When Using Laser Electrospray Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Karki, Santosh; Flanigan, Paul M.; Perez, Johnny J.; Archer, Jieutonne J.; Levis, Robert J.

    2015-05-01

    Femtosecond (fs) laser vaporization is used to transfer cytochrome c, myoglobin, lysozyme, and ubiquitin from the condensed phase into an electrospray (ES) plume consisting of a mixture of a supercharging reagent, m-nitrobenzyl alcohol ( m-NBA), and trifluoroacetic acid (TFA), acetic acid (AA), or formic acid (FA). Interaction of acid-sensitive proteins like cytochrome c and myoglobin with the highly charged ES droplets resulted in a shift to higher charge states in comparison with acid-stable proteins like lysozyme and ubiquitin. Laser electrospray mass spectrometry (LEMS) measurements showed an increase in both the average charge states (Zavg) and the charge state with maximum intensity (Zmode) for acid-sensitive proteins compared with conventional electrospray ionization mass spectrometry (ESI-MS) under equivalent solvent conditions. A marked increase in ion abundance of higher charge states was observed for LEMS in comparison with conventional electrospray for cytochrome c (ranging from 19+ to 21+ versus 13+ to 16+) and myoglobin (ranging from 19+ to 26+ versus 18+ to 21+) using an ES solution containing m-NBA and TFA. LEMS measurements as a function of electrospray flow rate yielded increasing charge states with decreasing flow rates for cytochrome c and myoglobin.

  14. Thermal equilibrium/disequilibrium features in the excited-state temperature of atomic helium in MAP-II divertor simulator

    NASA Astrophysics Data System (ADS)

    Kado, S.

    2015-08-01

    Doppler-Stark spectrometry and laser Thomson scattering diagnostics for helium plasmas were applied to the MAP-II (material and plasma) steady-state linear divertor simulator at the University of Tokyo. In recombining plasmas, as the volumetric recombination proceeded, atomic, ionic and electron temperatures converged to the same values, which indicated the achievement of thermal equilibrium. On the other hand, in ionizing plasmas, in addition to the collisional heating of bulk atoms, excess heating of atoms in the high principal quantum number states (above Griem's boundary) was observed. This disequilibrium feature can be attributed to the presence of two prevailing conditions: that the characteristic time of the charge-exchange process of the atoms with ions in the system became shorter than the lifetime of the excited atoms spent above Griem's boundary, and that the population influx from above Griem's boundary is considerably larger than that from below the boundary.

  15. The influence of fiber orientation on the equilibrium properties of neutral and charged biphasic tissues.

    PubMed

    Nagel, Thomas; Kelly, Daniel J

    2010-11-01

    Constitutive models facilitate investigation into load bearing mechanisms of biological tissues and may aid attempts to engineer tissue replacements. In soft tissue models, a commonly made assumption is that collagen fibers can only bear tensile loads. Previous computational studies have demonstrated that radially aligned fibers stiffen a material in unconfined compression most by limiting lateral expansion while vertically aligned fibers buckle under the compressive loads. In this short communication, we show that in conjunction with swelling, these intuitive statements can be violated at small strains. Under such conditions, a tissue with fibers aligned parallel to the direction of load initially provides the greatest resistance to compression. The results are further put into the context of a Benninghoff architecture for articular cartilage. The predictions of this computational study demonstrate the effects of varying fiber orientations and an initial tare strain on the apparent material parameters obtained from unconfined compression tests of charged tissues.

  16. Phase diagram and structural evolution of tin/indium (Sn/In) nanosolder particles: from a non-equilibrium state to an equilibrium state.

    PubMed

    Shu, Yang; Ando, Teiichi; Yin, Qiyue; Zhou, Guangwen; Gu, Zhiyong

    2017-08-31

    A binary system of tin/indium (Sn/In) in the form of nanoparticles was investigated for phase transitions and structural evolution at different temperatures and compositions. The Sn/In nanosolder particles in the composition range of 24-72 wt% In were synthesized by a surfactant-assisted chemical reduction method under ambient conditions. The morphology and microstructure of the as-synthesized nanoparticles were analyzed by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and X-ray diffraction (XRD). HRTEM and SAED identified InSn4 and In, with some Sn being detected by XRD, but no In3Sn was observed. The differential scanning calorimetry (DSC) thermographs of the as-synthesized nanoparticles exhibited an endothermic peak at around 116 °C, which is indicative of the metastable eutectic melting of InSn4 and In. When the nanosolders were subjected to heat treatment at 50-225 °C, the equilibrium phase In3Sn appeared while Sn disappeared. The equilibrium state was effectively attained at 225 °C. A Tammann plot of the DSC data of the as-synthesized nanoparticles indicated that the metastable eutectic composition is about 62% In, while that of the DSC data of the 225 °C heat-treated nanoparticles yielded a eutectic composition of 54% In, which confirmed the attainment of the equilibrium state at 225 °C. The phase boundaries estimated from the DSC data of heat-treated Sn/In nanosolder particles matched well with those in the established Sn-In equilibrium phase diagram. The phase transition behavior of Sn/In nanosolders leads to a new understanding of binary alloy particles at the nanoscale, and provides important information for their low temperature soldering processing and applications.

  17. Dynamical Detailed Balance and Local Kms Condition for Non-Equilibrium States

    NASA Astrophysics Data System (ADS)

    Accardi, Luigi; Imafuku, Kentaro

    The principle of detailed balance is at the basis of equilibrium physics and is equivalent to the Kubo-Martin-Schwinger (KMS) condition (under quite general assumptions). In the present paper we prove that a large class of non-equilibrium quantum systems satisfies a dynamical generalization of the detailed balance condition (dynamical detailed balance) expressing the fact that all the micro-currents, associated to the Bohr frequencies are constant. The usual (equilibrium) detailed balance condition is characterized by the property that this constant is identically zero. From this we deduce a simple and experimentally measurable relation expressing the microcurrent associated to a transition between two levels ɛm→ɛn as a linear combination of the occupation probabilities of the two levels, with coefficients given by the generalized susceptivities (transport coefficients). We then give a second characterization of the dynamical detailed balance condition using a master equation rather than the microcurrents. Finally we show that these two conditions are equivalent to a "local" generalization of the usual KMS condition. Summing up: rather than postulating some ansatz on the basis of phenomenological models or of numerical simulations, we deduce, directly in the quantum domain and from fundamental principles, some natural and simple non equilibrium generalizations of the three main characterizations of equilibrium states. Then we prove that these three, apparently very far, conditions are equivalent. These facts support our convinction that these three equivalent conditions capture a universal aspect of non equilibrium phenomena.

  18. Interfacial Charge Transfer States in Condensed Phase Systems

    NASA Astrophysics Data System (ADS)

    Vandewal, Koen

    2016-05-01

    Intermolecular charge transfer (CT) states at the interface between electron-donating (D) and electron-accepting (A) materials in organic thin films are characterized by absorption and emission bands within the optical gap of the interfacing materials. CT states efficiently generate charge carriers for some D-A combinations, and others show high fluorescence quantum efficiencies. These properties are exploited in organic solar cells, photodetectors, and light-emitting diodes. This review summarizes experimental and theoretical work on the electronic structure and interfacial energy landscape at condensed matter D-A interfaces. Recent findings on photogeneration and recombination of free charge carriers via CT states are discussed, and relations between CT state properties and optoelectronic device parameters are clarified.

  19. Photo-Auger-ionization and charge-state distribution

    NASA Astrophysics Data System (ADS)

    Omar, Gaber; Hahn, Yukap

    1991-07-01

    The radiative and Auger emissions in cascade (RAC) model constructed earlier [G. Omar and Y. Hahn, Phys. Rev. A (to be published)] is applied to the calculation of the final-charge-state distribution in the decay of Ar+(1s¯) with an initial 1s hole created by synchrotron irradiation. Experimental data of Church et al. [Phys. Rev. A 36, 2487 (1987)] are reasonably well reproduced, including the observed asymmetry in the final-state charge distribution. In addition to Ar+(1s¯), we have also considered the decay of the initial states Ar+(2s¯), Ar+(2p¯), and Ar(1s¯,4p). The higher charge states are underestimated by the RAC model, presumably due to the neglect of correlated multielectron processes in the present calculation.

  20. Intramolecular Charge Transfer States in the Condensed Phase

    NASA Astrophysics Data System (ADS)

    Williams, C. F.; Herbert, J. M.

    2009-06-01

    Time-Dependent Density Functional Theory (TDDFT) with long range corrected functionals can give accurate results for the energies of electronically excited states involving Intramolecular Charge Transfer (ICT) in large molecules. If this is combined with a Molecular Mechanics (MM) representation of the surrounding solvent this technique can be used to interpret the results of condensed phase UV-Vis Spectroscopy. Often the MM region is represented by a set of point charges, however this means that the solvent cannot repolarize to adapt to the new charge distribution as a result of ICT and so the excitation energies to ICT states are overestimated. To solve this problem an algorithm that interfaces TDDFT with the polarizable force-field AMOEBA is presented; the effect of solvation on charge transfer in species such as 4,4'dimethylaminobenzonitrile (DMABN) is discussed. M.A. Rohrdanz, K.M. Martins, and J.M. Herbert, J. Chem. Phys. 130 034107 (2008).

  1. Elastic modulus and equilibrium swelling of networks crosslinked by end-linking oligodimethylsiloxane at solution state

    NASA Astrophysics Data System (ADS)

    Urayama, Kenji; Kawamura, Takanobu; Kohjiya, Shinzo

    1996-09-01

    We have investigated the degree of equilibrium swelling and the elastic modulus of networks prepared by end-linking oligo(dimethylsiloxane)s (ODMS) in solution as a function of polymer concentration at crosslinking. The molecular weight of ODMS is so low that entanglement couplings are not formed in uncrosslinked state. It has been found from the preparation concentration dependence of elastic modulus in preparation state that trapped entanglements are formed by the introduction of crosslinks, and those considerably contribute to elastic modulus, even if the prepolymers are not entangled in uncrosslinked state. The experimental results for preparation concentration dependence of the degree of equilibrium swelling and the elastic modulus of equilibrium swollen networks are compared with the theoretical predictions by the two theories, i.e., the affine model and the c* theorem. It has been clearly shown that the affine model describes well the experimental results, while the discrepancies between the experimental results and the predictions by the c* theorem are considerable. These results strongly suggest that preparation concentration should be regarded as a reference state, and the displacement of crosslinks moves affinely on swelling, while the complete disinterpenetration of network chains in equilibrium swollen state, which is a postulate of the c* theorem, does not occur.

  2. 20 CFR 416.2161 - Charges to States.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... determinations is charged in the following manner: (1) If making Medicaid determinations and providing basic SSI... the SSI program. (2) The State must pay half our additional cost caused by providing any information... basic SSI application information causes us additional cost, the State must pay our full additional cost...

  3. Microwave Emission from Hybridized States in a Semiconductor Charge Qubit.

    PubMed

    Stockklauser, A; Maisi, V F; Basset, J; Cujia, K; Reichl, C; Wegscheider, W; Ihn, T; Wallraff, A; Ensslin, K

    2015-07-24

    We explore the microwave radiation emitted from a biased double quantum dot due to the inelastic tunneling of single charges. Radiation is detected over a broad range of detuning configurations between the dot energy levels, with pronounced maxima occurring in resonance with a capacitively coupled transmission line resonator. The power emitted for forward and reverse resonant detuning is found to be in good agreement with a rate equation model, which considers the hybridization of the individual dot charge states.

  4. Iron charge states observed in the solar wind

    NASA Technical Reports Server (NTRS)

    Ipavich, F. M.; Galvin, A. B.; Gloeckler, G.; Hovestadt, D.; Klecker, B.; Scholer, M.

    1983-01-01

    Solar wind measurements from the ULECA sensor of the Max-Planck-Institut/University of Maryland experiment on ISEE-3 are reported. The low energy section of approx the ULECA sensor selects particles by their energy per charge (over the range 3.6 keV/Q to 30 keV/Q) and simultaneously measures their total energy with two low-noise solid state detectors. Solar wind Fe charge state measurements from three time periods of high speed solar wind occurring during a post-shock flow and a coronal hole-associated high speed stream are presented. Analysis of the post-shock flow solar wind indicates the charge state distributions for Fe were peaked at approx +16, indicative of an unusually high coronal temperature (3,000,000 K). In contrast, the Fe charge state distribution observed in a coronal hole-associated high speed stream peaks at approx -9, indicating a much lower coronal temperature (1,400,000 K). This constitutes the first reported measurements of iron charge states in a coronal hole-associated high speed stream.

  5. Non-equilibrium reaction rates in air flows behind shock waves. State-to-state and three-temperature description

    NASA Astrophysics Data System (ADS)

    Kunova, O.; Nagnibeda, E.; Sharafutdinov, I.

    2016-11-01

    Non-equilibrium reaction rates in the flows of the five-component air mixture N2/O2/NO/N/O in the relaxation zone behind shock waves are studied on the basis of the state-to-state, three-temperature and one-temperature kinetic theory approaches. State-dependent rate coefficients for N2 and O2 dissociation and Zeldovich exchange reactions are averaged using 1) state-to-state vibrational distributions, 2) two-temperature Treanor distributions and 3) thermal equilibrium distributions. Variation of global reaction rate coefficients obtained in different approaches along the relaxation zone is studied numerically for free stream Mach number M = 13 and difflerences between reaction rate coefficients found in the frame of the state-to-state and more simple kinetic models are evaluated.

  6. [New relations for steady-state enzyme kinetics and their application to rapid equilibrium assumption].

    PubMed

    Vrzheshch, P V

    2013-01-01

    With the use of a graph theory new relations for steady-state enzyme kinetics are derived and strictly proved for the arbitrary mechanism of an enzyme-catalysed reaction containing a reversible segment. Using these relations, a general principle for rapid equilibrium assumption is formulated and proved: the reversible bound segment can be considered as an equilibrium segment only when the values of the base trees that are not proper to this segment can be neglected (within a prescribed accuracy) in relation to the values of the base trees that belong to this segment. In contrast with the foreign base trees the base trees that are proper to the segment have the following properties: the tree that is directed to the base within this segment does not contain the edges leaving this segment; and the tree that is directed to the base outside the segment contains only one edge leaving this segment. Equilibrium variations are assessed for steady-state intermediates concentrations of the equilibrium segment, numerical expressions are obtained for the accuracy of determination of the intermediates concentrations as well as for the accuracy of determination of the rate of enzyme-catalysed reaction in case of using rapid equilibrium assumption.

  7. Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium.

    PubMed

    Evans, Denis J; Searles, Debra J; Rondoni, Lamberto

    2005-05-01

    The fluctuation relation of the Gallavotti-Cohen fluctuation theorem (GCFT) concerns fluctuations in the phase-space compression rate of dissipative, reversible dynamical systems. It has been proven for Anosov systems, but it is expected to apply more generally. This raises the question of which non-Anosov systems satisfy the fluctuation relation. We analyze time-dependent fluctuations in the phase space compression rate of a class of N-particle systems that are at equilibrium or in near equilibrium steady states. This class does not include Anosov systems or isoenergetic systems; however, it includes most steady-state systems considered in molecular-dynamics simulations of realistic systems. We argue that the fluctuations of the phase-space compression rate of these systems at or near equilibrium do not satisfy the fluctuation relation of the GCFT, although the discrepancies become somewhat smaller as the systems move further from equilibrium. In contrast, similar fluctuation relations for an appropriately defined dissipation function appear to hold both near and far from equilibrium.

  8. Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium

    NASA Astrophysics Data System (ADS)

    Evans, Denis J.; Searles, Debra J.; Rondoni, Lamberto

    2005-05-01

    The fluctuation relation of the Gallavotti-Cohen fluctuation theorem (GCFT) concerns fluctuations in the phase-space compression rate of dissipative, reversible dynamical systems. It has been proven for Anosov systems, but it is expected to apply more generally. This raises the question of which non-Anosov systems satisfy the fluctuation relation. We analyze time-dependent fluctuations in the phase space compression rate of a class of N -particle systems that are at equilibrium or in near equilibrium steady states. This class does not include Anosov systems or isoenergetic systems; however, it includes most steady-state systems considered in molecular-dynamics simulations of realistic systems. We argue that the fluctuations of the phase-space compression rate of these systems at or near equilibrium do not satisfy the fluctuation relation of the GCFT, although the discrepancies become somewhat smaller as the systems move further from equilibrium. In contrast, similar fluctuation relations for an appropriately defined dissipation function appear to hold both near and far from equilibrium.

  9. Zero Temperature Limits of Gibbs-Equilibrium States for Countable Alphabet Subshifts of Finite Type

    NASA Astrophysics Data System (ADS)

    Jenkinson, O.; Mauldin, R. D.; Urbański, M.

    2005-05-01

    Let Σ A be a finitely primitive subshift of finite type on a countable alphabet. For appropriate functions f:Σ A → IR, the family of Gibbs-equilibrium states (μ tf ) t⩾1 for the functions tf is shown to be tight. Any weak*-accumulation point as t→∞ is shown to be a maximizing measure for f.

  10. Efficient charge generation by relaxed charge-transfer states at organic interfaces

    NASA Astrophysics Data System (ADS)

    Vandewal, Koen; Albrecht, Steve; Hoke, Eric T.; Graham, Kenneth R.; Widmer, Johannes; Douglas, Jessica D.; Schubert, Marcel; Mateker, William R.; Bloking, Jason T.; Burkhard, George F.; Sellinger, Alan; Fréchet, Jean M. J.; Amassian, Aram; Riede, Moritz K.; McGehee, Michael D.; Neher, Dieter; Salleo, Alberto

    2014-01-01

    Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy.

  11. Efficient charge generation by relaxed charge-transfer states at organic interfaces.

    PubMed

    Vandewal, Koen; Albrecht, Steve; Hoke, Eric T; Graham, Kenneth R; Widmer, Johannes; Douglas, Jessica D; Schubert, Marcel; Mateker, William R; Bloking, Jason T; Burkhard, George F; Sellinger, Alan; Fréchet, Jean M J; Amassian, Aram; Riede, Moritz K; McGehee, Michael D; Neher, Dieter; Salleo, Alberto

    2014-01-01

    Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy.

  12. Measurements of charge state breeding efficiency at BNL test EBIS

    NASA Astrophysics Data System (ADS)

    Kondrashev, S.; Alessi, J. G.; Beebe, E. N.; Dickerson, C.; Ostroumov, P. N.; Pikin, A.; Savard, G.

    2011-06-01

    Charge breeding of singly charged ions is required to efficiently accelerate rare isotope ion beams for nuclear and astrophysics experiments, and to enhance the accuracy of low-energy Penning trap-assisted spectroscopy. An efficient charge breeder for the Californium Rare Isotope Breeder Upgrade (CARIBU) to the ANL Tandem Linear Accelerator System (ATLAS) facility is being developed using the BNL Test Electron Beam Ion Source (Test EBIS) as a prototype. Parameters of the CARIBU EBIS charge breeder are similar to those of the BNL Test EBIS except the electron beam current will be adjustable in the range from 1 to 2 A. The electron beam current density in the CARIBU EBIS trap will be significantly higher than in existing operational charge state breeders based on the EBIS concept. The charge state breeding efficiency is expected to be about 25% for the isotope ions extracted from the CARIBU. For the success of our EBIS project, it is essential to demonstrate high breeding efficiency at the BNL Test EBIS tuned to the regime close to the parameters of the CARIBU EBIS at ANL. The breeding efficiency optimization and measurements have been successfully carried out using a Cs + surface ionization ion source for externally pulsed injection into the BNL Test EBIS. A Cs + ion beam with a total number of ions of 5×10 8 and optimized pulse length of 70 μs has been injected into the Test EBIS and charge-bred for 5.3 ms for two different electron beam currents - 1 and 1.5 A. In these experiments we have achieved 70% injection/extraction efficiency and breeding efficiency into the most abundant charge state ˜17%.

  13. Measurements of charge state breeding efficiency at BNL test EBIS

    SciTech Connect

    Kondrashev, S.; Alessi, J.; Beebe, E.N.; Dickerson, C.; Ostroumov, P.N.; Pikin, A.; Savard, G.

    2011-04-02

    Charge breeding of singly charged ions is required to efficiently accelerate rare isotope ion beams for nuclear and astrophysics experiments, and to enhance the accuracy of low-energy Penning trap-assisted spectroscopy. An efficient charge breeder for the Californium Rare Isotope Breeder Upgrade (CARIBU) to the ANL Tandem Linear Accelerator System (ATLAS) facility is being developed using the BNL Test Electron Beam Ion Source (Test EBIS) as a prototype. Parameters of the CARIBU EBIS charge breeder are similar to those of the BNL Test EBIS except the electron beam current will be adjustable in the range from 1 to 2 {angstrom}. The electron beam current density in the CARIBU EBIS trap will be significantly higher than in existing operational charge state breeders based on the EBIS concept. The charge state breeding efficiency is expected to be about 25% for the isotope ions extracted from the CARIBU. For the success of our EBIS project, it is essential to demonstrate high breeding efficiency at the BNL Test EBIS tuned to the regime close to the parameters of the CARIBU EBIS at ANL. The breeding efficiency optimization and measurements have been successfully carried out using a Cs{sup +} surface ionization ion source for externally pulsed injection into the BNL Test EBIS. A Cs{sup +} ion beam with a total number of ions of 5 x 10{sup 8} and optimized pulse length of 70 {mu}s has been injected into the Test EBIS and charge-bred for 5.3 ms for two different electron beam currents 1 and 1.5 {angstrom}. In these experiments we have achieved 70% injection/extraction efficiency and breeding efficiency into the most abundant charge state 17%.

  14. Non-Equilibrium DNA Dynamics Probed by Delayed Capture and Recapture by a Solid-State Nanopore

    NASA Astrophysics Data System (ADS)

    Mihovilovic, Mirna; Teich, Erin; Hagerty, Nicholas; Stein, Derek

    2012-02-01

    We studied the relaxation of λ-DNA following its translocation through a voltage-biased solid-state nanopore. The translocation process drives DNA into a non-equilibrium state because the ˜2 ms translocation time is roughly fifty times shorter that the polymer's characteristic (Zimm) relaxation time. By reversing the applied voltage at controlled delay times after a translocation event, the nanopore probed the configurations of recaptured molecules at various stages of relaxation. We monitored the disruptions of the ionic current through the nanopore and computed the integrated charge deficits (ECDs) resulting from DNA translocations. As the delay time between voltage reversals was decreased from 50 ms to 5 ms, the distribution of ECDs shifted to lower values. Furthermore, an increasing fraction of recapture events occurred in a shorter interval from the voltage reversal than the delay time. These observations are explained by the expansion of the DNA coil as it approaches equilibrium. Finally, we show that recapturing a molecule multiple times and averaging the ECDs reduces the measurement error, which is useful for molecular diagnostic applications. The variance decreases approximately as the inverse number of passes through the pore.

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

    SciTech Connect

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

    2015-03-09

    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 Zr{sup 1+}, Zr{sup 2+}, and Zr{sup 3+} as non-equilibrium oxidation states, in addition to Zr{sup 4+} in the stoichiometric ZrO{sub 2}. This finding resolves the long-debated question of whether it is possible to form any valence states between Zr{sup 0} and Zr{sup 4+} at the metal-oxide interface. 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.

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

    DOE PAGES

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

    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

  17. Saturated ideal kink/peeling formations described as three-dimensional magnetohydrodynamic tokamak equilibrium states

    SciTech Connect

    Cooper, W. A.; Brunetti, D.; Duval, B. P.; Faustin, J. M.; Graves, J. P.; Kleiner, A.; Patten, H.; Pfefferlé, D.; Porte, L.; Raghunathan, M.; Reimerdes, H.; Sauter, O.; Tran, T. M.

    2016-04-15

    Free boundary magnetohydrodynamic equilibrium states with spontaneous three dimensional deformations of the plasma-vacuum interface are computed for the first time. The structures obtained have the appearance of saturated ideal external kink/peeling modes. High edge pressure gradients yield toroidal mode number n = 1 corrugations for a high edge bootstrap current and larger n distortions when this current is small. Deformations in the plasma boundary region induce a nonaxisymmetric Pfirsch-Schlüter current driving a field-aligned current ribbon consistent with reported experimental observations. A variation in the 3D equilibrium confirms that the n = 1 mode is a kink/peeling structure. We surmise that our calculated equilibrium structures constitute a viable model for the edge harmonic oscillations and outer modes associated with a quiescent H-mode operation in shaped tokamak plasmas.

  18. Saturated ideal kink/peeling formations described as three-dimensional magnetohydrodynamic tokamak equilibrium states

    NASA Astrophysics Data System (ADS)

    Cooper, W. A.; Brunetti, D.; Duval, B. P.; Faustin, J. M.; Graves, J. P.; Kleiner, A.; Patten, H.; Pfefferlé, D.; Porte, L.; Raghunathan, M.; Reimerdes, H.; Sauter, O.; Tran, T. M.

    2016-04-01

    Free boundary magnetohydrodynamic equilibrium states with spontaneous three dimensional deformations of the plasma-vacuum interface are computed for the first time. The structures obtained have the appearance of saturated ideal external kink/peeling modes. High edge pressure gradients yield toroidal mode number n = 1 corrugations for a high edge bootstrap current and larger n distortions when this current is small. Deformations in the plasma boundary region induce a nonaxisymmetric Pfirsch-Schlüter current driving a field-aligned current ribbon consistent with reported experimental observations. A variation in the 3D equilibrium confirms that the n = 1 mode is a kink/peeling structure. We surmise that our calculated equilibrium structures constitute a viable model for the edge harmonic oscillations and outer modes associated with a quiescent H-mode operation in shaped tokamak plasmas.

  19. Ionic charge states of N, Ne, Mg, Si and S in solar energetic particle events

    NASA Technical Reports Server (NTRS)

    Luhn, A.; Klecker, B.; Hovestadt, D.; Scholer, M.; Gloeckler, G.; Ipavich, F. M.; Fan, C. Y.; Fisk, L. A.

    1984-01-01

    The mean ionic charges and source-region temperatures of flare-accelerated N, Ne, Mg, Si and S in three large solar-energetic-particle events during 1978-1979 are determined from ISEE-3 observations, extending the findings of Hovestadt et al. (1981) and Gloeckler et al. (1981) for C, He, O, and Fe. The results are presented in tables and graphs, and the charge states are shown to correspond to different source temperatures even in the same flare, assuming equilibration in the hot plasma. The electron temperatures range from 2 x 10 to the 6th K for C, N, O, Si, and S, 4 x 10 to the 6th K for Ne and Fe, and 7 x 10 to the 6th K for Mg. The possibility that these temperature inconsistencies reflect different stages in the approach to equilibrium is considered.

  20. Local equilibria and state transfer of charged classical particles on a helix in an electric field

    NASA Astrophysics Data System (ADS)

    Plettenberg, J.; Stockhofe, J.; Zampetaki, A. V.; Schmelcher, P.

    2017-01-01

    We explore the effects of a homogeneous external electric field on the static properties and dynamical behavior of two charged particles confined to a helix. In contrast to the field-free setup which provides a separation of the center-of-mass and relative motion, the existence of an external force perpendicular to the helix axis couples the center-of-mass to the relative degree of freedom leading to equilibria with a localized center of mass. By tuning the external field various fixed points are created and/or annihilated through different bifurcation scenarios. We provide a detailed analysis of these bifurcations based on which we demonstrate a robust state transfer between essentially arbitrary equilibrium configurations of the two charges that can be induced by making the external force time dependent.

  1. Mirror Charge Radii and the Neutron Equation of State

    NASA Astrophysics Data System (ADS)

    Brown, B. Alex

    2017-09-01

    The differences in the charge radii of mirror nuclei are shown to be proportional to the derivative of the neutron equation of state and the symmetry energy at nuclear matter saturation density. This derivative is important for constraining the neutron equation of state for use in astrophysics. The charge radii of several neutron-rich nuclei are already measured to the accuracy of about 0.005 fm. Experiments at isotope-separator and radioactive-beam facilities are needed to measure the charge radii of the corresponding proton-rich mirror nuclei to a similar accuracy. It is also shown that neutron skins of nuclei with N =Z depend upon the value of the symmetry energy at a density of 0.10 nucleons /fm3 .

  2. Charge state defect engineering of silicon during ion implantation

    SciTech Connect

    Brown, R.A.; Ravi, J.; Erokhin, Y.; Rozgonyi, G.A.; White, C.W.

    1997-01-01

    Effects of in situ interventions which alter defect interactions during implantation, and thereby affect the final damage state, have been investigated. Specifically, we examined effects of internal electric fields and charge carrier injection on damage accumulation in Si. First, we implanted H or He ions into diode structures which were either reverse or forward biased during implantation. Second, we implanted B or Si ions into plain Si wafers while illuminating them with UV light. In each case, the overall effect is one of damage reduction. Both the electric field and charge carrier injection effects may be understood as resulting from changes in defect interactions caused in part by changes to the charge state of defects formed during implantation.

  3. A computer simulation using spreadsheets for learning concept of steady-state equilibrium

    NASA Astrophysics Data System (ADS)

    Sharda, Vandana; Sastri, O. S. K. S.; Bhardwaj, Jyoti; Jha, Arbind K.

    2016-03-01

    In this paper, we present a simple spreadsheet based simulation activity that can be performed by students at the undergraduate level. This simulation is implemented in free open source software (FOSS) LibreOffice Calc, which is available for both Windows and Linux platform. This activity aims at building the probability distribution for the possible macro-states of a system. This has been achieved by randomly sampling the configuration space consisting of all the possible microstates and determining the corresponding macrostate for each of the samples, which is akin to Monte-Carlo simulation. This simulation could act as a very useful tool in engaging students for learning the concepts of microstates, macrostates and steady state equilibrium, once the ideas have been introduced in the classroom. Further, the effect of the number of particles on the quality of steady state equilibrium achieved demonstrates the idea of thermodynamic limit.

  4. Interpreting equilibrium-conductivity and conductivity-relaxation measurements to establish thermodynamic and transport properties for multiple charged defect conducting ceramics.

    PubMed

    Zhu, Huayang; Ricote, Sandrine; Coors, W Grover; Kee, Robert J

    2015-01-01

    A model-based interpretation of measured equilibrium conductivity and conductivity relaxation is developed to establish thermodynamic, transport, and kinetics parameters for multiple charged defect conducting (MCDC) ceramic materials. The present study focuses on 10% yttrium-doped barium zirconate (BZY10). In principle, using the Nernst-Einstein relationship, equilibrium conductivity measurements are sufficient to establish thermodynamic and transport properties. However, in practice it is difficult to establish unique sets of properties using equilibrium conductivity alone. Combining equilibrium and conductivity-relaxation measurements serves to significantly improve the quantitative fidelity of the derived material properties. The models are developed using a Nernst-Planck-Poisson (NPP) formulation, which enables the quantitative representation of conductivity relaxations caused by very large changes in oxygen partial pressure.

  5. New quasi-steady-state and partial-equilibrium methods for integrating chemically reacting systems

    NASA Astrophysics Data System (ADS)

    Mott, David Ray

    1999-11-01

    We present new quasi-steady-state (QSS) and partial- equilibrium (PE) methods for integrating systems of ordinary differential equations (ODEs) that arise from chemical reactions. These methods were developed for use in process-split reacting-flow simulations. The new QSS integrator is a second-order predictor- corrector method that is A-stable for linear equations. The method is accurate regardless of the timescales of the individual ODEs in the system and works well for problems typical of hydrocarbon combustion. The method has very low start-up costs, making it ideal for process- split reacting-flow simulations which require the solution of an initial-value problem in each computational cell in the flowfield for every global timestep. For problems of extreme stiffness, PE tools can be used in combination with the QSS integrator. PE methods remove the fastest reactions in the mechanism from the kinetic integration when their effects can be calculated using algebraic equilibrium constraints. Conservation constraints are used to write an ODE for the reaction's progress variable. The solution of this equation provides a new method for identifying reactions in equilibrium. A systematic method for finding a set of conserved scalars for an arbitrary group of reactions is presented, and this method is used to eliminate reactions that produce redundant equilibrium constraints. Since the equilibrium reactions must compensate for changes in the system that disturb their equilibrium, the equilibrium source terms are not forced identically to zero. Equilibrium is imposed by driving these source terms to the average value required to compensate for the perturbations caused by the other processes. Integration results for a cesium-air mechanism, a hydrogen-air mechanism, and a thermonuclear mechanism used in astrophysics are presented. One-dimensional flame and detonation results are presented for a single-step hydrogen mechanism and the thermonuclear mechanism, respectively

  6. The kinetics of the bimolecular A+B --> 0 reaction in condensed matter: Effects of non-equilibrium charge screening

    NASA Astrophysics Data System (ADS)

    Kuzovkov, V. N.; Kotomin, E. A.; von Niessen, W.

    1996-12-01

    The kinetics of the bimolecular A+B→0 reaction between charged reactants is studied in two dimensions, i.e., on a surface. The theory is based on the Kirkwood superposition approximation for three-particle densities and the self-consistent treatment of the electrostatic interactions defined by the non-uniform spatial distribution of similar and dissimilar reactants. Special attention is paid to pattern formation and many-particle effects arising from reaction-induced formation of loose domains containing similar reactants only. It is shown that the critical exponent α characterizing the algebraic concentration decay law, n(t)∝t-α, differs strongly between symmetric (DA=DB) and asymmetric (DA=0) reactant mobilities. This effect is abnormal from the point of view of standard chemical kinetics. It arises directly from the specific spatial distribution in the system as in ``raisins A in a dough B.'' At long reaction times the asymptotics of the interaction potentials is of non-equilibrium type at large relative distances. The accumulation kinetics in the presence of a permanent source is studied. Results of the microscopic formalism are compared with a previous mesoscopic theory.

  7. Equilibrium crystal shape of BaZrO3 and space charge formation in the (011) surface by using ab-initio thermodynamics

    NASA Astrophysics Data System (ADS)

    Kim, Ji-Su; Kim, Yeong-Cheol

    2017-01-01

    We investigated the equilibrium crystal shape of BaZrO3 and the space charge formation in an O-terminated (011) surface by using ab-initio thermodynamics. Twenty-two low-indexed (001), (011), and (111) surfaces were calculated to analyze their surface Gibbs-free energy under the stable condition of BaZrO3. Based on the Gibbs-Wulff theorem, the equilibrium crystal shape of BaZrO3 changed from cubic to decaoctahedral with decreasing Ba chemical potential. The dominant facets of BaZrO3 were {001} and {011}, which were well consistent with experimental observations. The space charge formation in the (011) surface was evaluated using the space-charge model. We found that the (011) surface was even more resistive than the (001) surface.

  8. Charge-state enhancement for radioactive beam post-acceleration

    SciTech Connect

    Nolen, J.A.; Dooling, J.

    1995-08-01

    A critical question for an ISOL-type radioactive-beam facility, such as that being discussed by the North American Isospin Laboratory Committee, is the efficiency and q/m of the ion source for the radioactive species. ISOLDE at CERN demonstrated that high efficiency is obtained for a wide variety of species in the 1{sup +} charge state. These ion sources also generally have excellent transverse emittances and low energy spreads. One possibility is to use this proven technology plus an ionizer stage to increase the output of such sources to 2, 3, or 4{sup +} with high efficiency. We are currently investigating technical options for such charge-state enhancement. There is a proposal by a Heidelberg/ISOLDE collaboration to build a {open_quotes}charge-state breeder{close_quotes} as part of an experiment called REX-ISOLDE. This concept would deliver batches of radioactive ions with low duty cycle, optimized for relatively low-intensity secondary beams, on the order of 10{sup 6}/sec. We are independently doing simulations of an alternative approach, called the Electron-Beam Charge-State Amplifier (EBQA), which would yield DC beams with improved transverse emittance and would not have the intensity limitation of the batch transfer process. The cost and efficiency of the EBQA will have to be compared with those of a normally-conducting CW RFQ followed by ion stripping, as alternatives for the first stage of a secondary ion accelerator.

  9. Plasma immersion ion charge state and mass spectrometer

    SciTech Connect

    Ryabchikov, Alexander I.; Ryabchikov, Igor A.; Stepanov, Igor B.; Sinebryukhov, Andrei A.

    2006-03-15

    This work is devoted to the development and investigation of a new spectrometer for the measurement of ion charge state and mass composition of a plasma based on the combination of two methods--plasma immersion ion acceleration and time-of-flight ion separation. Ion acceleration in the spectrometer is carried out in the short-pulse mode by applying a negative bias potential to the plasma-immersed drift tube. The measurement of the ion current at the end of the tube using time-of-flight ion separation must be done after the bias potential pulse termination. The investigations of the ion charge state were carried out using a dc vacuum-arc Ti metal plasma. It is experimentally shown that the application of a negative bias potential with a pulse amplitude of more than 1.5 kV and duration in the range from 50 to 1000 ns allows measuring the spectra with good charge state and mass resolution for various plasma concentrations and drift tube lengths from 0.5 to 0.9 m. The spectrometer is noted for the design simplicity and compactness. It can be used for ion charge state and mass composition investigation in the wide range of concentration of most Periodic Table metal element plasmas.

  10. Radiocarbon measurement with 1 MV AMS at charge state 1+

    NASA Astrophysics Data System (ADS)

    Sung, K. H.; Hong, W.; Park, G.; Lee, J. G.

    2015-10-01

    A 1 MV AMS was installed at KIGAM (Korea Institute of Geoscience and Mineral Resources) in 2007. We usually measure 14C at charge state 2+ because beam transmission yield reaches maximum value at a terminal voltage of 950 kV. However, this condition always has the possibility of interference by Li22+ molecules. To avoid the interference, samples with high Li contents need to be measured with charge states 1+ or 3+ because lithium ions only form the even charge states. Therefore, it was necessary to investigate the operating conditions of our AMS machine with charge state 1+ or 3+. The optimized condition for 1+ measurement was found to be 500 kV for terminal voltage and 2.5 × 10-2 mbar for stripper gas pressure. After setting up operating conditions for measurement with C1+, standard (IAEA C1, C7 and C8), blank, unknown wood and charcoal samples were measured and the results were compared with those obtained with a C2+ beam. The background level was determined to be as low as 2-5 × 10-15 for 14C1+.

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

    NASA Astrophysics Data System (ADS)

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-05-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states.

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

    PubMed

    Vaskivskyi, I; Mihailovic, I A; Brazovskii, S; Gospodaric, J; Mertelj, T; Svetin, D; Sutar, P; Mihailovic, D

    2016-05-16

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states.

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

    PubMed Central

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-01-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T–TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states. PMID:27181483

  14. Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias

    NASA Astrophysics Data System (ADS)

    Nüske, Feliks; Wu, Hao; Prinz, Jan-Hendrik; Wehmeyer, Christoph; Clementi, Cecilia; Noé, Frank

    2017-03-01

    Many state-of-the-art methods for the thermodynamic and kinetic characterization of large and complex biomolecular systems by simulation rely on ensemble approaches, where data from large numbers of relatively short trajectories are integrated. In this context, Markov state models (MSMs) are extremely popular because they can be used to compute stationary quantities and long-time kinetics from ensembles of short simulations, provided that these short simulations are in "local equilibrium" within the MSM states. However, over the last 15 years since the inception of MSMs, it has been controversially discussed and not yet been answered how deviations from local equilibrium can be detected, whether these deviations induce a practical bias in MSM estimation, and how to correct for them. In this paper, we address these issues: We systematically analyze the estimation of MSMs from short non-equilibrium simulations, and we provide an expression for the error between unbiased transition probabilities and the expected estimate from many short simulations. We show that the unbiased MSM estimate can be obtained even from relatively short non-equilibrium simulations in the limit of long lag times and good discretization. Further, we exploit observable operator model (OOM) theory to derive an unbiased estimator for the MSM transition matrix that corrects for the effect of starting out of equilibrium, even when short lag times are used. Finally, we show how the OOM framework can be used to estimate the exact eigenvalues or relaxation time scales of the system without estimating an MSM transition matrix, which allows us to practically assess the discretization quality of the MSM. Applications to model systems and molecular dynamics simulation data of alanine dipeptide are included for illustration. The improved MSM estimator is implemented in PyEMMA of version 2.3.

  15. Equilibrium unfolding of Escherichia coli ribonuclease H: characterization of a partially folded state.

    PubMed Central

    Dabora, J. M.; Marqusee, S.

    1994-01-01

    We have examined the equilibrium unfolding of Escherichia coli ribonuclease HI (RNase H), a member of a family of enzymes that cleaves RNA from RNA:DNA hybrids. A completely synthetic gene was constructed that expresses a variant of the wild-type sequence with all 3 cysteines replaced with alanine. The resulting recombinant protein is active and folds reversibly. Denaturation studies monitored by circular dichroism and tryptophan fluorescence yield coincident curves that suggest the equilibrium unfolding reaction is a 2-state process. Acid denaturation, however, reveals a cooperative transition at approximately pH 1.8 to a partially folded state. This acid state can be further denatured in a reversible manner by the addition of heat or urea as monitored by either CD or tryptophan fluorescence. Analytical ultracentrifugation studies indicate that the acid state of RNase H is both compact and monomeric. Although compact, the acid state does not resemble the native protein: the acid state displays a near-UV CD spectrum similar to the unfolded state and binds to and enhances the fluorescence of the dye 1-anilinonaphthalene, 8-sulfonate much more than either the native or unfolded states. Therefore, the acid state of E. coli RNase H has the characteristics of a molten globule: it retains a high degree of secondary structure, remains compact, yet does not appear to contain a tightly packed core. PMID:7833802

  16. Quantifying the Solid State Charge Transport Characteristics of Radical Polymers

    NASA Astrophysics Data System (ADS)

    Baradwaj, Aditya; Rostro, Lizbeth; Boudouris, Bryan

    2014-03-01

    Radical polymers are an emerging class of functional macromolecules that have shown immense potential to transport charge in electrolyte-supported applications. However, quantifying the ability of these non-conjugated macromolecules to conduct charge has not been as well-studied in the solid state. Here, we present the characterization of the charge transport capability of a radical polymer, poly(2,2,6,6-tetramethylpiperidinyloxy methacrylate) (PTMA) with well-defined molecular properties in the solid state. We show that charge transport occurs across the singularly occupied molecular orbital (SOMO) level of PTMA, and that this level is 5.2 eV removed from free vacuum. Additionally, we have measured the space-charge limited hole and electron mobility values of PTMA. We find that the mobility values of these radical polymers are of the same order (10-4 cm2 V-1 s-1) of many common conjugated polymers [ e . g . , poly(3-hexylthiophene) (P3HT)]. Furthermore, because the polymer backbone is non-conjugated, these macromolecules are extremely transparent. As such, we anticipate that radical polymers could become an important component of many transparent flexible electronic applications.

  17. Are two plasma equilibrium states possible when the emission coefficient exceeds unity?

    DOE PAGES

    Campanell, Michael D.; Umansky, M. V.

    2017-02-28

    Two floating sheath solutions with strong electron emission in planar geometry have been proposed, a “space-charge limited” (SCL) sheath and an “inverse” sheath. SCL and inverse models contain different assumptions about conditions outside the sheath (e.g., the velocity of ions entering the sheath). So it is not yet clear whether both sheaths are possible in practice, or only one. Here we treat the global presheath-sheath problem for a plasma produced volumetrically between two planar walls. We show that all equilibrium requirements (a) floating condition, (b) plasma shielding, and (c) presheath force balance, can indeed be satisfied in two different waysmore » when the emission coefficient γ > 1. There is one solution with SCL sheaths and one with inverse sheaths, each with sharply different presheath distributions. As we show for the first time in 1D-1V simulations, a SCL and inverse equilibrium are both possible in plasmas with the same upstream properties (e.g., same N and Te). However, maintaining a true SCL equilibrium requires no ionization or charge exchange collisions in the sheath, or else cold ion accumulation in the SCL's “dip” forces a transition to the inverse. This suggests that only a monotonic inverse type sheath potential should exist at any plasma-facing surface with strong emission, whether be a divertor plate, emissive probe, dust grain, Hall thruster channel wall, sunlit object in space, etc. Nevertheless, SCL sheaths might still be possible if the ions in the dip can escape. Finally, our simulations demonstrate ways in which SCL and inverse regimes might be distinguished experimentally based on large-scale presheath effects, without having to probe inside the sheath.« less

  18. Are two plasma equilibrium states possible when the emission coefficient exceeds unity?

    NASA Astrophysics Data System (ADS)

    Campanell, M. D.; Umansky, M. V.

    2017-05-01

    Two floating sheath solutions with strong electron emission in planar geometry have been proposed, a "space-charge limited" (SCL) sheath and an "inverse" sheath. SCL and inverse models contain different assumptions about conditions outside the sheath (e.g., the velocity of ions entering the sheath). So it is not yet clear whether both sheaths are possible in practice, or only one. Here we treat the global presheath-sheath problem for a plasma produced volumetrically between two planar walls. We show that all equilibrium requirements (a) floating condition, (b) plasma shielding, and (c) presheath force balance, can indeed be satisfied in two different ways when the emission coefficient γ > 1. There is one solution with SCL sheaths and one with inverse sheaths, each with sharply different presheath distributions. As we show for the first time in 1D-1V simulations, a SCL and inverse equilibrium are both possible in plasmas with the same upstream properties (e.g., same N and Te). However, maintaining a true SCL equilibrium requires no ionization or charge exchange collisions in the sheath, or else cold ion accumulation in the SCL's "dip" forces a transition to the inverse. This suggests that only a monotonic inverse type sheath potential should exist at any plasma-facing surface with strong emission, whether be a divertor plate, emissive probe, dust grain, Hall thruster channel wall, sunlit object in space, etc. Nevertheless, SCL sheaths might still be possible if the ions in the dip can escape. Our simulations demonstrate ways in which SCL and inverse regimes might be distinguished experimentally based on large-scale presheath effects, without having to probe inside the sheath.

  19. BREIT code: Analytical solution of the balance rate equations for charge-state evolutions of heavy-ion beams in matter

    NASA Astrophysics Data System (ADS)

    Winckler, N.; Rybalchenko, A.; Shevelko, V. P.; Al-Turany, M.; Kollegger, T.; Stöhlker, Th.

    2017-02-01

    A detailed description of a recently developed BREIT computer code (Balance Rate Equations of Ion Transportation) for calculating charge-state fractions of ion beams passing through matter is presented. The code is based on the analytical solutions of the differential balance equations for the charge-state fractions as a function of the target thickness and can be used for calculating the ion evolutions in gaseous, solid and plasma targets. The BREIT code is available on-line and requires the charge-changing cross sections and initial conditions in the input file. The eigenvalue decomposition method, applied to obtain the analytical solutions of the rate equations, is described in the paper. Calculations of non-equilibrium and equilibrium charge-state fractions, performed by the BREIT code, are compared with experimental data and results of other codes for ion beams in gaseous and solid targets. Ability and limitations of the BREIT code are discussed in detail.

  20. Emergence of equilibrium thermodynamic properties in quantum pure states. I. Theory

    SciTech Connect

    Fresch, Barbara; Moro, Giorgio J.

    2010-07-21

    Investigation on foundational aspects of quantum statistical mechanics recently entered a renaissance period due to novel intuitions from quantum information theory and to increasing attention on the dynamical aspects of single quantum systems. In the present contribution a simple but effective theoretical framework is introduced to clarify the connections between a purely mechanical description and the thermodynamic characterization of the equilibrium state of an isolated quantum system. A salient feature of our approach is the very transparent distinction between the statistical aspects and the dynamical aspects in the description of isolated quantum systems. Like in the classical statistical mechanics, the equilibrium distribution of any property is identified on the basis of the time evolution of the considered system. As a consequence equilibrium properties of quantum system appear to depend on the details of the initial state due to the abundance of constants of the motion in the Schroedinger dynamics. On the other hand the study of the probability distributions of some functions, such as the entropy or the equilibrium state of a subsystem, in statistical ensembles of pure states reveals the crucial role of typicality as the bridge between macroscopic thermodynamics and microscopic quantum dynamics. We shall consider two particular ensembles: the random pure state ensemble and the fixed expectation energy ensemble. The relation between the introduced ensembles, the properties of a given isolated system, and the standard quantum statistical description are discussed throughout the presentation. Finally we point out the conditions which should be satisfied by an ensemble in order to get meaningful thermodynamical characterization of an isolated quantum system.

  1. Environment-protected solid-state-based distributed charge qubit

    NASA Astrophysics Data System (ADS)

    Tayebi, Amin; Hoatson, Tanya Nicole; Wang, Joie; Zelevinsky, Vladimir

    2016-12-01

    A solid-state-based charge qubit is presented. The system consists of a one-dimensional wire with a pair of qubits embedded at its center. It is shown that the system supports collective states localized in the left and right sides of the wire and therefore, as a whole, performs as a single qubit. The couplings between the ground and excited states of the two central qubits are inversely proportional making them fully asynchronized and allowing for coherent manipulation and gate operations. Initialization and measurement devices, such as leads and charge detectors, connected to the edges of the wire are modeled by a continuum of energy states. The coupling to the continuum is discussed using the effective non-Hermitian Hamiltonian. At weak continuum coupling, all internal states uniformly acquire small decay widths. This changes dramatically as the coupling strength increases: the width distribution undergoes a sharp restructuring and is no longer uniformly divided among the eigenstates. Two broad resonances localized at the ends of the wire are formed. These superradiant states (analogous to Dicke states in quantum optics) effectively protect the remaining internal states from decaying into the continuum and hence increase the lifetime of the qubit. Environmental noise is introduced by considering random Gaussian fluctuations of electronic energies. The interplay between decoherence and superradiance is studied by solving the stochastic Liouville equation. In addition to increasing the lifetime, the emergence of the superradiant states increases the qubit coherence.

  2. Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

    NASA Technical Reports Server (NTRS)

    Cox, Carey F.

    2005-01-01

    Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

  3. A new climate-vegetation equilibrium state for Tropical South America

    NASA Astrophysics Data System (ADS)

    Oyama, Marcos Daisuke; Nobre, Carlos Afonso

    2003-12-01

    The existence of multiple climate-vegetation equilibria in Tropical South America is investigated under present-day climate conditions with the use of an atmospheric general circulation model coupled to a potential vegetation model. Two stable equilibria were found. One corresponds to the current biome distribution. The second is a new equilibrium state: savannas replace eastern Amazonian forests and a semi-desert area appears in the driest portion of Northeast Brazil. If sustainable development and conservation policies were not able to halt the increasing environmental degradation in those areas, then land use changes could, per se, tip the climate-vegetation system towards this new alternative drier stable equilibrium state, with savannization of parts of Amazonia and desertification of the driest area of Northeast Brazil, and with potential adverse impacts on the rich species diversity in the former region and water resources in the latter.

  4. The equilibrium state of hydrogen in gallium nitride: Theory and experiment

    SciTech Connect

    MYERS JR.,SAMUEL M.; WRIGHT,ALAN F.; PETERSEN,GARY A.; SEAGER,CARLETON H.; WAMPLER,WILLIAM R.; CRAWFORD,MARY H.; HAN,JUNG

    2000-04-17

    Formation energies and vibrational frequencies for H in wurtzite GaN were calculated from density functional theory and used to predict equilibrium state occupancies and solid solubilities for p-type, intrinsic, and n-type material. The solubility of deuterium (D) was measured at 600--800 C as a function of D{sub 2} pressure and doping and compared with theory. Agreement was obtained by reducing the H formation energies 0.2 eV from ab-initio theoretical values. The predicted stretch-mode frequency for H bound to the Mg acceptor lies 5% above an observed infrared absorption attributed to this complex. It is concluded that currently recognized H states and physical processes account for the equilibrium behavior of H examined in this work.

  5. On Nash Equilibrium and Evolutionarily Stable States That Are Not Characterised by the Folk Theorem

    PubMed Central

    Li, Jiawei; Kendall, Graham

    2015-01-01

    In evolutionary game theory, evolutionarily stable states are characterised by the folk theorem because exact solutions to the replicator equation are difficult to obtain. It is generally assumed that the folk theorem, which is the fundamental theory for non-cooperative games, defines all Nash equilibria in infinitely repeated games. Here, we prove that Nash equilibria that are not characterised by the folk theorem do exist. By adopting specific reactive strategies, a group of players can be better off by coordinating their actions in repeated games. We call it a type-k equilibrium when a group of k players coordinate their actions and they have no incentive to deviate from their strategies simultaneously. The existence and stability of the type-k equilibrium in general games is discussed. This study shows that the sets of Nash equilibria and evolutionarily stable states have greater cardinality than classic game theory has predicted in many repeated games. PMID:26288088

  6. On Nash Equilibrium and Evolutionarily Stable States That Are Not Characterised by the Folk Theorem.

    PubMed

    Li, Jiawei; Kendall, Graham

    2015-01-01

    In evolutionary game theory, evolutionarily stable states are characterised by the folk theorem because exact solutions to the replicator equation are difficult to obtain. It is generally assumed that the folk theorem, which is the fundamental theory for non-cooperative games, defines all Nash equilibria in infinitely repeated games. Here, we prove that Nash equilibria that are not characterised by the folk theorem do exist. By adopting specific reactive strategies, a group of players can be better off by coordinating their actions in repeated games. We call it a type-k equilibrium when a group of k players coordinate their actions and they have no incentive to deviate from their strategies simultaneously. The existence and stability of the type-k equilibrium in general games is discussed. This study shows that the sets of Nash equilibria and evolutionarily stable states have greater cardinality than classic game theory has predicted in many repeated games.

  7. Numerical simulation of coupled state-to-state kinetics and heat transfer in viscous non-equilibrium flows

    NASA Astrophysics Data System (ADS)

    Kunova, O.; Kustova, E.; Mekhonoshina, M.; Shoev, G.

    2016-11-01

    The influence of vibrational-dissociation kinetics on mass and heat transfer in non-equilibrium flows of N2/N and O2/O mixtures behind shock waves is investigated on the basis of the state-to-state approach. A method of the numerical solution of coupled equations of gas dynamics and state-to-state kinetics in the commercial flow solver ANSYS Fluent is proposed. Based on the proposed numerical tool, the flows near a cone and behind a planar shock wave are studied. The calculation results are compared with available experimental data.

  8. Fractional charge and spin states in topological insulator constrictions

    NASA Astrophysics Data System (ADS)

    Klinovaja, Jelena; Loss, Daniel

    2015-09-01

    We theoretically investigate the properties of two-dimensional topological insulator constrictions both in the integer and fractional regimes. In the presence of a perpendicular magnetic field, the constriction functions as a spin filter with near-perfect efficiency and can be switched by electric fields only. Domain walls between different topological phases can be created in the constriction as an interface between tunneling, magnetic fields, charge density wave, or electron-electron interaction dominated regions. These domain walls host non-Abelian bound states with fractional charge and spin and result in degenerate ground states with parafermions. If a proximity gap is induced bound states give rise to an exotic Josephson current with 8 π periodicity.

  9. Measurement of the topological charge of mixed OAM states

    NASA Astrophysics Data System (ADS)

    Shutova, Mariia; Zhdanova, Alexandra; Sokolov, Alexei

    2016-05-01

    In the current work, we investigate how the technique of measuring the topological charge of an optical vortex by using a tilted convex lens (tilted lens technique) works for optical vortices in mixed orbital angular momentum (OAM) states (i.e. the case when one beam contains several components with different values of topological charge). A mixed OAM state may occur, for example, because of perturbations in the optical devices used to generate the state, such as spatial light modulators or spiral phase plates. Hence, we present experimental results and theoretical simulations for the measurement of the topological charge of mixed states with variable amounts of each component contributing to the total beam intensity. We also investigate two different cases: first, when interference between components is present (coherent addition of component OAM states), and second, when interference is absent (incoherent addition). We conclude that in both cases the results of the tilted lens technique are valid for that component of light which is dominant (i.e. the component that contributes to more than 50% of the beam's total intensity). Presenter is supported by the Herman F. Heep and Minnie Belle Heep Texas A&M University Endowed Fund administered by the Texas A&M Foundation.

  10. Thermal Equilibrium of a Macroscopic Quantum System in a Pure State

    NASA Astrophysics Data System (ADS)

    Goldstein, Sheldon; Huse, David A.; Lebowitz, Joel L.; Tumulka, Roderich

    2015-09-01

    We consider the notion of thermal equilibrium for an individual closed macroscopic quantum system in a pure state, i.e., described by a wave function. The macroscopic properties in thermal equilibrium of such a system, determined by its wave function, must be the same as those obtained from thermodynamics, e.g., spatial uniformity of temperature and chemical potential. When this is true we say that the system is in macroscopic thermal equilibrium (MATE). Such a system may, however, not be in microscopic thermal equilibrium (MITE). The latter requires that the reduced density matrices of small subsystems be close to those obtained from the microcanonical, equivalently the canonical, ensemble for the whole system. The distinction between MITE and MATE is particularly relevant for systems with many-body localization for which the energy eigenfuctions fail to be in MITE while necessarily most of them, but not all, are in MATE. We note, however, that for generic macroscopic systems, including those with MBL, most wave functions in an energy shell are in both MATE and MITE. For a classical macroscopic system, MATE holds for most phase points on the energy surface, but MITE fails to hold for any phase point.

  11. Thermal Equilibrium of a Macroscopic Quantum System in a Pure State.

    PubMed

    Goldstein, Sheldon; Huse, David A; Lebowitz, Joel L; Tumulka, Roderich

    2015-09-04

    We consider the notion of thermal equilibrium for an individual closed macroscopic quantum system in a pure state, i.e., described by a wave function. The macroscopic properties in thermal equilibrium of such a system, determined by its wave function, must be the same as those obtained from thermodynamics, e.g., spatial uniformity of temperature and chemical potential. When this is true we say that the system is in macroscopic thermal equilibrium (MATE). Such a system may, however, not be in microscopic thermal equilibrium (MITE). The latter requires that the reduced density matrices of small subsystems be close to those obtained from the microcanonical, equivalently the canonical, ensemble for the whole system. The distinction between MITE and MATE is particularly relevant for systems with many-body localization for which the energy eigenfuctions fail to be in MITE while necessarily most of them, but not all, are in MATE. We note, however, that for generic macroscopic systems, including those with MBL, most wave functions in an energy shell are in both MATE and MITE. For a classical macroscopic system, MATE holds for most phase points on the energy surface, but MITE fails to hold for any phase point.

  12. Recombination Kinetics in Organic-Inorganic Perovskites: Excitons, Free Charge, and Subgap States

    NASA Astrophysics Data System (ADS)

    Stranks, Samuel D.; Burlakov, Victor M.; Leijtens, Tomas; Ball, James M.; Goriely, Alain; Snaith, Henry J.

    2014-09-01

    Organic-inorganic perovskites are attracting increasing attention for their use in high-performance solar cells. Nevertheless, a detailed understanding of charge generation, interplay of excitons and free charge carriers, and recombination pathways, crucial for further device improvement, remains incomplete. Here, we present an analytical model describing both equilibrium properties of free charge carriers and excitons in the presence of electronic subgap trap states and their time evolution after photoexcitation in CH3NH3PbI3-xClx. At low fluences the charge-trapping pathways limit the photoluminescence quantum efficiency, whereas at high fluences the traps are predominantly filled and recombination of the photogenerated species is dominated by efficient radiative processes. We show experimentally that the photoluminescence quantum efficiency approaches 100% at low temperatures and at high fluences, as predicted by our model. Our approach provides a theoretical framework to understand the fundamental physics of perovskite semiconductors and to help in designing and enhancing the material for improved optoelectronic device operation.

  13. Equilibrium points of the tilted perfect fluid Bianchi VIh state space

    NASA Astrophysics Data System (ADS)

    Apostolopoulos, Pantelis S.

    2005-05-01

    We present the full set of evolution equations for the spatially homogeneous cosmologies of type VIh filled with a tilted perfect fluid and we provide the corresponding equilibrium points of the resulting dynamical state space. It is found that only when the group parameter satisfies h > -1 a self-similar solution exists. In particular we show that for h > -{1/9} there exists a self-similar equilibrium point provided that γ ∈ ({2(3+sqrt{-h})/5+3sqrt{-h}},{3/2}) whereas for h < -{frac 19} the state parameter belongs to the interval γ ∈(1,{2(3+sqrt{-h})/5+3sqrt{-h}}). This family of new exact self-similar solutions belongs to the subclass nαα = 0 having non-zero vorticity. In both cases the equilibrium points have a six-dimensional stable manifold and may act as future attractors at least for the models satisfying nαα = 0. Also we give the exact form of the self-similar metrics in terms of the state and group parameter. As an illustrative example we provide the explicit form of the corresponding self-similar radiation model (γ = {frac 43}), parametrised by the group parameter h. Finally we show that there are no tilted self-similar models of type III and irrotational models of type VIh.

  14. Adaptive behaviour and multiple equilibrium states in a predator-prey model.

    PubMed

    Pimenov, Alexander; Kelly, Thomas C; Korobeinikov, Andrei; O'Callaghan, Michael J A; Rachinskii, Dmitrii

    2015-05-01

    There is evidence that multiple stable equilibrium states are possible in real-life ecological systems. Phenomenological mathematical models which exhibit such properties can be constructed rather straightforwardly. For instance, for a predator-prey system this result can be achieved through the use of non-monotonic functional response for the predator. However, while formal formulation of such a model is not a problem, the biological justification for such functional responses and models is usually inconclusive. In this note, we explore a conjecture that a multitude of equilibrium states can be caused by an adaptation of animal behaviour to changes of environmental conditions. In order to verify this hypothesis, we consider a simple predator-prey model, which is a straightforward extension of the classic Lotka-Volterra predator-prey model. In this model, we made an intuitively transparent assumption that the prey can change a mode of behaviour in response to the pressure of predation, choosing either "safe" of "risky" (or "business as usual") behaviour. In order to avoid a situation where one of the modes gives an absolute advantage, we introduce the concept of the "cost of a policy" into the model. A simple conceptual two-dimensional predator-prey model, which is minimal with this property, and is not relying on odd functional responses, higher dimensionality or behaviour change for the predator, exhibits two stable co-existing equilibrium states with basins of attraction separated by a separatrix of a saddle point. Copyright © 2015 Elsevier Inc. All rights reserved.

  15. Single-molecule measurement of the effective temperature in non-equilibrium steady states

    NASA Astrophysics Data System (ADS)

    Dieterich, E.; Camunas-Soler, J.; Ribezzi-Crivellari, M.; Seifert, U.; Ritort, F.

    2015-11-01

    Temperature is a well-defined quantity for systems in equilibrium. For glassy systems, it has been extended to the non-equilibrium regime, showing up as an effective quantity in a modified version of the fluctuation-dissipation theorem. However, experimental evidence supporting this definition remains scarce. Here, we present the first direct experimental demonstration of the effective temperature by measuring correlations and responses in single molecules in non-equilibrium steady states generated under external random forces. We combine experiment, analytical theory and simulations for systems with different levels of complexity, ranging from a single bead in an optical trap to two-state and multiple-state DNA hairpins. From these data, we extract a unifying picture for the existence of an effective temperature based on the relative order of various timescales characterizing intrinsic relaxation and external driving. Our study thus introduces driven small systems as a fertile ground to address fundamental concepts in statistical physics, condensed-matter physics and biophysics.

  16. Conservative-variable average states for equilibrium gas multi-dimensional fluxes

    NASA Technical Reports Server (NTRS)

    Iannelli, G. S.

    1992-01-01

    Modern split component evaluations of the flux vector Jacobians are thoroughly analyzed for equilibrium-gas average-state determinations. It is shown that all such derivations satisfy a fundamental eigenvalue consistency theorem. A conservative-variable average state is then developed for arbitrary equilibrium-gas equations of state and curvilinear-coordinate fluxes. Original expressions for eigenvalues, sound speed, Mach number, and eigenvectors are then determined for a general average Jacobian, and it is shown that the average eigenvalues, Mach number, and eigenvectors may not coincide with their classical pointwise counterparts. A general equilibrium-gas equation of state is then discussed for conservative-variable computational fluid dynamics (CFD) Euler formulations. The associated derivations lead to unique compatibility relations that constrain the pressure Jacobian derivatives. Thereafter, alternative forms for the pressure variation and average sound speed are developed in terms of two average pressure Jacobian derivatives. Significantly, no additional degree of freedom exists in the determination of these two average partial derivatives of pressure. Therefore, they are simultaneously computed exactly without any auxiliary relation, hence without any geometric solution projection or arbitrary scale factors. Several alternative formulations are then compared and key differences highlighted with emphasis on the determination of the pressure variation and average sound speed. The relevant underlying assumptions are identified, including some subtle approximations that are inherently employed in published average-state procedures. Finally, a representative test case is discussed for which an intrinsically exact average state is determined. This exact state is then compared with the predictions of recent methods, and their inherent approximations are appropriately quantified.

  17. Macroscopic Greenberg-Horne-Zeilinger state and W state in charge qubits based on Coulomb blockade

    NASA Astrophysics Data System (ADS)

    Liang, L. M.; Wang, X. B.

    2010-03-01

    Based on Coulomb blockade, we propose a scheme to generate two types of three-qubit entanglement, known as Greenberg-Horne-Zeilinger (GHZ) state and W state, in a macroscopic quantum system. The qubit is encoded in the charge qubit in the superconducting system, and the scheme can be generalized to generate the GHZ state and W state in multi-partite charge qubits. The GHZ state and W state are the eigenstates of the respective idle Hamiltonian, so they have the long lifetime.

  18. Metastable charge-transfer state of californium(iii) compounds.

    PubMed

    Liu, Guokui; Cary, Samantha K; Albrecht-Schmitt, Thomas E

    2015-06-28

    Among a series of anomalous physical and chemical properties of Cf(iii) compounds revealed by recent investigations, the present work addresses the characteristics of the optical spectra of An(HDPA)3·H2O (An = Am, Cm, and Cf), especially the broadband photoluminescence from Cf(HDPA)3·H2O induced by ligand-to-metal charge transfer (CT). As a result of strong ion-ligand interactions and the relative ease of reducing Cf(iii) to Cf(ii), a CT transition occurs at low energy (<3 eV) via the formation of a metastable Cf(ii) state. It is shown that the systematic trend in CT transitions of the lanthanide series is not paralleled by actinide elements lighter than Cf(iii), and californium represents a turning point in the periodicity of the actinide series. Analyses and modeling of the temperature-dependent luminescence dynamics indicate that the metastable Cf(ii) charge-transfer state undergoes radiative and non-radiative relaxations. Broadening of the CT transition arises from strong vibronic coupling and hole-charge interactions in the valence band. The non-radiative relaxation of the metastable CT state results from a competition between phonon-relaxation and thermal tunneling that populates the excited states of Cf(iii).

  19. Effects of Ice Microphysics on Tropical Radiative-Convective-Oceanic Quasi-Equilibrium States.

    NASA Astrophysics Data System (ADS)

    Wu, Xiaoqing

    2002-06-01

    The effects of ice microphysics on the mean state of tropical atmosphere and ocean are quantified using a coupled cloud-ocean model. The cloud-resolving model (CRM) treats explicitly the cloud-scale dynamics instead of using parameterization as is necessary in a general circulation model (GCM). The ocean model is a one-dimensional (1D) mixed layer model with a nonlocal K-profile parameterization to represent the vertical mixing in the oceanic surface boundary layer. Two sets of 40-day simulations attain radiative-convective-oceanic quasi-equilibrium states, one is a coupled simulation, the other has a fixed sea surface temperature (SST). Each set consists of two simulations, with a larger and smaller ice fall speed, respectively.The two coupled simulations (T0C and M2C) yield dramatically different radiative-convective-oceanic quasi-equilibrium states demonstrating the profound impact of ice microphysics on the water vapor, cloud, and radiation fields. The mean SST and mixed layer depth in M2C is 0.67 K colder and 33 m deeper than those in T0C, and the net surface solar radiation in M2C is 88 W m2 smaller than that in T0C. The simulation associated with the larger ice fall speed achieves a quasi-equilibrium state characterized by a colder and drier atmosphere, less cloudiness, stronger convection and precipitation, and warmer SST. On the other hand, a quasi-equilibrium state associated with the smaller ice fall speed has a warmer and moister atmosphere, more cloudiness, weaker convection and precipitation, and colder SST. The key mechanism is cloud-radiation interaction: the more (less) cloudiness the ice microphysics produces, the weaker (stronger) the radiative cooling.The upper-ocean mixing and entrainment of the oceanic deep water play an important role in establishing the quasi-equilibrium SST. The comparison between two coupled and two fixed-SST simulations illustrates that the water vapor variation induced by the change of ice microphysics is reduced by the

  20. Equilibrium States and Their Entropy Densities in Gauge-Invariant C*-SYSTEMS

    NASA Astrophysics Data System (ADS)

    Akiho, Nobuyuki; Hiai, Fumio; Petz, Dénes

    A gauge-invariant C*-system is obtained as the fixed point subalgebra of the infinite tensor product of full matrix algebras under the tensor product unitary action of a compact group. In this paper, thermodynamics is studied in such systems and the chemical potential theory developed by Araki, Haag, Kastler and Takesaki is used. As a generalization of quantum spin system, the equivalence of the KMS condition, the Gibbs condition and the variational principle is shown for translation-invariant states. The entropy density of extremal equilibrium states is also investigated in relation to macroscopic uniformity.

  1. Thermal Effect in Lipkin Model. I --- Thermal Equilibrium State and Phase Transition ---

    NASA Astrophysics Data System (ADS)

    Kuriyama, A.; Provid234ncia, J. D.; Tsue, Y.; Yamamura, M.

    1995-12-01

    We study the thermal effect with the use of Lipkin model. We define the density and entropy operator associated with the mixed state representation of Lipkin model, which has been developed with the aid of auxiliary fermion field. We investigate the thermal equilibrium state and its phase transition. In super phase, the thermal effect breaks the particle-hole pairs with coupled angular momentum 0 and does not lift up nucleons from the lower level to upper one, contrary to the case of normal phase.

  2. Charge transfer to ground-state ions produces free electrons

    NASA Astrophysics Data System (ADS)

    You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K.

    2017-01-01

    Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne-Kr mixed clusters.

  3. Optical control of charged exciton states in tungsten disulfide

    SciTech Connect

    Currie, M.; Hanbicki, A. T.; Jonker, B. T.; Kioseoglou, G.

    2015-05-18

    A method is presented for optically preparing WS{sub 2} monolayers to luminescence from only the charged exciton (trion) state–completely suppressing the neutral exciton. When isolating the trion state, we observed changes in the Raman A{sub 1g} intensity and an enhanced feature on the low energy side of the E{sup 1}{sub 2g} peak. Photoluminescence and optical reflectivity measurements confirm the existence of the prepared trion state. This technique also prepares intermediate regimes with controlled luminescence amplitudes of the neutral and charged exciton. This effect is reversible by exposing the sample to air, indicating the change is mitigated by surface interactions with the ambient environment. This method provides a tool to modify optical emission energy and to isolate physical processes in this and other two-dimensional materials.

  4. Operations of Majorana Bound States in Charge-qubit Arrays

    NASA Astrophysics Data System (ADS)

    Mao, Ting; Wang, Zidan

    2014-03-01

    The experimental pursuit of Majorana bound state (MBS) in one-dimensional (1D) solid state systems has been brought into the limelight since the proposal of Kitaev's toy lattice model. Here we use the inductively coupled charge-qubit array to realize a tunable Kitaev model. With the advantages of the superconducting-qubit circuit, we can manipulate the parameters of Kitaev model and change the symmetry class to which the model Hamiltonian belongs from the class D to the class BDI. We also discuss a simple class DIII model constructed by coupling two copies of the class D charge-qubit array. Using the time reversal symmetry and a residual U(1) spin rotation symmetry of the model, we explore the possibility of implementing universal single topological qubit operations.

  5. Charge transfer to ground-state ions produces free electrons

    PubMed Central

    You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K

    2017-01-01

    Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238

  6. HIGH-INTENSITY, HIGH CHARGE-STATE HEAVY ION SOURCES

    SciTech Connect

    ALESSI,J.G.

    2004-08-16

    There are many accelerator applications for high intensity heavy ion sources, with recent needs including dc beams for RIA, and pulsed beams for injection into synchrotrons such as RHIC and LHC. The present status of sources producing high currents of high charge state heavy ions is reviewed. These sources include ECR, EBIS, and Laser ion sources. Benefits and limitations for these type sources are described. Possible future improvements in these sources are also mentioned.

  7. Steady State Transportation Cooling in Porous Media Under Local, Non-Thermal Equilibrium Fluid Flow

    NASA Technical Reports Server (NTRS)

    Rodriquez, Alvaro Che

    2002-01-01

    An analytical solution to the steady-state fluid temperature for 1-D (one dimensional) transpiration cooling has been derived. Transpiration cooling has potential use in the aerospace industry for protection against high heating environments for re-entry vehicles. Literature for analytical treatments of transpiration cooling has been largely confined to the assumption of thermal equilibrium between the porous matrix and fluid. In the present analysis, the fundamental fluid and matrix equations are coupled through a volumetric heat transfer coefficient and investigated in non-thermal equilibrium. The effects of varying the thermal conductivity of the solid matrix and the heat transfer coefficient are investigated. The results are also compared to existing experimental data.

  8. Turbulent relaxation and meta-stable equilibrium states of an electron plasma

    NASA Astrophysics Data System (ADS)

    Rodgers, Douglas J.

    A Malmberg-Penning electron trap allows for the experimental study of nearly ideal, two-dimensional (2D) inviscid (Euler) hydrodynamics. This is perhaps the simplest case of self organizing nonlinear turbulence, and is therefore a paradigm for dynamo theory, Taylor relaxation, selective decay and other nonlinear fluid processes. The dynamical relaxation of a pure electron plasma in the guiding-center-drift approximation is studied, comparing experiments, numerical simulations and statistical theories of weakly-dissipative 2D turbulence. The nonuniform metastable equilibrium states resulting from turbulent evolution are examined, and are well-described by a maximum entropy principle for constrained circulation, energy, and angular momentum. The turbulent decay of the system is also examined, and a similarity decay law is proposed which incorporates the substantial enstrophy trapped in the metastable equilibrium. This law approaches Batchelor's t-2 self-similar decay in the limit of strong turbulence, and is verified in turbulent evolution in the electron plasma experiment.

  9. Non-equilibrium steady states in two-temperature Ising models with Kawasaki dynamics

    NASA Astrophysics Data System (ADS)

    Borchers, Nick; Pleimling, Michel; Zia, R. K. P.

    2013-03-01

    From complex biological systems to a simple simmering pot, thermodynamic systems held out of equilibrium are exceedingly common in nature. Despite this, a general theory to describe these types of phenomena remains elusive. In this talk, we explore a simple modification of the venerable Ising model in hopes of shedding some light on these issues. In both one and two dimensions, systems attached to two distinct heat reservoirs exhibit many of the hallmarks of phase transition. When such systems settle into a non-equilibrium steady-state they exhibit numerous interesting phenomena, including an unexpected ``freezing by heating.'' There are striking and surprising similarities between the behavior of these systems in one and two dimensions, but also intriguing differences. These phenomena will be explored and possible approaches to understanding the behavior will be suggested. Supported by the US National Science Foundation through Grants DMR-0904999, DMR-1205309, and DMR-1244666

  10. Mechanical responses and stress fluctuations of a supercooled liquid in a sheared non-equilibrium state.

    PubMed

    Mizuno, H; Yamamoto, R

    2012-04-01

    A steady shear flow can drive supercooled liquids into a non-equilibrium state. Using molecular dynamics simulations under steady shear flow superimposed with oscillatory shear strain for a probe, non-equilibrium mechanical responses are studied for a model supercooled liquid composed of binary soft spheres. We found that even in the strongly sheared situation, the supercooled liquid exhibits surprisingly isotropic responses to oscillating shear strains applied in three different components of the strain tensor. Based on this isotropic feature, we successfully constructed a simple two-mode Maxwell model that can capture the key features of the storage and loss moduli, even for highly non-equilibrium state. Furthermore, we examined the correlation functions of the shear stress fluctuations, which also exhibit isotropic relaxation behaviors in the sheared non-equilibrium situation. In contrast to the isotropic features, the supercooled liquid additionally demonstrates anisotropies in both its responses and its correlations to the shear stress fluctuations. Using the constitutive equation (a two-mode Maxwell model), we demonstrated that the anisotropic responses are caused by the coupling between the oscillating strain and the driving shear flow. Due to these anisotropic responses and fluctuations, the violation of the fluctuation-dissipation theorem (FDT) is distinct for different components. We measured the magnitude of this violation in terms of the effective temperature. It was demonstrated that the effective temperature is notably different between different components, which indicates that a simple scalar mapping, such as the concept of an effective temperature, oversimplifies the true nature of supercooled liquids under shear flow. An understanding of the mechanism of isotropies and anisotropies in the responses and fluctuations will lead to a better appreciation of these violations of the FDT, as well as certain consequent modifications to the concept of an

  11. Infinite-mode squeezed coherent states and non-equilibrium statistical mechanics (phase-space-picture approach)

    NASA Technical Reports Server (NTRS)

    Yeh, Leehwa

    1993-01-01

    The phase-space-picture approach to quantum non-equilibrium statistical mechanics via the characteristic function of infinite-mode squeezed coherent states is introduced. We use quantum Brownian motion as an example to show how this approach provides an interesting geometrical interpretation of quantum non-equilibrium phenomena.

  12. Charge Order Induced in an Orbital Density-Wave State

    NASA Astrophysics Data System (ADS)

    Singh, Dheeraj Kumar; Takimoto, Tetsuya

    2016-04-01

    Motivated by recent angle resolved photoemission measurements [D. V. Evtushinsky et al., Phys. Rev. Lett. 105, 147201 (2010)] and evidence of the density-wave state for the charge and orbital ordering [J. García et al., Phys. Rev. Lett. 109, 107202 (2012)] in La0.5Sr1.5MnO4, the issue of charge and orbital ordering in a two-orbital tight-binding model for layered manganite near half doping is revisited. We find that the charge order with the ordering wavevector 2{Q} = (π ,π ) is induced by the orbital order of d-/d+-type having B1g representation with a different ordering wavevector Q, where the orbital order as the primary order results from the strong Fermi-surface nesting. It is shown that the induced charge order parameter develops according to TCO - T by decreasing the temperature below the orbital ordering temperature TCO, in addition to the usual mean-field behavior of the orbital order parameter. Moreover, the same orbital order is found to stabilize the CE-type spin arrangement observed experimentally below TCE < TCO.

  13. Defect states and charge transport in quantum dot solids

    DOE PAGES

    Brawand, Nicholas P.; Goldey, Matthew B.; Vörös, Márton; ...

    2017-01-16

    Defects at the surface of semiconductor quantum dots (QDs) give rise to electronic states within the gap, which are detrimental to charge transport properties of QD devices. We investigated charge transport in silicon quantum dots with deep and shallow defect levels, using ab initio calculations and constrained density functional theory. We found that shallow defects may be more detrimental to charge transport than deep ones, with associated transfer rates differing by up to 5 orders of magnitude for the small dots (1-2 nm) considered here. Hence, our results indicate that the common assumption, that the ability of defects to trapmore » charges is determined by their position in the energy gap of the QD, is too simplistic, and our findings call for a reassessment of the role played by shallow defects in QD devices. Altogether, our results highlight the key importance of taking into account the atomistic structural properties of QD surfaces when investigating transport properties.« less

  14. Controlling chaos to unstable periodic orbits and equilibrium state solutions for the coupled dynamos system

    NASA Astrophysics Data System (ADS)

    Wu, Shu-Hua; Hao, Jian-Hong; Xu, Hai-Bo

    2010-02-01

    In the case where the knowledge of goal states is not known, the controllers are constructed to stabilize unstable steady states for a coupled dynamos system. A delayed feedback control technique is used to suppress chaos to unstable focuses and unstable periodic orbits. To overcome the topological limitation that the saddle-type steady state cannot be stabilized, an adaptive control based on LaSalle's invariance principle is used to control chaos to unstable equilibrium (i.e. saddle point, focus, node, etc.). The control technique does not require any computer analysis of the system dynamics, and it operates without needing to know any explicit knowledge of the desired steady-state position.

  15. Renormalized dispersion relations of β-Fermi-Pasta-Ulam chains in equilibrium and nonequilibrium states.

    PubMed

    Jiang, Shi-xiao W; Lu, Hai-hao; Zhou, Douglas; Cai, David

    2014-09-01

    We study the nonlinear dispersive characteristics in β-Fermi-Pasta-Ulam (FPU) chains in both thermal equilibrium and nonequilibrium steady state. By applying a multiple scale analysis to the FPU chain, we analyze the contribution of the trivial and nontrivial resonance to the renormalization of the dispersion relation. Our results show that the contribution of the nontrivial resonance remains significant to the renormalization, in particular, in strongly nonlinear regimes. We contrast our results with the dispersion relations obtained from the Zwanzig-Mori formalism and random phase approximation to further illustrate the role of resonances. Surprisingly, these theoretical dispersion relations can be generalized to describe dispersive characteristics well at the nonequilibrium steady state of the FPU chain with driving-damping in real space. Through numerical simulation, we confirm that the theoretical renormalized dispersion relations are valid for a wide range of nonlinearities in thermal equilibrium as well as in nonequilibrium steady state. We further show that the dispersive characteristics persist in nonequilibrium steady state driven-damped in Fourier space.

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

    SciTech Connect

    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.

  17. Search for the Non-Equilibrium Ionization State in Merging Galaxy Clusters

    NASA Astrophysics Data System (ADS)

    Inoue, Shota; Hayashida, Kiyoshi; Ueda, Shutaro; Nagino, Ryo; Tsunemi, Hiroshi; Koyama, Katsuji

    2015-08-01

    Galaxy clusters are considered that they have evolved by their merging. Many observations of the merging cluster with their shock wave are reported recently (e.g. Akamatsu et al. 2012, PASJ, 64, 67, Bourdin et al. 2013, ApJ, 764, 82). If the shock heats the plasma, the non-equilibrium ionization (NEI) state occurs. Even so, an intracluster medium (ICM) is assumed that it is in collisional ionization equilibrium state, because the timescale of the evolution of galaxy clusters is longer than the timescale that the NEI plasma reaches the equilibrium state. Actually, no observation of the NEI plasma in the ICM is reported. However, for the merging cluster, if its merging timescale is 108 yr, the condition of the NEI state of the ionization parameter (net <1013 s/cm3) is filled in the ICM with the electron density of ~10-3 /cm3. In fact, numerical simulation of the merging cluster shows that the NEI state in the ICM occurs due to the shock heating (e.g. Akahori & Yoshikawa 2010, PASJ, 62, 335). Our purpose is to detect the NEI plasma in the merging cluster, to estimate its timescale from the shock heating quantitatively by ionization parameter to reveal the cluster evolution.From this point, we have analyzed the ionization state of the merging cluster, Abell 754. We used the Suzaku observation data and measured the ratio of the intensities of He-like Fe and H-like Fe lines. As a result, we find that the temperature in the cluster increases from southeast to northwest along the direction of merging. Furthermore, at the specific region with highest temperature (kT = 13.3+1.41-1.14 keV), we find the plasma with ionization parameter, net = 6.98+14.57-3.92 x1011 s/cm3. Its timescale estimated by the ionization parameter is 7.7~54.4 Myr in 90% confidence level. We conclude that the plasma in this region is NEI state due to the recent shock heating. The Ionization state in the ICM can provide a physically meaningful way to estimate the phase and/or timescale of the merging

  18. Air Force Ni-H2 cell test program: State of Charge test

    NASA Technical Reports Server (NTRS)

    Moore, Bruce; Smellie, Douglas

    1995-01-01

    Nickel-Hydrogen cells are being cycled under a LEO (low earth orbit) test regime to examine the benefits of operating the cells at lower States of Charge (SOC) than typically used. A group of four cells are cycled using a voltage limiting charge regime that limits the State of Charge that the cells are allowed to reach. The test cells are then compared to identical cells being cycled at or near 100% State of Charge using a constant current charge regime.

  19. Rechargeable, silver-zinc battery conditioner/monitor unit and state-of-charge indicator

    NASA Technical Reports Server (NTRS)

    Thomas, C. E.

    1974-01-01

    Unit automatically charges batteries to desired state-of-charge levels, monitors functional battery parameter data both on meters and printer, and automatically activates alarm in event of battery malfunctions. Unit consists of state-of-charge indicator panel, control panel, monitor panel, power panel, charging-current power supply, and load panel.

  20. A Battery Charger and State of Charge Indicator

    NASA Technical Reports Server (NTRS)

    Latos, T. S.

    1984-01-01

    A battery charger which has a full wave rectifier in series with a transformer isolated 20 kHz dc-dc converter with high frequency switches, which are programmed to actively shape the input dc line current to be a mirror image of the ac line voltage is discussed. The power circuit operates at 2 kW peak and 1 kW average power. The BC/SCI has two major subsystems: (1) the battery charger power electronics with its controls; and (2) a microcomputer subsystem which is used to acquire battery terminal data and exercise the state of charge software programs. The state of charge definition employed is the energy remaining in the battery when extracted at a 10 kW rate divided by the energy capacity of a fully charged new battery. The battery charger circuit is an isolated boost converter operating at an internal frequency of 20 kHz. The switches selected for the battery charger are the single most important item in determining its efficiency. The combination of voltage and current requirements dictate the use of high power NPN Darlington switching transistors. The power circuit topology is a three switch design which utilizes a power FET on the center tap of the isolation transformer and the power Darlingtons on each of the two ends. An analog control system is employed to accomplish active input current waveshaping as well as the necessary regulation.

  1. Charge state breeding experiences and plans at TRIUMF

    SciTech Connect

    Ames, F. Marchetto, M.; Mjøs, A.; Morton, A. C.

    2016-02-15

    At the Isotope Separation and ACceleration (ISAC) facility at TRIUMF, an electron cyclotron resonance ion source (ECRIS) has been set up for the charge state breeding of radioactive ions. In order to reduce background from stable ions generated in the ECRIS, several measures, including changing materials for the plasma chamber and the surrounding components, have been implemented. Further reduction has been achieved by using the post-accelerator chain as a mass filter. Since the implementation of those measures in 2013, physics experiments with accelerated radioactive isotopes of Rb, Sr, K, and Mg have been performed. In most cases, a charge breeding efficiency of several percent has been achieved. With the planned expansion of the isotope production capabilities at TRIUMF within the Advanced Rare IsotopE Laboratory project, two new target stations, one using photo-fission induced by a high-power electron beam at 50 MeV and the other one using 480 MeV protons as at ISAC, will be put into operation within the next 5 yr. Additionally, a new electron beam ion source (EBIS) based charge state breeding system will be installed. Background from such a source is expected to be much lower. The drawback is that for the efficient operation of such a system, pulsed beam operation is required, which makes the installation of an additional ion buncher in front of the EBIS necessary.

  2. Battery charger and state of charge indicator. Final report

    SciTech Connect

    Latos, T.S.

    1984-04-15

    The battery charger has a full-wave rectifier in series with a transformer isolated 20 kHz dc-dc converter with high frequency switches which are programmed to actively shape the input ac line current to be a mirror image of the ac line voltage. The power circuit is capable of operating at 2 kW peak and 1 kW average power. The BC/SCI has two major subsystems: (1) the battery charger power electronics with its controls; and (2) a microcomputer subsystem which is used to acquire battery terminal data and exercise the state-of-charge software programs. The state-of-charge definition employed is the energy remaining in the battery when extracted at a 10 kW rate divided by the energy capacity of a fully charged new battery. The battery charger circuit is an isolated boost converter operating at an internal frequency of 20 kHz. The switches selected for the battery charger are the single most important item in determining its efficiency. The combination of voltage and current requirements dictated the use of high power NPN Darlington switching transistors. The power circuit topology developed is a three switch design utilizing a power FET on the center tap of the isolation transformer and the power Darlingtons on each of the two ends. An analog control system is employed to accomplish active input current waveshaping as well as the necessary regulation.

  3. Charge state breeding experiences and plans at TRIUMF

    NASA Astrophysics Data System (ADS)

    Ames, F.; Marchetto, M.; Mjøs, A.; Morton, A. C.

    2016-02-01

    At the Isotope Separation and ACceleration (ISAC) facility at TRIUMF, an electron cyclotron resonance ion source (ECRIS) has been set up for the charge state breeding of radioactive ions. In order to reduce background from stable ions generated in the ECRIS, several measures, including changing materials for the plasma chamber and the surrounding components, have been implemented. Further reduction has been achieved by using the post-accelerator chain as a mass filter. Since the implementation of those measures in 2013, physics experiments with accelerated radioactive isotopes of Rb, Sr, K, and Mg have been performed. In most cases, a charge breeding efficiency of several percent has been achieved. With the planned expansion of the isotope production capabilities at TRIUMF within the Advanced Rare IsotopE Laboratory project, two new target stations, one using photo-fission induced by a high-power electron beam at 50 MeV and the other one using 480 MeV protons as at ISAC, will be put into operation within the next 5 yr. Additionally, a new electron beam ion source (EBIS) based charge state breeding system will be installed. Background from such a source is expected to be much lower. The drawback is that for the efficient operation of such a system, pulsed beam operation is required, which makes the installation of an additional ion buncher in front of the EBIS necessary.

  4. Charge state breeding experiences and plans at TRIUMF.

    PubMed

    Ames, F; Marchetto, M; Mjøs, A; Morton, A C

    2016-02-01

    At the Isotope Separation and ACceleration (ISAC) facility at TRIUMF, an electron cyclotron resonance ion source (ECRIS) has been set up for the charge state breeding of radioactive ions. In order to reduce background from stable ions generated in the ECRIS, several measures, including changing materials for the plasma chamber and the surrounding components, have been implemented. Further reduction has been achieved by using the post-accelerator chain as a mass filter. Since the implementation of those measures in 2013, physics experiments with accelerated radioactive isotopes of Rb, Sr, K, and Mg have been performed. In most cases, a charge breeding efficiency of several percent has been achieved. With the planned expansion of the isotope production capabilities at TRIUMF within the Advanced Rare IsotopE Laboratory project, two new target stations, one using photo-fission induced by a high-power electron beam at 50 MeV and the other one using 480 MeV protons as at ISAC, will be put into operation within the next 5 yr. Additionally, a new electron beam ion source (EBIS) based charge state breeding system will be installed. Background from such a source is expected to be much lower. The drawback is that for the efficient operation of such a system, pulsed beam operation is required, which makes the installation of an additional ion buncher in front of the EBIS necessary.

  5. Minimally entangled typical thermal states versus matrix product purifications for the simulation of equilibrium states and time evolution

    NASA Astrophysics Data System (ADS)

    Binder, Moritz; Barthel, Thomas

    We compare matrix product purifications and minimally entangled typical thermal states (METTS) for the simulation of equilibrium states and finite-temperature response functions of strongly correlated quantum many-body systems. For METTS, we highlight the interplay of statistical and DMRG truncation errors, discuss the use of self-averaging effects, and describe schemes for the computation of response functions. We assess the computation costs and accuracies of the two methods for critical and gapped spin chains and the Bose-Hubbard model. For the same computation cost, purifications yield more accurate results than METTS except for temperatures well below the system's energy gap.

  6. Minimally entangled typical thermal states versus matrix product purifications for the simulation of equilibrium states and time evolution

    NASA Astrophysics Data System (ADS)

    Binder, Moritz; Barthel, Thomas

    We compare matrix product purifications and minimally entangled typical thermal states (METTS) for the simulation of equilibrium states and finite-temperature response functions of strongly correlated quantum many-body systems. For METTS, we highlight the interplay of statistical and DMRG truncation errors, discuss the use of self-averaging effects, and describe schemes for the computation of response functions. We assess the computation costs and accuracies of the two methods for critical and gapped spin chains and the Bose-Hubbard model. For the same computation cost, purifications yield more accurate results than METTS except for temperatures well below the system's energy gap. (Phys. Rev. B 92, 125119 (2015)

  7. Charge state dependent energy deposition by ion impact.

    PubMed

    Lake, R E; Pomeroy, J M; Grube, H; Sosolik, C E

    2011-08-05

    We report on a measurement of craters in thin dielectric films formed by Xe(Q+) (26 ≤ Q ≤ 44) projectiles. Tunnel junction devices with ion-irradiated barriers were used to amplify the effect of charge-dependent cratering through the exponential dependence of tunneling conductance on barrier thickness. Electrical conductance of a crater σ(c)(Q) increased by 4 orders of magnitude (7.9 × 10(-4) μS to 6.1 μS) as Q increased, corresponding to crater depths ranging from 2 to 11 Å. By employing a heated spike model, we determine that the energy required to produce the craters spans from 8 to 25 keV over the investigated charge states. Considering energy from preequilibrium nuclear and electronic stopping as well as neutralization, we find that at least (27 ± 2)% of available projectile neutralization energy is deposited into the thin film during impact.

  8. Pseudospectral Solution of the Fokker-Planck Equation with Equilibrium Bistable States: the Eigenvalue Spectrum and the Approach to Equilibrium

    NASA Astrophysics Data System (ADS)

    Shizgal, Bernie D.

    2016-09-01

    The Fokker-Planck equation with a constant diffusion coefficient and a particular polynomial drift coefficient can exhibit a bistable equilibrium distribution. Such model systems have been used to study chemical reactions, nucleation, climate, optical bistability and other phenomena. In this paper, we consider a particular choice for the drift coefficient of the form A(x) = x^5 - x^3 to exemplify the statistical behaviour of such systems. The transformation of the Fokker-Planck equation to a Schrödinger equation leads to a potential that belongs to the class of potentials in supersymmetric (SUSY) quantum mechanics. A pseudospectral method based on nonclassical polynomials is used to determine the spectrum of the Fokker-Planck operator and of the Schrödinger equation. The converged numerical eigenvalues are compared with WKB and SWKB approximations of the eigenvalues.

  9. Equilibrium conditions and the region of metastable states of Freon-12 gas hydrate

    NASA Astrophysics Data System (ADS)

    Zavodovsky, A. G.; Madygulov, M. Sh.; Reshetnikov, A. M.

    2015-12-01

    The results from DTA experiments to determine the thermodynamic parameters of equilibrium of Freon-12 gas hydrate with water (super cooled water), gas, and ice are analyzed. Empirical relations are obtained for determining the positions of the boundaries in the region of metastable states of Freon-12 gas hydrate in the P-T phase diagram. The enthalpies of dissociation of gas hydrate to water and ice are calculated. The size of pores in Freon-12 hydrate formed from granules of ground ice is estimated from the magnitude of the shift in the quadrupole point at temperatures below 273 K.

  10. Condensation coefficient of methanol vapor near vapor-liquid equilibrium states

    NASA Astrophysics Data System (ADS)

    Fujikawa, S.; Yano, T.; Ichijo, M.; Iwanami, K.

    This paper is concerned with the nonequilibrium condensation from a vapor to a liquid phase on the plate endwall of a shock tube behind a reflected shock wave. The growth of a liquid film on the endwall is measured by an optical interferometer using a laser beam. The experiment is carefully conducted on the precisely designed apparatus, and thereby the condensation coefficient of methanol vapor is determined in a wide range of vapor-liquid conditions from near to far from equilibrium states. The result shows that the condensation coefficient increases with the increase of the ratio of number densities of vapor and saturated vapor at the interface.

  11. Application of optimization methods for finding equilibrium states of two-dimensional crystals

    NASA Astrophysics Data System (ADS)

    Evtushenko, Yu. G.; Lurie, S. A.; Posypkin, M. A.; Solyaev, Yu. O.

    2016-12-01

    A two-dimensional model of a multilayer material and a procedure for simulating its properties based on global optimization methods are proposed. This model is applied for the case of a two-dimensional crystal. Global minima of the interaction energy of the material's atoms are found, and geometric characteristics of its corresponding equilibrium states are described. The resulting lattices, in particular graphene's lattices, agree with experimental data, which confirms the validity of the proposed approach. This approach can be extended to a wider class of layered structures, and it can be used for determining the mechanical properties of materials.

  12. Impacts of energy consumption and emissions on the trip cost without late arrival at the equilibrium state

    NASA Astrophysics Data System (ADS)

    Tang, Tie-Qiao; Wang, Tao; Chen, Liang; Shang, Hua-Yan

    2017-08-01

    In this paper, we apply a car-following model, fuel consumption model, emission model and electricity consumption model to explore the influences of energy consumption and emissions on each commuter's trip costs without late arrival at the equilibrium state. The numerical results show that the energy consumption and emissions have significant impacts on each commuter's trip cost without late arrival at the equilibrium state. The fuel cost and emission cost prominently enhance each commuter's trip cost and the trip cost increases with the number of vehicles, which shows that considering the fuel cost and emission cost in the trip cost will destroy the equilibrium state. However, the electricity cost slightly enhances each commuter's trip cost, but the trip cost is still approximately a constant, which indicates that considering the electricity cost in the trip cost does not destroy the equilibrium state.

  13. Out-of-equilibrium stationary states, percolation, and subcritical instabilities in a fully nonconservative system

    NASA Astrophysics Data System (ADS)

    Génois, Mathieu; Hersen, Pascal; Bertin, Eric; Courrech du Pont, Sylvain; Grégoire, Guillaume

    2016-10-01

    The exploration of the phase diagram of a minimal model for barchan fields leads to the description of three distinct phases for the system: stationary, percolable, and unstable. In the stationary phase the system always reaches an out-of-equilibrium, fluctuating, stationary state, independent of its initial conditions. This state has a large and continuous range of dynamics, from dilute—where dunes do not interact—to dense, where the system exhibits both spatial structuring and collective behavior leading to the selection of a particular size for the dunes. In the percolable phase, the system presents a percolation threshold when the initial density increases. This percolation is unusual, as it happens on a continuous space for moving, interacting, finite lifetime dunes. For extreme parameters, the system exhibits a subcritical instability, where some of the dunes in the field grow without bound. We discuss the nature of the asymptotic states and their relations to well-known models of statistical physics.

  14. Out-of-equilibrium stationary states, percolation, and subcritical instabilities in a fully nonconservative system.

    PubMed

    Génois, Mathieu; Hersen, Pascal; Bertin, Eric; Courrech du Pont, Sylvain; Grégoire, Guillaume

    2016-10-01

    The exploration of the phase diagram of a minimal model for barchan fields leads to the description of three distinct phases for the system: stationary, percolable, and unstable. In the stationary phase the system always reaches an out-of-equilibrium, fluctuating, stationary state, independent of its initial conditions. This state has a large and continuous range of dynamics, from dilute-where dunes do not interact-to dense, where the system exhibits both spatial structuring and collective behavior leading to the selection of a particular size for the dunes. In the percolable phase, the system presents a percolation threshold when the initial density increases. This percolation is unusual, as it happens on a continuous space for moving, interacting, finite lifetime dunes. For extreme parameters, the system exhibits a subcritical instability, where some of the dunes in the field grow without bound. We discuss the nature of the asymptotic states and their relations to well-known models of statistical physics.

  15. How should we understand non-equilibrium many-body steady states?

    NASA Astrophysics Data System (ADS)

    Maghrebi, Mohammad; Gorshkov, Alexey

    : Many-body systems with both coherent dynamics and dissipation constitute a rich class of models which are nevertheless much less explored than their dissipationless counterparts. The advent of numerous experimental platforms that simulate such dynamics poses an immediate challenge to systematically understand and classify these models. In particular, nontrivial many-body states emerge as steady states under non-equilibrium dynamics. In this talk, I use a field-theoretic approach based on the Keldysh formalism to study nonequilibrium phases and phase transitions in such models. I show that an effective temperature generically emerges as a result of dissipation, and the universal behavior including the dynamics near the steady state is described by a thermodynamic universality class. In the end, I will also discuss possibilities that go beyond the paradigm of an effective thermodynamic behavior.

  16. Dynamic surface tension of polyelectrolyte/surfactant systems with opposite charges: two states for the surfactant at the interface.

    PubMed

    Ritacco, Hernán A; Busch, Jorge

    2004-04-27

    The molecular reorientation model of Fainerman et al. is conceptually adapted to explain the dynamic surface tension behavior in polyelectrolyte/surfactant systems with opposite charges. The equilibrium surface tension curves and the adsorption dynamics may be explained by assuming that there are two different states for surfactant molecules at the interface. One of these states corresponds to the adsorption of the surfactant as monomers, and the other to the formation of a mixed complex at the surface. The model also explains the plateaus that appear in the dynamic surface tension curves and gives a picture of the adsorption process.

  17. A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation Modelling

    DTIC Science & Technology

    2009-10-01

    Beattie - Bridgeman Virial expansion The above equations are suitable for moderate pressures and are usually based on either empirical constants...CR 2010-013 October 2009 A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation...Defence R&D Canada. A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation

  18. On the state dependency of the equilibrium climate sensitivity during the last 5 million years

    NASA Astrophysics Data System (ADS)

    Köhler, P.; de Boer, B.; von der Heydt, A. S.; Stap, L. B.; van de Wal, R. S. W.

    2015-12-01

    It is still an open question how equilibrium warming in response to increasing radiative forcing - the specific equilibrium climate sensitivity S - depends on background climate. We here present palaeodata-based evidence on the state dependency of S, by using CO2 proxy data together with a 3-D ice-sheet-model-based reconstruction of land ice albedo over the last 5 million years (Myr). We find that the land ice albedo forcing depends non-linearly on the background climate, while any non-linearity of CO2 radiative forcing depends on the CO2 data set used. This non-linearity has not, so far, been accounted for in similar approaches due to previously more simplistic approximations, in which land ice albedo radiative forcing was a linear function of sea level change. The latitudinal dependency of ice-sheet area changes is important for the non-linearity between land ice albedo and sea level. In our set-up, in which the radiative forcing of CO2 and of the land ice albedo (LI) is combined, we find a state dependence in the calculated specific equilibrium climate sensitivity, S[CO2,LI], for most of the Pleistocene (last 2.1 Myr). During Pleistocene intermediate glaciated climates and interglacial periods, S[CO2,LI] is on average ~ 45 % larger than during Pleistocene full glacial conditions. In the Pliocene part of our analysis (2.6-5 Myr BP) the CO2 data uncertainties prevent a well-supported calculation for S[CO2,LI], but our analysis suggests that during times without a large land ice area in the Northern Hemisphere (e.g. before 2.82 Myr BP), the specific equilibrium climate sensitivity, S[CO2,LI], was smaller than during interglacials of the Pleistocene. We thus find support for a previously proposed state change in the climate system with the widespread appearance of northern hemispheric ice sheets. This study points for the first time to a so far overlooked non-linearity in the land ice albedo radiative forcing, which is important for similar palaeodata

  19. On the state-dependency of the equilibrium climate sensitivity during the last 5 million years

    NASA Astrophysics Data System (ADS)

    Köhler, P.; de Boer, B.; von der Heydt, A. S.; Stap, L. B.; van de Wal, R. S. W.

    2015-07-01

    A still open question is how equilibrium warming in response to increasing radiative forcing - the specific equilibrium climate sensitivity S - is depending on background climate. We here present paleo-data based evidence on the state-dependency of S, by using CO2 proxy data together with 3-D ice-sheet model-based reconstruction of land ice albedo over the last 5 million years (Myr). We find that the land-ice albedo forcing depends non-linearly on the background climate, while any non-linearity of CO2 radiative forcing depends on the CO2 data set used. This non-linearity was in similar approaches not accounted for due to previously more simplistic approximations of land-ice albedo radiative forcing being a linear function of sea level change. Important for the non-linearity between land-ice albedo and sea level is a latitudinal dependency in ice sheet area changes.In our setup, in which the radiative forcing of CO2 and of the land-ice albedo (LI) is combined, we find a state-dependency in the calculated specific equilibrium climate sensitivity S[CO2,LI] for most of the Pleistocene (last 2.1 Myr). During Pleistocene intermediate glaciated climates and interglacial periods S[CO2,LI] is on average ∼ 45 % larger than during Pleistocene full glacial conditions. In the Pliocene part of our analysis (2.6-5 Myr BP) the CO2 data uncertainties prevents a well-supported calculation for S[CO2,LI], but our analysis suggests that during times without a large land-ice area in the Northern Hemisphere (e.g. before 2.82 Myr BP) the specific equilibrium climate sensitivity S[CO2,LI] was smaller than during interglacials of the Pleistocene. We thus find support for a previously proposed state-change in the climate system with the wide appearance of northern hemispheric ice sheets. This study points for the first time to a so far overlooked non-linearity in the land-ice albedo radiative forcing, which is important for similar paleo data-based approaches to calculate climate

  20. Time evolution of charged defect states in tritiated amorphous silicon

    NASA Astrophysics Data System (ADS)

    Costea, Stefan; Kherani, Nazir P.; Zukotynski, Stefan

    2007-11-01

    Tritiated hydrogenated amorphous silicon (a-Si:H:T) thin films were deposited on crystalline silicon and high resistivity glass substrates. The time evolution of the density of defect states in these films was studied using the constant photocurrent method (CPM) and isothermal capacitance transient spectroscopy (ICTS). The density of defect states was found to change with time and to recover upon thermal annealing. The ICTS results revealed that, following thermal annealing, in a sample with approximately 1at.% tritium, the concentration of positively charged dangling bonds (D+) decreased by more than an order of magnitude over a period of 300h. The CPM results showed that, over the same period of time, the concentration of negatively charged dangling bonds (D-) increased by over two orders of magnitude. The D+ and D- concentrations followed exponential functions of time, but the rate was different than that of tritium decay. At the same time, the Urbach energy was found to decrease with time to about 1/2 of its postanneal value. The change in the D+ and D- concentrations is primarily the result of capture of the beta particle generated electrons in dangling bonds and weak bonds, with steady state achieved through the development of a balance between carrier generation and carrier capture processes. The role of excess carriers was confirmed by CPM experiments under electrical bias.

  1. Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation

    NASA Astrophysics Data System (ADS)

    Sanz, Eduardo

    2009-03-01

    We study the kinetics of the liquid-to-crystal transformation and of gel formation in colloidal suspensions of oppositely charged particles. We analyse, by means of both computer simulations and experiments, the evolution of a fluid quenched to a state point of the phase diagram where the most stable state is either a homogeneous crystalline solid or a solid phase in contact with a dilute gas. On the one hand, at high temperatures and high packing fractions, close to an ordered-solid/disordered-solid coexistence line, we find that the fluid-to-crystal pathway does not follow the minimum free energy route. On the other hand, a quench to a state point far from the ordered-crystal/disordered-crystal coexistence border is followed by a fluid-to-solid transition through the minimum free energy pathway. At low temperatures and packing fractions we observe that the system undergoes a gas-liquid spinodal decomposition that, at some point, arrests giving rise to a gel-like structure. Both our simulations and experiments suggest that increasing the interaction range favors crystallization over vitrification in gel-like structures. [4pt] In collaboration with Chantal Valeriani, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands and SUPA, School of Physics, University of Edinburgh, JCMB King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK; Teun Vissers, Andrea Fortini, Mirjam E. Leunissen, and Alfons van Blaaderen, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University; Daan Frenke, FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands and Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK; and Marjolein Dijkstra, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University.

  2. A Computational Investigation of the Equilibrium Constants for the Fluorescent and Chemiluminescent States of Coelenteramide.

    PubMed

    Min, Chun-Gang; Pinto da Silva, Luís; Esteves da Silva, Joaquim C G; Yang, Xi-Kun; Huang, Shao-Jun; Ren, Ai-Min; Zhu, Yan-Qin

    2017-01-04

    In spite of recent advances in understanding the mechanism of coelenterate bioluminescence, there is no consensus about which coelenteramide specie and/or state are the light emitter. In this study, a systematic investigation of the geometries and spectra of all possible light emitters has been performed at the TD ωB97XD/6-31+G(d) level of theory, including various fluorescent and chemiluminescent states in vacuum, in a hydrophobic environment and in aqueous solution. To deduce the most probable form of the fluorescent and chemiluminescent coelenteramide emitter, the equilibrium constants for the fluorescent and chemiluminescent states connecting the various species have been calculated. ωB97XD gives a qualitatively good description of fluorescent and chemiluminescent structures. Coelenteramide is formed in a "dark" chemiluminescent state and must evolve to a bright fluorescent state. Moreover, the photoacidity of the phenol group is significantly higher in the fluorescent state than in the chemiluminescent state, which allows the formation of phenolate coelenteramide and clarifies its role as the bioluminescent emitter.

  3. Optical state-of-charge monitor for batteries

    SciTech Connect

    Weiss, Jonathan D.

    1999-01-01

    A method and apparatus for determining the instantaneous state-of-charge of a battery in which change in composition with discharge manifests itself as a change in optical absorption. In a lead-acid battery, the sensor comprises a fiber optic system with an absorption cell or, alternatively, an optical fiber woven into an absorbed-glass-mat battery. In a lithium-ion battery, the sensor comprises fiber optics for introducing light into the anode to monitor absorption when lithium ions are introduced.

  4. Equilibrium states and chaos in an oscillating double-well potential

    NASA Astrophysics Data System (ADS)

    Jiang, H.; Susanto, H.; Benson, T. M.; Cliffe, K. A.

    2014-01-01

    We investigate numerically parametrically driven coupled nonlinear Schrödinger equations modeling the dynamics of coupled wave fields in a periodically oscillating double-well potential. The equations describe, among other things, two coupled periodically curved optical waveguides with Kerr nonlinearity or Bose-Einstein condensates in a double-well potential that is shaken horizontally and periodically in time. In particular, we study the persistence of equilibrium states of the undriven system due to the presence of the parametric drive. Using numerical continuations of periodic orbits and calculating the corresponding Floquet multipliers, we find that the drive can (de)stabilize a continuation of an equilibrium state indicated by the change in the (in)stability of the orbit, showing that parametric drives can provide a powerful control to nonlinear (optical- or matter-wave-) field tunneling. We also discuss the appearance of chaotic regions reported in previous studies that is due to destabilization of a periodic orbit. Analytical approximations based on an averaging method are presented. Using perturbation theory, the influence of the drive on the symmetry-breaking bifurcation point is analyzed.

  5. Non-equilibrium Steady-State Behavior in a Scale-Free Quantum Network

    NASA Astrophysics Data System (ADS)

    Zhao, Jianshi; Price, Craig; Liu, Qi; Gemelke, Nathan

    We describe the nonequilibrium dynamics of a cold atomic gas held in a spatially random optical potential and gravity, subject to a controlled amount of dissipation in the form of an extremely slow dark-state laser cooling process. Reaching local kinetic temperatures below the 100nK scale, such systems provide a novel context for observing the non-equilibrium steady-state (NESS) behavior of a disordered quantum system. For sufficiently deep potentials and strong dissipation, this system can be modeled by a self-organized version of directed percolation, and exhibits power-law decay of phase-space density with time due to the presence of absorbing clusters with a wide distribution of entropy and coupling rates. In the absence of dissipation, such a model cannot apply, and we observe the crossover to exponential loss of phase-space density. We provide measurements of the power-law decay constant by observing the non-equilibrium motion of atoms over a ten-minute period, consistent with γ = 0 . 31 +/- 0 . 04 , and extract scaling of the absorbed number with dissipation rate, showing another power-law behavior, with exponent 0 . 5 +/- 0 . 2 over two decades of optical excitation probability.

  6. Identifying interfacial charge transfer states in organic heterostructures (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Arndt, Andreas P.; Gerhard, Marina; Howard, Ian A.; Koch, Martin; Lemmer, Ulrich

    2016-09-01

    Charge transfer (CT) states play evidently an important role at the interface of organic heterostructures but their identification and characterization is often experimentally less obvious and challenging. We studied two exemplary material systems which both represented a benchmark within the research of organic photovoltaics at their time: the homopolymer P3HT blended with PC61BM and the copolymer PTB7 blended with PC71BM. In both heterostructures, we could identify a distinct CT state emission by the use of NIR time-resolved photoluminescence (PL) [1], [2]. The selectivity of this technique enables us to clearly probe the energetics and dynamics of weak emitting interfacial states and therefore to prove differences in the CT state characteristics between the two systems. We went beyond this previous work and investigated the time and temperature dependent emission anisotropy as well as the electric field dependence of the time-resolved PL for both blends and the pristine polymers, respectively. In both cases the CT state emission clearly deviates from the one of the primarily excited singlet excitons: the emission anisotropy reveals an additional relaxation pathway for the exciton which is connected with a change of the transition dipole moment of the emission, and under applied bias different quenching thresholds can give access to varying binding energies of the emissive excitons involved. Finally, we think that our findings demonstrate how interfacial CT state emission can be clearly identified as such and how it can be unambiguously distinguished from singlet exciton emission.

  7. Simplification of reversible Markov chains by removal of states with low equilibrium occupancy.

    PubMed

    Ullah, Ghanim; Bruno, William J; Pearson, John E

    2012-10-21

    We present a practical method for simplifying Markov chains on a potentially large state space when detailed balance holds. A simple and transparent technique is introduced to remove states with low equilibrium occupancy. The resulting system has fewer parameters. The resulting effective rates between the remaining nodes give dynamics identical to the original system's except on very fast timescales. This procedure amounts to using separation of timescales to neglect small capacitance nodes in a network of resistors and capacitors. We illustrate the technique by simplifying various reaction networks, including transforming an acyclic four-node network to a three-node cyclic network. For a reaction step in which a ligand binds, the law of mass action implies a forward rate proportional to ligand concentration. The effective rates in the simplified network are found to be rational functions of ligand concentration.

  8. Mass conserved elementary kinetics is sufficient for the existence of a non-equilibrium steady state concentration.

    PubMed

    Fleming, R M T; Thiele, I

    2012-12-07

    Living systems are forced away from thermodynamic equilibrium by exchange of mass and energy with their environment. In order to model a biochemical reaction network in a non-equilibrium state one requires a mathematical formulation to mimic this forcing. We provide a general formulation to force an arbitrary large kinetic model in a manner that is still consistent with the existence of a non-equilibrium steady state. We can guarantee the existence of a non-equilibrium steady state assuming only two conditions; that every reaction is mass balanced and that continuous kinetic reaction rate laws never lead to a negative molecule concentration. These conditions can be verified in polynomial time and are flexible enough to permit one to force a system away from equilibrium. With expository biochemical examples we show how reversible, mass balanced perpetual reaction(s), with thermodynamically infeasible kinetic parameters, can be used to perpetually force various kinetic models in a manner consistent with the existence of a steady state. Easily testable existence conditions are foundational for efforts to reliably compute non-equilibrium steady states in genome-scale biochemical kinetic models.

  9. Observations of Nighttime HONO over Snow in a Polluted Urban Area: Evidence of an Equilibrium State?

    NASA Astrophysics Data System (ADS)

    Wojtal, P. R.; McLaren, R.

    2012-12-01

    Nitrous acid (HONO) is an important radical precursor in the troposphere. Recent literature consensus suggests that the dark formation of HONO is through the heterogeneous hydrolysis of NO2 on surfaces largely dominated by hydrolysis on ground surfaces and a smaller contribution from aerosol surfaces. Frequently at night, a steady state of HONO is observed (dHONO/dt ~ 0), which has been ascribed to a balance between heterogeneous formation and dry deposition, both at the surface. The fate of the surface deposited HONO remains an open question; with the possibilities including the accumulation of surface reservoirs of nitrite at night and/or a full dynamic equilibrium that partitions HONO between the atmosphere and the surface. Surface reservoirs of nitrite accumulated at night could potentially act as a source of daytime HONO the next day with several release mechanisms possible. In an effort to shed light on these processes, we made daily measurements of HONO by differential optical absorption spectroscopy at York University, Toronto for a 1-year period, including periods of snow accumulation at the surface. Our hypothesis is that during periods of snow coverage, the urban area behaves as a truly aqueous environment, similar to a body of water. Of interest is the frequently observed phenomena of a fast approach to a steady state at sunset with rates of increase of d[HONO]/dt = 2.0 ppb/hr, and long periods in which the mixing ratio of HONO is constant at a median level of ~ 1.1 ppb. We discuss these observations in the context of the steady state being better described as a dynamic equilibrium state.

  10. Charge States of Krypton and Xenon in the Solar Wind

    NASA Astrophysics Data System (ADS)

    Bochsler, Peter; Fludra, Andrzej; Giunta, Alessandra

    2017-09-01

    We calculate charge state distributions of Kr and Xe in a model for two different types of solar wind using the effective ionization and recombination rates provided from the OPEN_ADAS data base. The charge states of heavy elements in the solar wind are essential for estimating the efficiency of Coulomb drag in the inner corona. We find that xenon ions experience particularly low Coulomb drag from protons in the inner corona, comparable to the notoriously weak drag of protons on helium ions. It has been found long ago that helium in the solar wind can be strongly depleted near interplanetary current sheets, whereas coronal mass ejecta are sometimes strongly enriched in helium. We argue that if the extraordinary variability of the helium abundance in the solar wind is due to inefficient Coulomb drag, the xenon abundance must vary strongly. In fact, a secular decrease of the solar wind xenon abundance relative to the other heavier noble gases (Ne, Ar, Kr) has been postulated based on a comparison of noble gases in recently irradiated and ancient samples of ilmenite in the lunar regolith. We conclude that decreasing solar activity and decreasing frequency of coronal mass ejections over the solar lifetime might be responsible for a secularly decreasing abundance of xenon in the solar wind.

  11. Support vector based battery state of charge estimator

    NASA Astrophysics Data System (ADS)

    Hansen, Terry; Wang, Chia-Jiu

    This paper investigates the use of a support vector machine (SVM) to estimate the state-of-charge (SOC) of a large-scale lithium-ion-polymer (LiP) battery pack. The SOC of a battery cannot be measured directly and must be estimated from measurable battery parameters such as current and voltage. The coulomb counting SOC estimator has been used in many applications but it has many drawbacks [S. Piller, M. Perrin, Methods for state-of-charge determination and their application, J. Power Sources 96 (2001) 113-120]. The proposed SVM based solution not only removes the drawbacks of the coulomb counting SOC estimator but also produces accurate SOC estimates, using industry standard US06 [V.H. Johnson, A.A. Pesaran, T. Sack, Temperature-dependent battery models for high-power lithium-ion batteries, in: Presented at the 17th Annual Electric Vehicle Symposium Montreal, Canada, October 15-18, 2000. The paper is downloadable at website http://www.nrel.gov/docs/fy01osti/28716.pdf] aggressive driving cycle test procedures. The proposed SOC estimator extracts support vectors from a battery operation history then uses only these support vectors to estimate SOC, resulting in minimal computation load and suitable for real-time embedded system applications.

  12. Determination of Thermal State of Charge in Solar Heat Receivers

    NASA Technical Reports Server (NTRS)

    Glakpe, E. K.; Cannon, J. N.; Hall, C. A., III; Grimmett, I. W.

    1996-01-01

    The research project at Howard University seeks to develop analytical and numerical capabilities to study heat transfer and fluid flow characteristics, and the prediction of the performance of solar heat receivers for space applications. Specifically, the study seeks to elucidate the effects of internal and external thermal radiation, geometrical and applicable dimensionless parameters on the overall heat transfer in space solar heat receivers. Over the last year, a procedure for the characterization of the state-of-charge (SOC) in solar heat receivers for space applications has been developed. By identifying the various factors that affect the SOC, a dimensional analysis is performed resulting in a number of dimensionless groups of parameters. Although not accomplished during the first phase of the research, data generated from a thermal simulation program can be used to determine values of the dimensionless parameters and the state-of-charge and thereby obtain a correlation for the SOC. The simulation program selected for the purpose is HOTTube, a thermal numerical computer code based on a transient time-explicit, axisymmetric model of the total solar heat receiver. Simulation results obtained with the computer program are presented the minimum and maximum insolation orbits. In the absence of any validation of the code with experimental data, results from HOTTube appear reasonable qualitatively in representing the physical situations modeled.

  13. The charge state of iron implanted into sapphire

    SciTech Connect

    McHargue, C.J.; Sklad, P.S.; White, C.W.; Farlow, G.C.; Perez, A.; Kornilios, N.; Marest, G.

    1987-08-01

    Several techniques (RBS, TEM, CEMS) have been used to characterize sapphire single crystals implanted with iron at room temperature to fluences of 10/sup 16/ to 10/sup 17/ ions cm/sup -2/. At low fluences the as-implanted iron is found mainly in the ferrous state. As the fluence is increased, Fe/sup 3 +/ and metallic iron clusters became dominant. There is a strong correlation between the probability of finding specific configurations of iron ions within four cation coordination shells and the relative amounts of each charge state observed. The superparamagnetic behavior of the clusters suggest that they are of the order of 2 nm in size but the large amount of irradiation-induced damage and residual stress has prevented their imaging by TEM. 13 refs., 7 figs.

  14. The possibility of steady state nonionization equilibrium conditions in soft X-ray flare plasmas

    NASA Technical Reports Server (NTRS)

    Doschek, G. A.

    1984-01-01

    The possibility of the existence in soft X-ray flare plasmas of conditions that result in a steady state departure of ion abundances from ionization equilibrium values is considered. The observed flare plasma is assumed to be a result of many small 'elementary bursts' that occur on time scales comparable to the ionization and recombination times of highly ionized atoms of iron and calcium. Specific models are adopted, the time-dependent equations for ion abundances are solved numerically, and X-ray line intensities and line ratios are computed and averaged over the effective time of a single burst. The computed results are compared to observed variations for a number of different line ratios. Although the behavior of certain line ratios can be explained in the context of the burst models considered in this paper, the behavior of the set of all the available line ratios cannot be explained in this manner. The observed departures of line ratios from equilibrium values that can be explained in terms of a burst scenario can also be accounted for by uncertainties in the atomic physics.

  15. Numerical study of the steady state fluctuation relations far from equilibrium

    NASA Astrophysics Data System (ADS)

    Williams, Stephen R.; Searles, Debra J.; Evans, Denis J.

    2006-05-01

    A thermostatted dynamical model with five degrees of freedom is used to test the fluctuation relation of Evans and Searles (Ω-FR) and that of Gallavotti and Cohen (Λ-FR). In the absence of an external driving field, the model generates a time-independent ergodic equilibrium state with two conjugate pairs of Lyapunov exponents. Each conjugate pair sums to zero. The fluctuation relations are tested numerically both near and far from equilibrium. As expected from previous work, near equilibrium the Ω-FR is verified by the simulation data while the Λ-FR is not confirmed by the data. Far from equilibrium where a positive exponent in one of these conjugate pairs becomes negative, we test a conjecture regarding the Λ-FR [Bonetto et al., Physica D 105, 226 (1997); Giuliani et al., J. Stat. Phys. 119, 909 (2005)]. It was conjectured that when the number of nontrivial Lyapunov exponents that are positive becomes less than the number of such negative exponents, then the form of the Λ-FR needs to be corrected. We show that there is no evidence for this conjecture in the empirical data. In fact, when the correction factor differs from unity, the corrected form of Λ-FR is less accurate than the uncorrected Λ-FR. Also as the field increases the uncorrected Λ-FR appears to be satisfied with increasing accuracy. The reason for this observation is likely to be that as the field increases, the argument of the Λ-FR more and more accurately approximates the argument of the Ω-FR. Since the Ω-FR works for arbitrary field strengths, the uncorrected Λ-FR appears to become ever more accurate as the field increases. The final piece of evidence against the conjecture is that when the smallest positive exponent changes sign, the conjecture predicts a discontinuous change in the "correction factor" for Λ-FR. We see no evidence for a discontinuity at this field strength.

  16. Numerical study of the steady state fluctuation relations far from equilibrium.

    PubMed

    Williams, Stephen R; Searles, Debra J; Evans, Denis J

    2006-05-21

    A thermostatted dynamical model with five degrees of freedom is used to test the fluctuation relation of Evans and Searles (Omega-FR) and that of Gallavotti and Cohen (Lambda-FR). In the absence of an external driving field, the model generates a time-independent ergodic equilibrium state with two conjugate pairs of Lyapunov exponents. Each conjugate pair sums to zero. The fluctuation relations are tested numerically both near and far from equilibrium. As expected from previous work, near equilibrium the Omega-FR is verified by the simulation data while the Lambda-FR is not confirmed by the data. Far from equilibrium where a positive exponent in one of these conjugate pairs becomes negative, we test a conjecture regarding the Lambda-FR [Bonetto et al., Physica D 105, 226 (1997); Giuliani et al., J. Stat. Phys. 119, 909 (2005)]. It was conjectured that when the number of nontrivial Lyapunov exponents that are positive becomes less than the number of such negative exponents, then the form of the Lambda-FR needs to be corrected. We show that there is no evidence for this conjecture in the empirical data. In fact, when the correction factor differs from unity, the corrected form of Lambda-FR is less accurate than the uncorrected Lambda-FR. Also as the field increases the uncorrected Lambda-FR appears to be satisfied with increasing accuracy. The reason for this observation is likely to be that as the field increases, the argument of the Lambda-FR more and more accurately approximates the argument of the Omega-FR. Since the Omega-FR works for arbitrary field strengths, the uncorrected Lambda-FR appears to become ever more accurate as the field increases. The final piece of evidence against the conjecture is that when the smallest positive exponent changes sign, the conjecture predicts a discontinuous change in the "correction factor" for Lambda-FR. We see no evidence for a discontinuity at this field strength.

  17. The effect of organic modifiers on electrospray ionization charge-state distribution and desorption efficiency for oligonucleotides.

    PubMed

    Chen, Buyun; Mason, Sadie F; Bartlett, Michael G

    2013-02-01

    The chemical composition of the solution has a critical impact on the electrospray desorption efficiency of oligonucleotides. Several physiochemical properties of various organic modifiers were investigated with respect to their role in the desorption process of oligonucleotides. The Henry's Law Constant, which reflects the volatility of alkylamines, was found to have a prominent effect on both the electrospray charge state distribution and desorption efficiency of oligonucleotides. Alkylamines with higher k(H,cc)(aq/gas) values such as hexylamine, piperidine, and imidazole reduced the charge state distribution by forming complexes with the oligonucleotide and dissociating from it in the gas phase, while alkylamines with extremely low k(H,cc)(aq/gas) values reduced the electrospray charge state distribution by facilitating ion emission at an earlier stage of the electrospray desorption process. Ion-pairing agents with moderate k(H,cc)(aq/gas) values do not alter the electrospray charge state distribution of oligonucleotides and their ability to enhance oligonucleotide ionization followed the order of decreasing k(H,cc)(aq/gas) values. The Henry's Law Constant also correlated to the impact of the acidic modifiers on oligonucleotide ionization efficiency. Ionization enhancement effects were observed with hexafluoroisopropanol, and this effect was attributed to its low k(H,cc)(aq/gas) and moderate acidity. The comprehensive effects of both alkylamine and hexafluoroisoproapnol on the electrospray ionization desorption of oligonucleotides were also evaluated, and acid-base equilibrium was found to play a critical role in determining these effects.

  18. The Charge State of Polycyclic Aromatic Hydrocarbons Across Reflection Nebulae: PAH Charge Balance and Calibration

    NASA Astrophysics Data System (ADS)

    Boersma, C.; Bregman, J.; Allamandola, L. J.

    2016-11-01

    Low-resolution Spitzer spectral map data (>1700 spectra) of ten reflection nebulae (RNe) fields are analyzed using the data and tools available through the NASA Ames PAH IR Spectroscopic Database. The PAH emission is broken down into PAH charge state using a database fitting approach. Here, the physics of the PAH emission process is taken into account and uses target appropriate parameters, e.g., a stellar radiation model for the exciting star. The breakdown results are combined with results derived using the traditional PAH band strength approach, which interprets particular PAH band strength ratios as proxies for the PAH charge state, e.g., the 6.2/11.2 μm PAH band strength ratio. These are successfully calibrated against their database equivalent; the PAH ionized fraction (f i ). The PAH ionized fraction is converted into the PAH ionization parameter, which relates the PAH ionized fraction to the strength of the radiation field, gas temperature and electron density. The behavior of the 12.7 μm PAH band is evaluated as a tracer for PAH ionization and erosion. The plot of the 8.6 versus 11.2 μm PAH band strength for the northwest photo-dominated region (PDR) in NGC 7023 is shown to be a robust diagnostic template for the PAH ionized fraction. Remarkably, most of the other RNe fall within the limits set by NGC 7023. Finally, PAH spectroscopic templates are constructed and verified as principal components. Template spectra derived from NGC 7023 and NGC 2023 compare extremely well with each other, with those derived for NGC 7023 successfully reproducing the PAH emission observed from NGC 2023.

  19. The formation of equilibrium space-charge zones at grain boundaries in the perovskite oxide SrTiO3.

    PubMed

    De Souza, Roger A

    2009-11-21

    The thermodynamics of space-charge formation at grain boundaries in acceptor-doped SrTiO(3) is examined. Thermodynamic models of varying complexity are developed, which predict the space-charge potential as a function of thermodynamic variables, such as dopant concentration, temperature and oxygen partial pressure. Based on the results, limits to the space-charge potential that can arise at a grain boundary and strategies for tuning the space-charge potential are discussed. With literature equations linking the space-charge potential to electrical properties, one specific thermodynamic model is subsequently applied to electrical impedance data reported in the literature for tilt bicrystal samples of Fe-doped SrTiO(3). The thermodynamic driving energies for space-charge formation obtained from the analysis are examined as a function of tilt misorientation angle, in order to explore the relationship between driving energy and interface atomistic structure. In addition, the capabilities and deficiencies of the entire approach (from driving energies via space-charge potentials to electrical properties), with regard to predicting experimental behaviour, are demonstrated.

  20. Observation of spin-charge separation and boundary bound states via the local density of states

    NASA Astrophysics Data System (ADS)

    Schoenauer, Benedikt; Schmitteckert, Peter; Schuricht, Dirk

    2017-05-01

    We numerically calculate the local density of states (LDOS) of a one-dimensional Mott insulator with open boundaries, which is modelled microscopically by a (extended) Hubbard chain at half filling. In the Fourier transform of the LDOS we identify several dispersing features corresponding to propagating charge and spin degrees of freedom, thus providing a visualization of the spin-charge separation in the system. We also consider the effect of an additional boundary potential, which, if sufficiently strong, leads to the formation of a boundary bound state which is clearly visible in the LDOS as a nondispersing feature inside the Mott gap.

  1. Charge-state-dependent energy loss of slow ions. I. Experimental results on the transmission of highly charged ions

    NASA Astrophysics Data System (ADS)

    Wilhelm, Richard A.; Gruber, Elisabeth; Smejkal, Valerie; Facsko, Stefan; Aumayr, Friedrich

    2016-05-01

    We report on energy loss measurements of slow (v ≪v0 ), highly charged (Q >10 ) ions upon transmission through a 1-nm-thick carbon nanomembrane. We emphasize here the scaling of the energy loss with the velocity and charge exchange or loss. We show that a weak linear velocity dependence exists, whereas charge exchange dominates the kinetic energy loss, especially in the case of a large charge capture. A universal scaling of the energy loss with the charge exchange and velocity is found and discussed in this paper. A model for charge-state-dependent energy loss for slow ions is presented in paper II in this series [R. A. Wilhelm and W. Möller, Phys. Rev. A 93, 052709 (2016), 10.1103/PhysRevA.93.052709].

  2. Measurements of charge state distributions of 0.74 and 1.4 MeV /u heavy ions passing through dilute gases

    NASA Astrophysics Data System (ADS)

    Scharrer, P.; Düllmann, Ch. E.; Barth, W.; Khuyagbaatar, J.; Yakushev, A.; Bevcic, M.; Gerhard, P.; Groening, L.; Horn, K. P.; Jäger, E.; Krier, J.; Vormann, H.

    2017-04-01

    In many modern heavy-ion accelerator facilities, gas strippers are used to increase the projectile charge state for improving the acceleration efficiency of ion beams to higher energies. For this application, the knowledge on the behavior of charge state distributions of heavy-ions after passing through dilute gases is of special interest. Charge state distributions of uranium (238U), bismuth (209Bi), titanium (50Ti), and argon (40Ar) ion beams with energies of 0.74 MeV /u and 1.4 MeV /u after passing through hydrogen (H2 ), helium (He), carbon dioxide (CO2 ), nitrogen (N2 ), oxygen (O2 ), neon (Ne), and argon (Ar) gases were measured. Gas stripper target thicknesses up to 100 μ g /cm2 were applied. The observed behavior of the charge state distributions, including their width and mean charge state, are discussed. The measurements show the highest equilibrium charge state at 1.4 MeV /u for 238U on H2 gas of 29.2 ±1.2 . Narrow charge state distributions are observed for 238U and 209Bi on H2 and He gas, which are highly beneficial, e.g., for the production of beams of high intensities in accelerators.

  3. Indicial response approach derived from Navier-Stokes equations. Part 1: Time-invariant equilibrium state

    NASA Technical Reports Server (NTRS)

    Truong, K. V.; Tobak, M.

    1990-01-01

    The indicial response approach is recast in a form appropriate to the study of vortex induced oscillations phenomena. An appropriate form is demonstrated for the indicial response of the velocity field which may be derived directly from the Navier-Stokes equations. On the basis of the Navier-Stokes equations, it is demonstrated how a form of the velocity response to an arbitrary motion may be determined. To establish its connection with the previous work, the new approach is applied first to the simple situation wherein the indicial response has a time invariant equilibrium state. Results for the aerodynamic response to an arbitrary motion are shown to confirm to the form obtained previously.

  4. Equilibrium and stationary nonequilibrium states in a chain of colliding harmonic oscillators

    PubMed

    Sano

    2000-02-01

    Equilibrium and nonequilibrium properties of a chain of colliding harmonic oscillators (ding-dong model) are investigated. Our chain is modeled as harmonically bounded particles that can only interact with neighboring particles by hard-core interaction. Between the collisions, particles are just independent harmonic oscillators. We are especially interested in the stationary nonequilibrium state of the ding-dong model coupled with two stochastic heat reservoirs (not thermostated) at the ends, whose temperature is different. We check the Gallavotti-Cohen fluctuation theorem [G. Gallavoti and E. G. D. Cohen, Phys. Rev. Lett. 74, 2694 (1995)] and also the Evans-Searles identity [D. Evans and D. Searles, Phys. Rev. E. 50, 1994 (1994)] numerically. It is verified that the former theorem is satisfied for this system, although the system is not a thermostated system.

  5. Molecular Bound States of Supercritical Charged Impurities on Graphene

    NASA Astrophysics Data System (ADS)

    Velizhanin, Kirill; Adamska, Lyudmyla; Solenov, Dmitry

    2015-03-01

    Functionalization of graphene by chemical groups/atoms allows one to tune its electronic, chemical and mechanical properties. For example, metallic adatoms (e.g., Li, Ca, Y) can be important in applications ranging from hydrogen storage to superconductivity. Such adatoms bind ionically to graphene and the resulting positive ions move along graphene relatively freely, so understanding the energetics of their interaction with graphene and between each other becomes critical for assessing stability of resulting materials in practical applications. It has recently been demonstrated that ions with charge greater than Z ~ 1 induce a very peculiar non-linear electronic polarization of graphene, which is reminiscent to the Dirac vacuum reconstruction around superheavy nuclei. In our work we demonstrate that such non-linear polarization qualitatively changes not only graphene electronic structure but also the energetics of the effective graphene-mediated interaction between such ions. In my talk, I will discuss the properties of such effective interaction and its dependence on various parameters of the system. In particular, I will report on our finding that molecular bound states of supercritically charged ions can be formed on graphene at certain conditions. This work was performed under the NNSA of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396.

  6. Charge states of Ca atoms in {beta}-dicalcium silicate

    SciTech Connect

    Mori, Kazuhiro . E-mail: kmori@rri.kyoto-u.ac.jp; Kiyanagi, Ryoji; Yonemura, Masao; Iwase, Kenji; Sato, Takashi; Itoh, Keiji; Sugiyama, Masaaki; Kamiyama, Takashi; Fukunaga, Toshiharu

    2006-11-15

    In order to study the crystal structure of {beta}-bar Ca{sub 2}SiO{sub 4}, time-of-flight neutron powder diffraction experiments were carried out at temperatures between room temperature (RT) and 600 deg. C. Rietveld refinement at RT has shown that {beta}-bar Ca{sub 2}SiO{sub 4} is monoclinic based on P2{sub 1}/n symmetry and two different types of Ca sites, Ca(1) and Ca(2). All interatomic distances within 3A were calculated, with the valences of Ca(1) with seven Ca-O bonds and Ca(2) with eight were estimated to be 1.87+ and 2+ by the Zachariasen-Brown-Altermatt formula (bond valence sum). Applying charge neutrality the two charge states of Ca in {beta}-bar Ca{sub 2}SiO{sub 4} are [Ca(1)SiO{sub 4}]{sup 2-} and Ca(2){sup 2+}, respectively. Furthermore, the [Ca(1)SiO{sub 4}]{sup 2-} unit has the shortest Ca-O distance, and its length kept constant at 2.23A at all temperatures. In the short-range structure analysis at RT, the shortest Ca-O bond was also observed in a radial distribution function. These results imply that the [Ca(1)SiO{sub 4}]{sup 2-} unit has covalency on the shortest Ca-O in addition to Si-O.

  7. Charge states of Ca atoms in β-dicalcium silicate

    NASA Astrophysics Data System (ADS)

    Mori, Kazuhiro; Kiyanagi, Ryoji; Yonemura, Masao; Iwase, Kenji; Sato, Takashi; Itoh, Keiji; Sugiyama, Masaaki; Kamiyama, Takashi; Fukunaga, Toshiharu

    2006-11-01

    In order to study the crystal structure of β-SiO, time-of-flight neutron powder diffraction experiments were carried out at temperatures between room temperature (RT) and 600 °C. Rietveld refinement at RT has shown that β-SiO is monoclinic based on P2 1/ n symmetry and two different types of Ca sites, Ca(1) and Ca(2). All interatomic distances within 3 Å were calculated, with the valences of Ca(1) with seven Ca sbnd O bonds and Ca(2) with eight were estimated to be 1.87+ and 2+ by the Zachariasen-Brown-Altermatt formula (bond valence sum). Applying charge neutrality the two charge states of Ca in β-SiO are [Ca(1)SiO 4] 2- and Ca(2) 2+, respectively. Furthermore, the [Ca(1)SiO 4] 2- unit has the shortest Ca-O distance, and its length kept constant at 2.23 Å at all temperatures. In the short-range structure analysis at RT, the shortest Ca-O bond was also observed in a radial distribution function. These results imply that the [Ca(1)SiO 4] 2- unit has covalency on the shortest Ca-O in addition to Si-O.

  8. Table of experimental nuclear ground state charge radii: An update

    SciTech Connect

    Angeli, I.; Marinova, K.P.

    2013-01-15

    The present table contains experimental root-mean-square (rms) nuclear charge radii R obtained by combined analysis of two types of experimental data: (i) radii changes determined from optical and, to a lesser extent, K{sub α} X-ray isotope shifts and (ii) absolute radii measured by muonic spectra and electronic scattering experiments. The table combines the results of two working groups, using respectively two different methods of evaluation, published in ADNDT earlier. It presents an updated set of rms charge radii for 909 isotopes of 92 elements from {sub 1}H to {sub 96}Cm together, when available, with the radii changes from optical isotope shifts. Compared with the last published tables of R-values from 2004 (799 ground states), many new data are added due to progress recently achieved by laser spectroscopy up to early 2011. The radii changes in isotopic chains for He, Li, Be, Ne, Sc, Mn, Y, Nb, Bi have been first obtained in the last years and several isotopic sequences have been recently extended to regions far off stability, (e.g., Ar, Mo, Sn, Te, Pb, Po)

  9. Relaxation from Steady States Far from Equilibrium and the Persistence of Anomalous Shock Behavior in Weakly Ionized Gases

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert; Auslender, Aaron H.

    1999-01-01

    The decay of anomalous effects on shock waves in weakly ionized gases following plasma generator extinction has been measured in the anticipation that the decay time must correlate well with the relaxation time of the mechanism responsible for the anomalous effects. When the relaxation times cannot be measured directly, they are inferred theoretically, usually assuming that the initial state is nearly in thermal equilibrium. In this paper, it is demonstrated that relaxation from any steady state far from equilibrium, including the state of a weakly ionized gas, can proceed much more slowly than arguments based on relaxation from near equilibrium states might suggest. This result justifies a more careful analysis of the relaxation times in weakly ionized gases and suggests that although the experimental measurements of relaxation times did not lead to an unambiguous conclusion, this approach to understanding the anomalous effects may warrant further investigation.

  10. Equilibrium equation of state of a hard sphere binary mixture at very large densities using replica exchange Monte Carlo simulations.

    PubMed

    Odriozola, Gerardo; Berthier, Ludovic

    2011-02-07

    We use replica exchange Monte Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte Carlo simulations do not easily reach thermal equilibrium. For the moderate system sizes we use (up to N = 100), we find no sign of a pressure discontinuity near the location of dynamic glass singularities extrapolated using either algebraic or simple exponential divergences, suggesting they do not correspond to genuine thermodynamic glass transitions. Several scenarios are proposed for the fate of the fluid state in the thermodynamic limit.

  11. Estimating the state of charge of MH-Ni batteries by measuring their stable internal pressure

    NASA Astrophysics Data System (ADS)

    Zhang, Jian; Shao, Guangjie; Guo, Weiwen; Lou, Yuwan; Xia, Baojia

    2017-03-01

    Nickel metal hydride (MH-Ni) batteries are widely used in hybrid electric vehicles (HEVs). Estimating a battery's state of charge (SOC) remains challenging in practical applications, and it is also the core technology. Because MH-Ni batteries exhibit high rates of self-discharge and have flat and broad charge-discharge voltage plateaus, the estimation of their SOC through their voltage, current, internal resistance, and temperature is not accurate and has a large cumulative error. In this study, a new method for estimating SOC based on battery's stable internal pressure is proposed using the one-to-one correspondence between the hydrogen equilibrium pressure and the reversible hydrogen-storage capacity described by the pressure-concentration-isotherm (P-C-T) curves of hydrogen storage alloys. The actual SOC and the stable internal pressure of the battery have a one-to-one correspondence after the battery was stored at different temperatures and SOCs, and this relationship is maintained after different cycling number and after four years of storage.

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

    PubMed

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

    2014-06-28

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

  13. Low charge state heavy ion production with sub-nanosecond laser.

    PubMed

    Kanesue, T; Kumaki, M; Ikeda, S; Okamura, M

    2016-02-01

    We have investigated laser ablation plasma of various species using nanosecond and sub-nanosecond lasers for both high and low charge state ion productions. We found that with sub-nanosecond laser, the generated plasma has a long tail which has low charge state ions determined by an electrostatic ion analyzer even under the laser irradiation condition for highly charged ion production. This can be caused by insufficient laser absorption in plasma plume. This property might be suitable for low charge state ion production. We used a nanosecond laser and a sub-nanosecond laser for low charge state ion production to investigate the difference of generated plasma using the Zirconium target.

  14. Low charge state heavy ion production with sub-nanosecond laser

    SciTech Connect

    Kanesue, T. Okamura, M.; Kumaki, M.; Ikeda, S.

    2016-02-15

    We have investigated laser ablation plasma of various species using nanosecond and sub-nanosecond lasers for both high and low charge state ion productions. We found that with sub-nanosecond laser, the generated plasma has a long tail which has low charge state ions determined by an electrostatic ion analyzer even under the laser irradiation condition for highly charged ion production. This can be caused by insufficient laser absorption in plasma plume. This property might be suitable for low charge state ion production. We used a nanosecond laser and a sub-nanosecond laser for low charge state ion production to investigate the difference of generated plasma using the Zirconium target.

  15. Charge-recombination processes in organic solar cells: the impact of charge-transfer states (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Coropceanu, Veaceslav

    2016-09-01

    We study the role of electron-vibration coupling, electronic polarization, molecular packing, system size and electron delocalization on the nature of the charge-transfer states in model donor-acceptor systems. The morphologies we consider range from a bilayer with flat interface to a bilayer with rough interface and bulk heterojunctions with coarse and fine intercalated domains of donor and acceptor molecules. The implications of the charge-transfer states, active material morphology, density of states and charge carrier concentration on non-geminate recombination kinetics is investigated by means of a three-dimensional reaction-diffusion lattice model with the charge carrier hopping rate described by the Miller-Abrahams formalism.

  16. Equilibrium Fermi's Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs Classical Marcus Theory.

    PubMed

    Sun, Xiang; Geva, Eitan

    2016-05-19

    In this article, we present a comprehensive comparison between the linearized semiclassical expression for the equilibrium Fermi's golden rule rate constant and the progression of more approximate expressions that lead to the classical Marcus expression. We do so within the context of the canonical Marcus model, where the donor and acceptor potential energy surface are parabolic and identical except for a shift in both the free energies and equilibrium geometries, and within the Condon region. The comparison is performed for two different spectral densities and over a wide range of frictions and temperatures, thereby providing a clear test for the validity, or lack thereof, of the more approximate expressions. We also comment on the computational cost and scaling associated with numerically calculating the linearized semiclassical expression for the rate constant and its dependence on the spectral density, temperature, and friction.

  17. A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes

    NASA Astrophysics Data System (ADS)

    Zhang, Jianguo; Müller-Plathe, Florian; Yahia-Ouahmed, Méziane; Leroy, Frédéric

    2013-10-01

    Two non-equilibrium methods (called bubble method and splitting method, respectively) have been developed and tested to study the steady state evaporation of a droplet surrounded by its vapor, where the evaporation continuously occurs at the vapor-liquid interface while the droplet size remains constant. In the bubble method, gas molecules are continuously reinserted into a free volume (represented by a bubble) located at the centre of mass of the droplet to keep the droplet size constant. In the splitting method, a molecule close to the centre of mass of the droplet is split into two: In this way, the droplet size is also maintained during the evaporation. By additional local thermostats confined to the area of insertion, the effect of frequent insertions on properties such as density and temperature can be limited to the immediate insertion area. Perturbations are not observed in other parts of the droplet. In the end, both the bubble method and the splitting method achieve steady-state droplet evaporation. Although these methods have been developed using an isolated droplet, we anticipate that they will find a wide range of applications in the study of the evaporation of isolated films and droplets or thin films on heated substrates or under confinement. They can in principle also be used to study the steady-state of other physical processes, such as the diffusion or permeation of gas molecules or ions in a pressure gradient or a concentration gradient.

  18. Using (18)O/(16)O exchange to probe an equilibrium space-charge layer at the surface of a crystalline oxide: method and application.

    PubMed

    De Souza, Roger A; Martin, Manfred

    2008-05-07

    The use of an (18)O/(16)O exchange experiment as a means for probing surface space-charge layers in oxides is examined theoretically and experimentally. On the basis of a theoretical treatment, isotope penetration profiles are calculated for (18)O/(16)O exchange across a gas-solid interface and subsequent diffusion of the labelled isotope through an equilibrium space-charge layer depleted of mobile oxygen vacancies and into a homogeneous bulk phase. Profiles calculated for a range of conditions all have a characteristic shape: a sharp drop in isotope fraction close to the surface followed by a normal bulk diffusion profile. Experimental (18)O profiles in an exchanged (001) oriented single crystal of Fe-doped SrTiO(3) were measured by time-of-flight secondary ion mass spectrometry (ToF-SIMS). By extracting the space-charge potential from such profiles, we demonstrate that this method allows the spatially resolved characterization of space-charge layers at the surfaces of crystalline oxides under thermodynamically well-defined conditions.

  19. MAPPING THE DISTRIBUTION OF ELECTRON TEMPERATURE AND Fe CHARGE STATES IN THE CORONA WITH TOTAL SOLAR ECLIPSE OBSERVATIONS

    SciTech Connect

    Habbal, S. Rifai; Morgan, H.; Scholl, I.; Druckmueller, M.; Daw, A.; Johnson, J.; Ding, A.; Arndt, M.; Esser, R.; Rusin, V.

    2010-01-10

    The inference of electron temperature from the ratio of the intensities of emission lines in the solar corona is valid only when the plasma is collisional. Once collisionless, thermodynamic ionization equilibrium no longer holds, and the inference of an electron temperature and its gradient from such measurements is no longer valid. At the heliocentric distance where the transition from a collision-dominated to a collisionless plasma occurs, the charge states of different elements are established, or frozen-in. These are the charge states which are subsequently measured in interplanetary space. We show in this study how the 2006 March 29 and 2008 August 1 eclipse observations of a number of Fe emission lines yield an empirical value for a distance, which we call R{sub t} , where the emission changes from being collisionally to radiatively dominated. R{sub t} ranges from 1.1 to 2.0 R{sub sun}, depending on the charge state and the underlying coronal density structures. Beyond that distance, the intensity of the emission reflects the distribution of the corresponding Fe ion charge states. These observations thus yield the two-dimensional distribution of electron temperature and charge state measurements in the corona for the first time. The presence of the Fe X 637.4 nm and Fe XI 789.2 nm emission in open magnetic field regions below R{sub t} , such as in coronal holes and the boundaries of streamers, and the absence of Fe XIII 1074.7 nm and Fe XIV 530.3 nm emission there indicate that the sources of the solar wind lie in regions where the electron temperature is less than 1.2 x 10{sup 6} K. Beyond R{sub t} , the extent of the Fe X [Fe{sup 9+}] and Fe XI emission [Fe{sup 10+}], in comparison with Fe XIII [Fe{sup 12+}] and Fe XIV [Fe{sup 13+}], matches the dominance of the Fe{sup 10+} charge states measured by the Solar Wind Ion Composition Spectrometer, SWICS, on Ulysses, at -43{sup 0} latitude at 4 AU, in March-April 2006, and Fe{sup 9+} and Fe{sup 10+} charge

  20. General theory of Onsager symmetries for perturbations of equilibrium and nonequilibrium steady states

    NASA Astrophysics Data System (ADS)

    Krommes, John A.; Hu, Genze

    1993-11-01

    The theory of Onsager symmetry is reconsidered from the point of view of its application to nonequilibrium, possibly turbulent steady states. A dynamical formalism based on correlation and response functions is used; understanding of its relationship to more conventional approaches based on entropy production enables one to resolve various confusions about the proper use of the theory, even near thermal equilibrium. Previous claims that ``kinematic'' flows must be excluded from considerations of Onsager symmetry are refuted by showing that suitably defined reversible and irreversible parts of the Onsager matrix separately obey the appropriate symmetry; fluctuating hydrodynamics serves as an example. It is shown that Onsager symmetries are preserved under arbitrary covariant changes of variables; the Weinhold metric is used as a fundamental tensor. Covariance is used to render moot the controversy over the proper choice of fluxes and forces in neoclassical plasma transport theory. The fundamental distinction between the fully contravariant Onsager matrix Lij and its mixed representation Lij is emphasized and used to explain why some previous workers have failed to find Onsager symmetry around turbulent steady states. The generalized Onsager theorem of Dufty and Rubí [Phys. Rev. A 36, 222 (1987)] is reviewed. An explicitly soluble Langevin problem is shown to violate Onsager's original symmetry but to obey the generalized theorem. The physical content of the generalized Onsager symmetry is discussed from the point of view of Nosé-Hoover dynamics. A set of extended Graham-Haken potential conditions are derived for Fokker-Planck models and shown to be consistent with the generalized Onsager relations. Finally, for quite general, possibly turbulent steady states it is argued that realizable Markovian statistical closures with underlying Langevin representations must also obey the generalized theorem. In the special case in which all state variables have even parity

  1. Modeling the detector of charge states of relativistic multicharged ions

    NASA Astrophysics Data System (ADS)

    Malyshevsky, V. S.; Fomin, G. V.; Ivanova, I. A.

    2017-01-01

    A way to identify charge distributions of relativistic multicharged ions by recording the angular distribution of the Cherenkov radiation of ions is analyzed; preliminarily, ions with different charges are separated by ion velocities in an external target with a large charge number. As a result, when an ion beam enters the Cherenkov radiator, different charges radiate at different angles to the direction of the ion motion and the radiation intensity is proportional to the fraction of ions with a given charge in the beam.

  2. Stability of charged strange quark stars

    SciTech Connect

    Arbañil, José D. V.; Malheiro, Manuel

    2015-12-17

    We investigate the hydrostatic equilibrium and the stability of charged stars made of a charged perfect fluid. The matter contained in the star follows the MIT bag model equation of state and the charge distribution to a power-law of the radial coordinate. The hydrostatic equilibrium and the stability of charged strange stars are analyzed using the Tolman-Oppenheimer-Volkoff equation and the Chandrasekhar’s equation pulsation, respectively. These two equation are modified from their original form to the inclusion of the electric charge. We found that the stability of the star decreases with the increment of the central energy density and with the increment of the amount of charge.

  3. Nickel-hydrogen battery state of charge during low rate trickle charging

    NASA Technical Reports Server (NTRS)

    Lurie, C.; Foroozan, S.; Brewer, J.; Jackson, L.

    1995-01-01

    Battery temperature increase, due to low rate trickle charging, has been determined experimentally, using a six cell battery module in a test setup simulating the anticipated AXAF-1 prelaunch environment. Test results indicate trickle charge rates less than or equal to the self discharge rate do not increase dissipation beyond that due to the self discharge. Significant trickle charge rates (approximately C/500) result in battery temperatures only a few degrees (F) higher than those observed during periods of open circuit stand.

  4. Battery state-of-charge estimation using approximate least squares

    NASA Astrophysics Data System (ADS)

    Unterrieder, C.; Zhang, C.; Lunglmayr, M.; Priewasser, R.; Marsili, S.; Huemer, M.

    2015-03-01

    In recent years, much effort has been spent to extend the runtime of battery-powered electronic applications. In order to improve the utilization of the available cell capacity, high precision estimation approaches for battery-specific parameters are needed. In this work, an approximate least squares estimation scheme is proposed for the estimation of the battery state-of-charge (SoC). The SoC is determined based on the prediction of the battery's electromotive force. The proposed approach allows for an improved re-initialization of the Coulomb counting (CC) based SoC estimation method. Experimental results for an implementation of the estimation scheme on a fuel gauge system on chip are illustrated. Implementation details and design guidelines are presented. The performance of the presented concept is evaluated for realistic operating conditions (temperature effects, aging, standby current, etc.). For the considered test case of a GSM/UMTS load current pattern of a mobile phone, the proposed method is able to re-initialize the CC-method with a high accuracy, while state-of-the-art methods fail to perform a re-initialization.

  5. Diagnostics of many-particle electronic states: non-stationary currents and residual charge dynamics

    NASA Astrophysics Data System (ADS)

    Maslova, N. S.; Mantsevich, V. N.; Arseyev, P. I.

    2017-01-01

    We propose the method for identifying many particle electronic states in the system of coupled quantum dots (impurities) with Coulomb correlations. We demonstrate that different electronic states can be distinguished by the complex analysis of localized charge dynamics and non-stationary characteristics. We show that localized charge time evolution strongly depends on the properties of initial state and analyze different time scales in charge kinetics for initially prepared singlet and triplet states. We reveal the conditions for existence of charge trapping effects governed by the selection rules for electron transitions between the states with different occupation numbers.

  6. Diagnostics of many-particle electronic states: Non-stationary currents and residual charge dynamics

    NASA Astrophysics Data System (ADS)

    Maslova, N. S.; Mantsevich, V. N.; Arseyev, P. I.

    2017-01-01

    We propose the method for identifying many particle electronic states in the system of coupled quantum dots (impurities) with Coulomb correlations. We demonstrate that different electronic states can be distinguished by the complex analysis of localized charge dynamics and non-stationary characteristics. We show that localized charge time evolution strongly depends on the properties of initial state and analyze different time scales in charge kinetics for initially prepared singlet and triplet states. We reveal the conditions for existence of charge trapping effects governed by the selection rules for electron transitions between the states with different occupation numbers.

  7. Evidence for out-of-equilibrium states in warm dense matter probed by x-ray Thomson scattering.

    PubMed

    Clérouin, Jean; Robert, Grégory; Arnault, Philippe; Ticknor, Christopher; Kress, Joel D; Collins, Lee A

    2015-01-01

    A recent and unexpected discrepancy between ab initio simulations and the interpretation of a laser shock experiment on aluminum, probed by x-ray Thomson scattering (XRTS), is addressed. The ion-ion structure factor deduced from the XRTS elastic peak (ion feature) is only compatible with a strongly coupled out-of-equilibrium state. Orbital free molecular dynamics simulations with ions colder than the electrons are employed to interpret the experiment. The relevance of decoupled temperatures for ions and electrons is discussed. The possibility that it mimics a transient, or metastable, out-of-equilibrium state after melting is also suggested.

  8. Numerical Analysis on Non-Equilibrium Mechanism of Laser-Supported Detonation Wave Using Multiply-Charged Ionization

    NASA Astrophysics Data System (ADS)

    Shiraishi, Hiroyuki

    2006-05-01

    Laser-Supported Detonation (LSD), one type of Laser-Supported Plasma (LSP), is considered as the most important phenomena because it can generate high pressure and high temperature for laser absorption. In this study, I have numerically simulated the 1-D LSD waves propagating through a helium gas, in which Multiply-charged ionization model is considered for describing an accurate ionization process.

  9. Numerical Analysis on Non-Equilibrium Mechanism of Laser-Supported Detonation Wave Using Multiply-Charged Ionization

    SciTech Connect

    Shiraishi, Hiroyuki

    2006-05-02

    Laser-Supported Detonation (LSD), one type of Laser-Supported Plasma (LSP), is considered as the most important phenomena because it can generate high pressure and high temperature for laser absorption. In this study, I have numerically simulated the 1-D LSD waves propagating through a helium gas, in which Multiply-charged ionization model is considered for describing an accurate ionization process.

  10. Exterior integrability: Yang-Baxter form of non-equilibrium steady-state density operator

    NASA Astrophysics Data System (ADS)

    Prosen, Tomaž; Ilievski, Enej; Popkov, Vladislav

    2013-07-01

    A new type of quantum transfer matrix, arising as a Cholesky factor for the steady-state density matrix of a dissipative Markovian process associated with the boundary-driven Lindblad equation for the isotropic spin-1/2 Heisenberg (XXX) chain, is presented. The transfer matrix forms a commuting family of non-Hermitian operators depending on the spectral parameter, which is essentially the strength of dissipative coupling at the boundaries. The intertwining of the corresponding Lax and monodromy matrices is performed by an infinitely dimensional Yang-Baxter R-matrix, which we construct explicitly and is essentially different from the standard 4 × 4 XXX R-matrix. We also discuss a possibility to construct Bethe ansatz for the spectrum and eigenstates of the non-equilibrium steady-state density operator. Furthermore, we indicate the existence of a deformed R-matrix in the infinite dimensional auxiliary space for the anisotropic XXZ spin-1/2 chain, which in general provides a sequence of new, possibly quasi-local, conserved quantities of the bulk XXZ dynamics.

  11. The crossover between organized and disorganized states in some non-equilibrium systems

    NASA Astrophysics Data System (ADS)

    González, Diego Luis; Téllez, Gabriel

    2009-05-01

    We study numerically the crossover between organized and disorganized states of three non-equilibrium systems: the Poisson/coalesce random walk (PCRW), a one-dimensional spin system and a quasi one-dimensional lattice gas. In all cases, we describe this crossover in terms of the average spacing between particles/domain borders langS(t)rang and the spacing distribution functions p(n)(s). The nature of the crossover is not the same for all systems; however, we found that for all systems the nearest neighbor distribution p(0)(s) is well fitted by the Berry-Robnik model. The destruction of the level repulsion in the crossover between organized and disorganized states is present in all systems. Additionally, we found that the correlations between domains in the gas and spin systems are not strong and can be neglected in a first approximation, but for the PCRW the correlations between particles must be taken into account. To find p(n)(s) with n > 1, we propose two different analytical models based on the Berry-Robnik model. Our models give us a good approximation for the statistical behavior of these systems at their crossover and allow us to quantify the degree of order/disorder of the system.

  12. Scaling of the equilibrium magnetization in the mixed state of type-II superconductors

    NASA Astrophysics Data System (ADS)

    Landau, I. L.; Ott, H. R.

    2005-04-01

    We discuss the analysis of mixed-state magnetization data of type-II superconductors using a recently developed scaling procedure. It is based on the fact that, if the Ginzburg-Landau parameter κ does not depend on temperature, the magnetic susceptibility χ(H,T) is a universal function of H/Hc2(T), leading to a simple relation between magnetizations at different temperatures. Although this scaling procedure does not provide absolute values of the upper critical field Hc2(T), its temperature variation can be established rather accurately. This provides an opportunity to validate theoretical models that are usually employed for the evaluation of Hc2(T) from equilibrium magnetization data. In the second part of the paper we apply this scaling procedure for a discussion of the notorious first order phase transition in the mixed state of high-Tc superconductors. Our analysis, based on experimental magnetization data available in the literature, shows that the shift of the magnetization accross the transition may adopt either sign, depending on the particular chosen sample. We argue that this observation is inconsistent with the interpretation that this transition always represents the melting transition of the vortex lattice.

  13. Enhanced magnetic flux density mapping using coherent steady state equilibrium signal in MREIT

    SciTech Connect

    Jeong, Woo Chul; Sajib, Saurav Z. K.; Kim, Hyung Joong; Woo, Eung Je; Lee, Mun Bae; Kwon, Oh In

    2016-03-15

    Measuring the z-component of magnetic flux density B = (B{sub x}, B{sub y}, B{sub z}) induced by transversally injected current, magnetic resonance electrical impedance tomography (MREIT) aims to visualize electrical property (current density and/or conductivity distribution) in a three-dimensional imaging object. For practical implementations of MREIT technique, it is critical to reduce injection of current pulse within safety requirements. With the goal of minimizing the noise level in measured B{sub z} data, we propose a new method to enhance the measure B{sub z} data using steady-state coherent gradient multi-echo (SSC-GME) MR pulse sequence combining with injection current nonlinear encoding (ICNE) method in MREIT, where the ICNE technique injects current during a readout gradient to maximize the signal intensity of phase signal including B{sub z}. The total phase offset in SSC-GME includes additional magnetic flux density due to the injected current, which is different from the phase signal for the conventional spoiled MR pulse sequence. We decompose the magnetization precession phase from the total phase offset including B{sub z} and optimize B{sub z} data using the steady-state equilibrium signal. Results from a real phantom experiment including different kinds of anomalies demonstrated that the proposed method enhanced B{sub z} comparing to a conventional spoiled pulse sequence.

  14. Angular and charge state distributions of highly charged ions scattered during low energy surface-channeling interactions with Au(110)

    SciTech Connect

    Meyer, F.W.; Folkerts, L.; Schippers, S.

    1994-10-01

    The authors have measured scattered projectile angular and charge state distributions for 3.75 keV/amu O{sup q+} (3 {le} q {le} 8) and 1.2 keV/amu Ar{sup 1+} (3 {le} q {le} 14) ions grazingly incident along the [110] and [100] directions of a Au(110) single crystal target. Scattered projectile angular distribution characteristic of surface channeling are observed. For both incident species, the dominant scattered charge fraction is neutral, which varies only by a few percent as a function of incident charge state. Significant O{sup {minus}} formation is observed, which manifests a distinct velocity threshold. For incident Ar projectiles with open L-shells, the positive scattered charge fractions, while always less than about 10%, increase linearly with increasing number of initial L-shell vacancies.

  15. Point charge embedding for ONIOM excited states calculations

    NASA Astrophysics Data System (ADS)

    Biancardi, Alessandro; Barnes, Jeremy; Caricato, Marco

    2016-12-01

    Hybrid quantum mechanical methods can assist in the interpretation and prediction of the electronic spectra of large molecular structures. In this work, we study the performance of the ONIOM (Our own N-layered Integrated molecular Orbital molecular Mechanics) hybrid method for the calculation of transition energies and oscillator strengths by embedding the core region in a field of fixed point charges. These charges introduce polarization effects from the substituent groups to the core region. We test various charge definitions, with particular attention to the issue of overpolarization near the boundary between layers. To minimize this issue, we fit the charges on the electrostatic potential of the entire structure in the presence of the link atoms used to cap dangling bonds. We propose two constrained fitting strategies: one that produces an average set of charges common to both model system calculations, EE(L1), and one that produces two separate sets of embedding charges, EE(L2). The results from our tests show that indeed electronic embedding with constrained-fitted charges tends to improve the performance of ONIOM compared to non-embedded calculations. However, the EE(L2) charges work best for transition energies, and the EE(L1) charges work best for oscillator strengths. This may be an indication that fixed point charges do not have enough flexibility to adapt to each system, and other effects (e.g., polarization of the embedding field) may be necessary.

  16. A second perspective on the Amann-Schmiedl-Seifert criterion for non-equilibrium in a three-state system

    NASA Astrophysics Data System (ADS)

    Jia, Chen; Chen, Yong

    2015-05-01

    In the work of Amann, Schmiedl and Seifert (2010 J. Chem. Phys. 132 041102), the authors derived a sufficient criterion to identify a non-equilibrium steady state (NESS) in a three-state Markov system based on the coarse-grained information of two-state trajectories. In this paper, we present a mathematical derivation and provide a probabilistic interpretation of the Amann-Schmiedl-Seifert (ASS) criterion. Moreover, the ASS criterion is compared with some other criterions for a NESS.

  17. Probing lithium-ion batteries' state-of-charge using ultrasonic transmission - Concept and laboratory testing

    NASA Astrophysics Data System (ADS)

    Gold, Lukas; Bach, Tobias; Virsik, Wolfgang; Schmitt, Angelika; Müller, Jana; Staab, Torsten E. M.; Sextl, Gerhard

    2017-03-01

    For electrically powered applications such as consumer electronics and especially for electric vehicles a precise state-of-charge estimation for their lithium-ion batteries is desired to reduce aging, e.g. avoiding detrimental states-of-charge. Today, this estimation is performed by battery management systems that solely rely on charge bookkeeping and cell voltage measurements. In the present work we introduce a new, physical probe for the state-of-charge based on ultrasonic transmission. Within the simple experimental setup raised cosine pulses are applied to lithium-ion battery pouch cells, whose signals are sensitive to changes in porosity of the graphite anode during charging/dis-charging and, therefore, to the state-of-charge. The underlying physical principle can be related to Biot's theory about propagation of waves in fluid saturated porous media and by including scattering by boundary layers inside the cell.

  18. Reactive and internal contributions to the thermal conductivity of local thermodynamic equilibrium nitrogen plasma: The effect of electronically excited states

    SciTech Connect

    Bruno, D.; Colonna, G.; Laricchiuta, A.; Capitelli, M.

    2012-12-15

    Internal and reactive contributions to the thermal conductivity of a local thermodynamic equilibrium nitrogen plasma have been calculated using the Chapman-Enskog method. Low-lying (LL) electronically excited states (i.e., states with the same principal quantum number of the ground state) and high-lying (HL) ones (i.e., states with principal quantum number n> 2) have been considered. Several models have been developed, the most accurate being a model that treats the LL states as separate species while disregarding the presence of HL states, on account of their enormous transport cross sections.

  19. Universal bounds on charged states in 2d CFT and 3d gravity

    SciTech Connect

    Benjamin, Nathan; Dyer, Ethan; Fitzpatrick, A. Liam; Kachru, Shamit

    2016-08-04

    We derive an explicit bound on the dimension of the lightest charged state in two dimensional conformal field theories with a global abelian symmetry. We find that the bound scales with c and provide examples that parametrically saturate this bound. We also prove that any such theory must contain a state with charge-to-mass ratio above a minimal lower bound. As a result, we comment on the implications for charged states in three dimensional theories of gravity.

  20. Development and Assessment of a Computer-Based Equation of State for Equilibrium Air

    DTIC Science & Technology

    2013-09-01

    Pressure .............. 25 10. High-Density Contribution to the Enthalpy Divided by the Equilibrium Enthalpy ............... 26 11. High-Density...Contribution to the Entropy Divided by the Equilibrium Entropy .................. 27 12. Relative Difference in Calculated Enthalpy for Six Temperatures for...13. Relative Difference in Calculated Enthalpy for Six Temperatures for Lowest Densities ... 33 14. Relative Difference in Calculated Enthalpy for

  1. Thermal State-of-Charge in Solar Heat Receivers

    NASA Technical Reports Server (NTRS)

    Hall, Carsie A., Jr.; Glakpe, Emmanuel K.; Cannon, Joseph N.; Kerslake, Thomas W.

    1998-01-01

    A theoretical framework is developed to determine the so-called thermal state-of-charge (SOC) in solar heat receivers employing encapsulated phase change materials (PCMS) that undergo cyclic melting and freezing. The present problem is relevant to space solar dynamic power systems that would typically operate in low-Earth-orbit (LEO). The solar heat receiver is integrated into a closed-cycle Brayton engine that produces electric power during sunlight and eclipse periods of the orbit cycle. The concepts of available power and virtual source temperature, both on a finite-time basis, are used as the basis for determining the SOC. Analytic expressions for the available power crossing the aperture plane of the receiver, available power stored in the receiver, and available power delivered to the working fluid are derived, all of which are related to the SOC through measurable parameters. Lower and upper bounds on the SOC are proposed in order to delineate absolute limiting cases for a range of input parameters (orbital, geometric, etc.). SOC characterization is also performed in the subcooled, two-phase, and superheat regimes. Finally, a previously-developed physical and numerical model of the solar heat receiver component of NASA Lewis Research Center's Ground Test Demonstration (GTD) system is used in order to predict the SOC as a function of measurable parameters.

  2. Spin-up, adjustment and equilibrium state of the Antarctic Circumpolar Current.

    NASA Astrophysics Data System (ADS)

    Marshall, D. P.; Allison, L. C.; Johnson, H. L.; Munday, D. R.

    2008-12-01

    Results will be presented for the spin-up, adjustment and equilibrium state of the Antarctic Circumpolar Current (ACC), forced by wind stress, buoyancy forcing and diapycnal mixing. First, an analytical model will be presented for the spin-up of an ACC in a reduced-gravity ocean, starting from a shallow pycnocline (consistent with Sandstrom's theorem). The initial spin up is controlled by diapycnal mixing, but the eventual equilibration/adjustment time-scale is controlled by the Gent and McWilliams eddy transfer coefficient. This result has important implications for climate model studies: eddy closures greatly underestimate the sensitivity of the eddy fluxes to subtle changes in the mean strength of the ACC, and the adjustment time- scale is therefore likely to be overestimated. We also find that diapycnal mixing plays an important in setting the mean strength of the ACC, in particular in the limit of strong diapycnal mixing (10-4 m2 s- 1), for precisely the same reasons that diapycnal mixing may play a role in setting the strength of the Atlantic Meridional Overturning Circulation (AMOC). These theoretical predictions are compared with the results of numerical calculations using the MITgcm, in a global configuration with parameterized eddies, and in an idealized basin/reentrant channel configuration with partially resolved eddies. The relation of the adjustment of the ACC to the global pycnocline and the AMOC, and the possibility of exciting seiching modes between the different basins, will also be discussed.

  3. Spin-up, adjustment and equilibrium state of the Antarctic Circumpolar Current

    NASA Astrophysics Data System (ADS)

    Johnson, H. L.; Allison, L. C.; Marshall, D. P.; Munday, D. R.

    2009-04-01

    An analytical model will be presented for the spin-up, adjustment and equilibrium state of the Antarctic Circumpolar Current (ACC) in a reduced-gravity ocean, forced by wind stress, buoyancy forcing and diapycnal mixing. The initial spin-up from a shallow pycnocline (consistent with Sandstrom's theorem) is controlled by diapycnal mixing, but the eventual equilibration/adjustment time-scale is controlled by the Gent and McWilliams eddy transfer coefficient. This has important implications for climate model studies, which greatly underestimate the sensitivity of eddy fluxes to changes in the mean strength of the ACC. We also find that diapycnal mixing plays an important role in setting the mean strength of the ACC, in particular in the limit of strong diapycnal mixing (10-4 m2 s-1). This is for precisely the same reasons that diapycnal mixing may be important in setting the strength of the Atlantic Meridional Overturning Circulation (AMOC). The theoretical predictions are compared with the results of numerical calculations carried out with the MITgcm, in a global configuration with parameterized eddies, and in an idealized basin/re-entrant channel configuration with partially resolved eddies. The relationship between ACC adjustment, the global pycnocline and the AMOC, as well as the possibility of exciting seiching modes between the different basins, will also be discussed.

  4. Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.

    2017-08-01

    The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

  5. Equilibrium Disks, Magnetorotational Instability Mode Excitation, and Steady-state Turbulence in Global Accretion Disk Simulations

    NASA Astrophysics Data System (ADS)

    Parkin, E. R.; Bicknell, G. V.

    2013-02-01

    Global three-dimensional magnetohydrodynamic (MHD) simulations of turbulent accretion disks are presented which start from fully equilibrium initial conditions in which the magnetic forces are accounted for and the induction equation is satisfied. The local linear theory of the magnetorotational instability (MRI) is used as a predictor of the growth of magnetic field perturbations in the global simulations. The linear growth estimates and global simulations diverge when nonlinear motions—perhaps triggered by the onset of turbulence—upset the velocity perturbations used to excite the MRI. The saturated state is found to be independent of the initially excited MRI mode, showing that once the disk has expelled the initially net flux field and settled into quasi-periodic oscillations in the toroidal magnetic flux, the dynamo cycle regulates the global saturation stress level. Furthermore, time-averaged measures of converged turbulence, such as the ratio of magnetic energies, are found to be in agreement with previous works. In particular, the globally averaged stress normalized to the gas pressure \\overline{< α_P> } = 0.034, with notably higher values achieved for simulations with higher azimuthal resolution. Supplementary tests are performed using different numerical algorithms and resolutions. Convergence with resolution during the initial linear MRI growth phase is found for 23-35 cells per scale height (in the vertical direction).

  6. Effect of deep trapping states on space charge suppression in polyethylene/ZnO nanocomposite

    NASA Astrophysics Data System (ADS)

    Tian, Fuqiang; Lei, Qingquan; Wang, Xuan; Wang, Yi

    2011-10-01

    This letter intends to reveal the mechanism of space charge suppression in low density polyethylene (LDPE)/ZnO nanocomposites. Trap level and space charge distributions were obtained from modified isothermal discharge current method and pulsed electro-acoustic (PEA) method, respectively. The results showed that ZnO nanoparticle doping introduced large amounts of deep trapping states, significantly reduced space charge accumulation and conduction current. The results can be explained in terms of deep trapping states resulted from the interface regions and morphology structure changes by nanoparticles doping, which greatly reduced the charge mobility, raised the charge injection potential at the contact and weakened impurity ionization.

  7. Equilibrium phase behavior and maximally random jammed state of truncated tetrahedra.

    PubMed

    Chen, Duyu; Jiao, Yang; Torquato, Salvatore

    2014-07-17

    Numerous recent investigations have been devoted to the determination of the equilibrium phase behavior and packing characteristics of hard nonspherical particles, including ellipsoids, superballs, and polyhedra, to name but just a few shapes. Systems of hard nonspherical particles exhibit a variety of stable phases with different degrees of translational and orientational order, including isotropic liquid, solid crystal, rotator and a variety of liquid crystal phases. In this paper, we employ a Monte Carlo implementation of the adaptive-shrinking-cell (ASC) numerical scheme and free-energy calculations to ascertain with high precision the equilibrium phase behavior of systems of congruent Archimedean truncated tetrahedra over the entire range of possible densities up to the maximal nearly space-filling density. In particular, we find that the system undergoes two first-order phase transitions as the density increases: first a liquid-solid transition and then a solid-solid transition. The isotropic liquid phase coexists with the Conway-Torquato (CT) crystal phase at intermediate densities, verifying the result of a previous qualitative study [ J. Chem. Phys. 2011 , 135 , 151101 ]. The freezing- and melting-point packing fractions for this transition are respectively ϕF = 0.496 ± 0.006 and ϕM = 0.591 ± 0.005. At higher densities, we find that the CT phase undergoes another first-order phase transition to one associated with the densest-known crystal, with coexistence densities in the range ϕ ∈ [0.780 ± 0.002, 0.802 ± 0.003]. We find no evidence for stable rotator (or plastic) or nematic phases. We also generate the maximally random jammed (MRJ) packings of truncated tetrahedra, which may be regarded to be the glassy end state of a rapid compression of the liquid. Specifically, we systematically study the structural characteristics of the MRJ packings, including the centroidal pair correlation function, structure factor and orientational pair correlation

  8. Comparison between natural Rain drop size distributions and corresponding models near equilibrium state during warm rain

    NASA Astrophysics Data System (ADS)

    Barthes, Laurent; Mallet, Cécile

    2010-05-01

    Keywords: Rain Drop Size Distribution, Breakup, coalescence, disdrometer The study of the vertical evolution of raindrop size distributions (DSDs) during rainfall, from the freezing level isotherm to ground level, is a key to improving our understanding of the microphysics of rain. In numerous domains such as remote sensing, telecommunications, soil erosion, and the study of the rain's efficiency in 'washing' the atmosphere, the DSD plays an important role. Among the different processes affecting the evolution of DSD, breakup and coalescence are two of the most significant. Models of coalescence and breakup lead to equilibrium of the raindrop size distribution (DSD) after a fall through sufficient vertical height. At equilibrium, the DSD no longer evolves, and its shape is unique whatever the rain rate or LWC. This implies that the DSD is known, to within a multiplication constant. These models based on experimental measurements have been developed over the past 40 years. The Low and List (1982a,b) parameterization (hereinafter LL82) and the Greg M. McFarquhar (2004) model are both based on the same laboratory experiments, which lead to an equilibrium drop size distribution (EDSD) with two or three peaks, and an exponential tail with a slope of approximately Λ=65 cm-1. Numerous measurements using disdrometer collected in different climatic areas: Paris, France (Mars to October 2000), Iowa-City (April to October 2002), and Djougou (Benin June to September 2006) corresponding to 537 hours of rain period have shown that for high rain rates, close to a state of equilibrium, this slope lies between Λ=20 - 22 cm-1. This latter value is corroborated by others measurements found in the literature (Hu & Srivastava, 1995). Hu & Srivastava suggested that the Low and List parameterization may overestimate the effects of the breakup process. This hypothesis is in adequation with recent laboratory experiments (A.P. Barros 2008) in which the authors conclude that the number of

  9. Transition state theory demonstrated at the micron scale with out-of-equilibrium transport in a confined environment

    PubMed Central

    Vestergaard, Christian L.; Mikkelsen, Morten Bo; Reisner, Walter; Kristensen, Anders; Flyvbjerg, Henrik

    2016-01-01

    Transition state theory (TST) provides a simple interpretation of many thermally activated processes. It applies successfully on timescales and length scales that differ several orders of magnitude: to chemical reactions, breaking of chemical bonds, unfolding of proteins and RNA structures and polymers crossing entropic barriers. Here we apply TST to out-of-equilibrium transport through confined environments: the thermally activated translocation of single DNA molecules over an entropic barrier helped by an external force field. Reaction pathways are effectively one dimensional and so long that they are observable in a microscope. Reaction rates are so slow that transitions are recorded on video. We find sharp transition states that are independent of the applied force, similar to chemical bond rupture, as well as transition states that change location on the reaction pathway with the strength of the applied force. The states of equilibrium and transition are separated by micrometres as compared with angstroms/nanometres for chemical bonds. PMID:26732388

  10. Time-dependence ion charge state distributions of vacuum arcs: An interpretation involving atoms and charge exchange collisions

    SciTech Connect

    Anders, Andre

    2004-08-27

    Experimentally observed charge state distributions are known to be higher at the beginning of each arc discharge. Up to know, this has been attributed to cathode surface effects in terms of changes of temperature, chemical composition and spot mode. Here it is shown that the initial decay of charge states of cathodic arc plasmas may at least in part due to charge exchange collisions of ions with neutrals that gradually fill the discharge volume. Sources of neutrals may include evaporated atoms from macroparticles and still-hot craters of previously active arc spots. More importantly, atoms are also produced by energetic condensation of the cathodic arc plasma. Self-sputtering is significant when ions impact with near-normal angle of incidence, and ions have low sticking probability when impacting at oblique angle of incidence. Estimates show that the characteristic time for filling the near-cathode discharge volume agrees well with the charge state decay time, and the likelihood of charge exchange is reasonably large to be taken into account.

  11. A corresponding-states analysis of the liquid-vapor equilibrium properties of common water models.

    PubMed

    Fugel, Malte; Weiss, Volker C

    2017-02-14

    Many atomistic potential models have been proposed to reproduce the properties of real water and to capture as many of its anomalies as possible. The large number of different models indicates that this task is by no means an easy one. Some models are reasonably successful for various properties, while others are designed to account for only a very few specific features of water accurately. Among the most popular models are SPC/E, TIP4P, TIP4P/2005, TIP4P/Ice, and TIP5P-E. Here, we report the equilibrium properties of the liquid-vapor coexistence, such as the densities of the liquid phase and the vapor phase, the interfacial tension between them, and the vapor pressure at saturation. From these data, the critical parameters are determined and subsequently used to cast the liquid-vapor coexistence properties into a corresponding-states form following Guggenheim's suggestions. Doing so reveals that the three TIP4P-based models display the same corresponding-states behavior and that the SPC/E model behaves quite similarly. Only the TIP5P-E model shows clear deviations from the corresponding-states properties of the other models. A comparison with data for real water shows that the reduced surface tension is well described, while the reduced coexistence curve is too wide. The models underestimate the critical compressibility factor and overestimate Guggenheim's ratio as well as the reduced boiling temperature (Guldberg's ratio). As demonstrated by the collapse of the data for the TIP4P-based models, these deviations are inherent to the specific model and cannot be corrected by a simple reparametrization. For comparison, the results for two recent polarizable models, HBP and BK3, are shown, and both models are seen to perform well in terms of absolute numbers and in a corresponding-states framework. The kind of analysis applied here can therefore be used as a guideline in the design of more accurate and yet simple multi-purpose models of water.

  12. A corresponding-states analysis of the liquid-vapor equilibrium properties of common water models

    NASA Astrophysics Data System (ADS)

    Fugel, Malte; Weiss, Volker C.

    2017-02-01

    Many atomistic potential models have been proposed to reproduce the properties of real water and to capture as many of its anomalies as possible. The large number of different models indicates that this task is by no means an easy one. Some models are reasonably successful for various properties, while others are designed to account for only a very few specific features of water accurately. Among the most popular models are SPC/E, TIP4P, TIP4P/2005, TIP4P/Ice, and TIP5P-E. Here, we report the equilibrium properties of the liquid-vapor coexistence, such as the densities of the liquid phase and the vapor phase, the interfacial tension between them, and the vapor pressure at saturation. From these data, the critical parameters are determined and subsequently used to cast the liquid-vapor coexistence properties into a corresponding-states form following Guggenheim's suggestions. Doing so reveals that the three TIP4P-based models display the same corresponding-states behavior and that the SPC/E model behaves quite similarly. Only the TIP5P-E model shows clear deviations from the corresponding-states properties of the other models. A comparison with data for real water shows that the reduced surface tension is well described, while the reduced coexistence curve is too wide. The models underestimate the critical compressibility factor and overestimate Guggenheim's ratio as well as the reduced boiling temperature (Guldberg's ratio). As demonstrated by the collapse of the data for the TIP4P-based models, these deviations are inherent to the specific model and cannot be corrected by a simple reparametrization. For comparison, the results for two recent polarizable models, HBP and BK3, are shown, and both models are seen to perform well in terms of absolute numbers and in a corresponding-states framework. The kind of analysis applied here can therefore be used as a guideline in the design of more accurate and yet simple multi-purpose models of water.

  13. Screened test-charge - test-charge interaction in the two-dimensional electron gas: bound states

    NASA Astrophysics Data System (ADS)

    Gold, A.; Ghazali, A.

    1997-08-01

    We study the test-charge - test-charge interaction when screening effects of a two-dimensional electron gas are taken into account. The Schrödinger equation is solved in the momentum space by diagonalizing the corresponding matrix and the results are compared with variational calculations. For two positive (or negative) test-charges bound states are obtained for low electron densities when many-body effects are incorporated in the screening function. For a density larger than a critical density, 0953-8984/9/32/011/img5 (0953-8984/9/32/011/img6 is the Wigner - Seitz parameter), no bound states are found. Below the critical density, 0953-8984/9/32/011/img7, the number of bound states and their energy increase with decreasing density and the ground-state binding energy saturates near 0953-8984/9/32/011/img8. Finite-width effects for quantum wells are also discussed. We present new results for bound states between a positive and a negative test charge and we discuss effects of exchange and correlation on the binding energies.

  14. State of charge monitoring methods for vanadium redox flow battery control

    NASA Astrophysics Data System (ADS)

    Skyllas-Kazacos, Maria; Kazacos, Michael

    2011-10-01

    During operation of redox flow batteries, differential transfer of ions and electrolyte across the membrane and gassing side reactions during charging, can lead to an imbalance between the two half-cells that results in loss of capacity. This capacity loss can be corrected by either simple remixing of the two solutions, or by chemical or electrochemical rebalancing. In order to develop automated electrolyte management systems therefore, the state-of-charge of each half-cell electrolyte needs to be known. In this study, two state-of-charge monitoring methods are investigated for use in the vanadium redox flow battery. The first method utilizes conductivity measurements to independently measure the state-of-charge of each half-cell electrolyte. The second method is based on spectrophotometric principles and uses the different colours of the charged and discharged anolyte and catholyte to monitor system balance and state-of charge of each half-cell of the VRB during operation.

  15. Modulation of the metarhodopsin I/metarhodopsin II equilibrium of bovine rhodopsin by ionic strength--evidence for a surface-charge effect.

    PubMed

    Delange, F; Merkx, M; Bovee-Geurts, P H; Pistorius, A M; Degrip, W J

    1997-01-15

    The effects of ionic strength on formation and decay of metarhodopsin II (MII), the active photointermediate of bovine rhodopsin, were studied in the native membrane environment by means of ultraviolet/ visible and Fourier-transform infrared (FTIR) spectroscopy. By increasing the concentration of KCl in the range from hypotonic to 4 M, the apparent pKa of the metarhodopsin I(MI)/MII equilibrium is shifted by approximately pH three, in favor of the MII intermediate. In addition, the apparent rate of MII formation is enhanced by an increase in ionic strength (about twofold in the presence of 2 M KCl). MIII decay is independent of the salt concentration. Attenuated-total-reflectance/FTIR data show that the high-salt conditions have no effect on the rigidity of the membrane matrix and do not induce structural changes in the intermediates themselves. Different salts were tested for their ability to shift the MI/MII equilibrium; however, no clear ion dependence was observed. We interpret these results as an indication for direct involvement of the cytosolic surface charge in the regulation of the photochemical activity of bovine rhodopsin.

  16. Non-equilibrium theory employing enthalpy-based equation of state for binary solid and porous mixtures

    NASA Astrophysics Data System (ADS)

    Nayak, B.; Menon, S. V. G.

    2017-04-01

    A generalized enthalpy-based equation of state, which includes thermal electron excitations and non-equilibrium thermal energies, is formulated for binary solid and porous mixtures. Our approach gives rise to an extra contribution to mixture volume, in addition to those corresponding to average mixture parameters. This excess term involves the difference of thermal enthalpies of the two components, which depend on their individual temperatures. We propose to use the Hugoniot of the components to compute non-equilibrium temperatures in the mixture. These are then compared with the average temperature obtained from the mixture Hugoniot, thereby giving an estimate of non-equilibrium effects. The Birch-Murnaghan model for the zero-temperature isotherm and a linear thermal model are then used for applying the method to several mixtures, including one porous case. Comparison with experimental data on the pressure-volume Hugoniot and shock speed versus particle speed shows good agreement.

  17. Non-equilibrium Majorana fluctuations

    NASA Astrophysics Data System (ADS)

    Smirnov, Sergey

    2017-06-01

    Non-equilibrium physics of random events, or fluctuations, is a unique fingerprint of a given system. Here we demonstrate that in non-interacting systems with dynamics driven essentially by Majorana states the effective charge {e}* , characterizing the electric current fluctuations, is fractional. This is in contrast to non-interacting Dirac systems with the trivial electronic charge {e}* =e. In the Majorana state, however, we predict two different fractional effective charges at low and high energies, {e}{{l}}* =e/2 and {e}{{h}}* =3e/2, accessible at low and high bias voltages, respectively. We show that while the low-energy effective charge {e}{{l}}* is sensitive to thermal fluctuations of the current, the high-energy effective charge {e}{{h}}* is robust against thermal noise. A unique fluctuation signature of Majorana fermions is therefore encoded in the high-voltage tails of the electric current noise easily accessible in experiments on strongly non-equilibrium systems even at high temperatures.

  18. ORBXYZ: a 3D single-particle orbit code for following charged-particle trajectories in equilibrium magnetic fields

    SciTech Connect

    Anderson, D.V.; Cohen, R.H.; Ferguson, J.R.; Johnston, B.M.; Sharp, C.B.; Willmann, P.A.

    1981-06-30

    The single particle orbit code, TIBRO, has been modified extensively to improve the interpolation methods used and to allow use of vector potential fields in the simulation of charged particle orbits on a 3D domain. A 3D cubic B-spline algorithm is used to generate spline coefficients used in the interpolation. Smooth and accurate field representations are obtained. When vector potential fields are used, the 3D cubic spline interpolation formula analytically generates the magnetic field used to push the particles. This field has del.BETA = 0 to computer roundoff. When magnetic induction is used the interpolation allows del.BETA does not equal 0, which can lead to significant nonphysical results. Presently the code assumes quadrupole symmetry, but this is not an essential feature of the code and could be easily removed for other applications. Many details pertaining to this code are given on microfiche accompanying this report.

  19. ORBXYZ: A 3D single-particle orbit code for following charged particle trajectories in equilibrium magnetic fields

    NASA Astrophysics Data System (ADS)

    Anderson, D. V.; Cohen, R. H.; Ferguson, J. R.; Johnston, B. M.; Sharp, C. B.; Willmann, P. A.

    1981-06-01

    The single particle orbit code, TIBRO, was modified extensively to improve the interpolation methods used and to allow use of vector potential fields in the simulation of charged particle orbits on a 3D domain. A 3D cubic B-spline algorithm is used to generate spline coefficients used in the interpolation. Smooth and accurate field representations are obtained. When vector potential fields are used, the 3D cubic spline interpolation formula analytically generates the magnetic field used to push the particles. This field has del.BETA = 0 to computer roundoff. When magnetic induction is used the interpolation allows del.BETA does not equal 0, which can lead to significant nonphysical results. Presently the code assumes quadrupole symmetry, but this is not an essential feature of the code and could be easily removed for other applications.

  20. A multi-state fragment charge difference approach for diabatic states in electron transfer: Extension and automation

    NASA Astrophysics Data System (ADS)

    Yang, Chou-Hsun; Hsu, Chao-Ping

    2013-10-01

    The electron transfer (ET) rate prediction requires the electronic coupling values. The Generalized Mulliken-Hush (GMH) and Fragment Charge Difference (FCD) schemes have been useful approaches to calculate ET coupling from an excited state calculation. In their typical form, both methods use two eigenstates in forming the target charge-localized diabatic states. For problems involve three or four states, a direct generalization is possible, but it is necessary to pick and assign the locally excited or charge-transfer states involved. In this work, we generalize the 3-state scheme for a multi-state FCD without the need of manual pick or assignment for the states. In this scheme, the diabatic states are obtained separately in the charge-transfer or neutral excited subspaces, defined by their eigenvalues in the fragment charge-difference matrix. In each subspace, the Hamiltonians are diagonalized, and there exist off-diagonal Hamiltonian matrix elements between different subspaces, particularly the charge-transfer and neutral excited diabatic states. The ET coupling values are obtained as the corresponding off-diagonal Hamiltonian matrix elements. A similar multi-state GMH scheme can also be developed. We test the new multi-state schemes for the performance in systems that have been studied using more than two states with FCD or GMH. We found that the multi-state approach yields much better charge-localized states in these systems. We further test for the dependence on the number of state included in the calculation of ET couplings. The final coupling values are converged when the number of state included is increased. In one system where experimental value is available, the multi-state FCD coupling value agrees better with the previous experimental result. We found that the multi-state GMH and FCD are useful when the original two-state approach fails.

  1. A multi-state fragment charge difference approach for diabatic states in electron transfer: extension and automation.

    PubMed

    Yang, Chou-Hsun; Hsu, Chao-Ping

    2013-10-21

    The electron transfer (ET) rate prediction requires the electronic coupling values. The Generalized Mulliken-Hush (GMH) and Fragment Charge Difference (FCD) schemes have been useful approaches to calculate ET coupling from an excited state calculation. In their typical form, both methods use two eigenstates in forming the target charge-localized diabatic states. For problems involve three or four states, a direct generalization is possible, but it is necessary to pick and assign the locally excited or charge-transfer states involved. In this work, we generalize the 3-state scheme for a multi-state FCD without the need of manual pick or assignment for the states. In this scheme, the diabatic states are obtained separately in the charge-transfer or neutral excited subspaces, defined by their eigenvalues in the fragment charge-difference matrix. In each subspace, the Hamiltonians are diagonalized, and there exist off-diagonal Hamiltonian matrix elements between different subspaces, particularly the charge-transfer and neutral excited diabatic states. The ET coupling values are obtained as the corresponding off-diagonal Hamiltonian matrix elements. A similar multi-state GMH scheme can also be developed. We test the new multi-state schemes for the performance in systems that have been studied using more than two states with FCD or GMH. We found that the multi-state approach yields much better charge-localized states in these systems. We further test for the dependence on the number of state included in the calculation of ET couplings. The final coupling values are converged when the number of state included is increased. In one system where experimental value is available, the multi-state FCD coupling value agrees better with the previous experimental result. We found that the multi-state GMH and FCD are useful when the original two-state approach fails.

  2. Laser-induced charge-disproportionated metallic state in LaCoO3

    NASA Astrophysics Data System (ADS)

    Izquierdo, M.; Karolak, M.; Trabant, C.; Holldack, K.; Föhlisch, A.; Kummer, K.; Prabhakaran, D.; Boothroyd, A. T.; Spiwek, M.; Belozerov, A.; Poteryaev, A.; Lichtenstein, A.; Molodtsov, S. L.

    2014-12-01

    Understanding the origin of the spin transition in LaCoO3 is one of the long-standing aims in condensed matter physics. Aside from its fundamental interest, a detailed description of this crossover will have a direct impact on the interpretation of the semiconductor-to-metal transition (SMT) and the properties of the high-temperature metallic phase in this compound, which has shown to have important applications in environmentally friendly energy production. To date, the spin transition has been investigated mainly as a function of temperature in thermal equilibrium. These results have hinted at dynamical effects. In this paper, we have investigated the SMT by means of pump-probe soft x-ray reflectivity experiments at the O K , Co L , and La M edges and theoretical calculations within a DFT++ formalism. The results point towards a laser-induced metallization in which the optical transitions stabilize a metallic state with high-spin configuration and increased charge disproportionation.

  3. Experimental determination of the steady-state charging probabilities and particle size conservation in non-radioactive and radioactive bipolar aerosol chargers in the size range of 5-40 nm

    NASA Astrophysics Data System (ADS)

    Kallinger, Peter; Szymanski, Wladyslaw W.

    2015-04-01

    Three bipolar aerosol chargers, an AC-corona (Electrical Ionizer 1090, MSP Corp.), a soft X-ray (Advanced Aerosol Neutralizer 3087, TSI Inc.), and an α-radiation-based 241Am charger (tapcon & analysesysteme), were investigated on their charging performance of airborne nanoparticles. The charging probabilities for negatively and positively charged particles and the particle size conservation were measured in the diameter range of 5-40 nm using sucrose nanoparticles. Chargers were operated under various flow conditions in the range of 0.6-5.0 liters per minute. For particular experimental conditions, some deviations from the chosen theoretical model were found for all chargers. For very small particle sizes, the AC-corona charger showed particle losses at low flow rates and did not reach steady-state charge equilibrium at high flow rates. However, for all chargers, operating conditions were identified where the bipolar charge equilibrium was achieved. Practically, excellent particle size conservation was found for all three chargers.

  4. Nickel-Hydrogen Battery Fault Clearing at Low State of Charge

    NASA Technical Reports Server (NTRS)

    Lurie, C.

    1997-01-01

    Fault clearing currents were achieved and maintained at discharge rates from C/2 to C/3 at high and low states of charge. The fault clearing plateau voltage is strong function of: discharge current, and voltage-prior-to-the-fault-clearing-event and a weak function of state of charge. Voltage performance, for the range of conditions reported, is summarized.

  5. Comments on velocity space relaxation in high charge-state plasma neutralizers

    SciTech Connect

    Hershcovitch, A.

    1989-01-01

    Scaling of velocity space relaxation rates, which affect the final temperature of a natural beam, with ion charge state in plasma neutralizers is examined. Overall, this scaling indicates a substantial enhancement in emittance growth of the neutral beam with increase in the charge state of ions in plasma neutralizers. 9 refs.

  6. Measuring the charge state of an adatom with noncontact atomic force microscopy.

    PubMed

    Gross, Leo; Mohn, Fabian; Liljeroth, Peter; Repp, Jascha; Giessibl, Franz J; Meyer, Gerhard

    2009-06-12

    Charge states of atoms can be investigated with scanning tunneling microscopy, but this method requires a conducting substrate. We investigated the charge-switching of individual adsorbed gold and silver atoms (adatoms) on ultrathin NaCl films on Cu(111) using a qPlus tuning fork atomic force microscope (AFM) operated at 5 kelvin with oscillation amplitudes in the subangstrom regime. Charging of a gold atom by one electron charge increases the force on the AFM tip by a few piconewtons. Moreover, the local contact potential difference is shifted depending on the sign of the charge and allows the discrimination of positively charged, neutral, and negatively charged atoms. The combination of single-electron charge sensitivity and atomic lateral resolution should foster investigations of molecular electronics, photonics, catalysis, and solar photoconversion.

  7. How Long Does it Take for a Non-Equilibrium System to Reach a Quasi-Thermal State?

    NASA Astrophysics Data System (ADS)

    Fotso, Herbert F.; Mikelsons, Karlis; Freericks, James K.

    2013-03-01

    We study the relaxation of an interacting system driven out of equilibrium by a constant electric field using Non-Equilibrium Dynamical Mean Field Theory. We use on the one hand a DMFT method which solves the steady state problem directly in frequency space, and on the other hand, a DMFT method that follows the transient time evolution of the system on the Keldysh contour. The system is described by the Falicov Kimball model which we follow across the metal - insulator transition. We find that the retarded Green's function quickly approaches that of the steady state while the lesser Green's function and, as a result the distribution function, slowly approach that of a steady state with an increased temperature due to the additional energy transferred to the system by the electric field. Analyses of this type can help understand the results of some experiments involving ultracold atomic gases.

  8. Double Charge Ordering States and Spin Ordering State Observed in a RFe2O4 System

    PubMed Central

    Sun, Fei; Wang, Rui; Aku-Leh, C.; Yang, H. X.; He, Rui; Zhao, Jimin

    2014-01-01

    Charge, spin, and lattice degrees of orderings are of great interest in the layered quantum material RFe2O4 (R = Y, Er, Yb, Tm, and Lu) system. Recently many unique properties have been found using various experimental methods. However so far the nature of the two-dimensional (2D) charge ordering (CO) state is not clear and no observation of its fine structure in energy has been reported. Here we report unambiguous observation of double 2D CO states at relatively high temperature in a polycrystalline Er0.1Yb0.9Fe2O4 using Raman scattering. The energy gaps between the 3D and the double 2D states are 170 meV (41.2 THz) and 193 meV (46.6 THz), respectively. We also observed a spin ordering (SO) state at below 210 K with characteristic energy of 45 meV (10.7 THz). Our investigation experimentally identified new fine structures of quantum orders in the system, which also extends the capability of optical methods in investigating other layered quantum materials. PMID:25234133

  9. Influence of argon and oxygen on charge-state-resolved ion energydistributions of filtered aluminum arcs

    SciTech Connect

    Rosen, Johanna; Anders, Andre; Mraz, Stanislav; Atiser, Adil; Schneider, Jochen M.

    2006-03-23

    The charge-state-resolved ion energy distributions (IEDs) in filtered aluminum vacuum arc plasmas were measured and analyzed at different oxygen and argon pressures in the range 0.5 8.0 mTorr. A significant reduction of the ion energy was detected as the pressure was increased, most pronounced in an argon environment and for the higher charge states. The corresponding average charge state decreased from 1.87 to 1.0 with increasing pressure. The IEDs of all metal ions in oxygen were fitted with shifted Maxwellian distributions. The results show that it is possible to obtain a plasma composition with a narrow charge-state distribution as well as a narrow IED. These data may enable tailoring thin-film properties through selecting growth conditions that are characterized by predefined charge state and energy distributions.

  10. Charge state distributions after K-shell photoionization of K and Ar atoms

    NASA Astrophysics Data System (ADS)

    Hertlein, Marcus; Belkacem, Ali; Cole, Kyra; Feinberg, Benedict; Maddi, Jason; Prior, Michael; Schriel, Ralf

    2003-05-01

    We have investigated K-shell photoionization of Ar and K at the Advanced Light Source to unravel the effect of the 4s electron of K on the relaxation of the K-shell hole. We measured the charge state distribution as a function of photon energy as it is varied across the respective K-edges of both atoms. Both Ar and K exhibit a very similar mean charge state after the interaction with the photons, with 4+ being the most probable charge state. However our first analysis shows a markedly different envelope of the charge state distribution. We will present the ratio of probabilities Ar(q+)/K(q+) for each charge state q as a function of the x-ray energy normalized to the K-edge energy of each atom.

  11. Delocalization and dielectric screening of charge transfer states in organic photovoltaic cells

    NASA Astrophysics Data System (ADS)

    Bernardo, B.; Cheyns, D.; Verreet, B.; Schaller, R. D.; Rand, B. P.; Giebink, N. C.

    2014-02-01

    Charge transfer (CT) states at a donor-acceptor heterojunction have a key role in the charge photogeneration process of organic solar cells, however, the mechanism by which these states dissociate efficiently into free carriers remains unclear. Here we explore the nature of these states in small molecule-fullerene bulk heterojunction photovoltaics with varying fullerene fraction and find that the CT energy scales with dielectric constant at high fullerene loading but that there is a threshold C60 crystallite size of ~4 nm below which the spatial extent of these states is reduced. Electroabsorption measurements indicate an increase in CT polarizability when C60 crystallite size exceeds this threshold, and that this change is correlated with increased charge separation yield supported by CT photoluminescence transients. These results support a model of charge separation via delocalized CT states independent of excess heterojunction offset driving energy and indicate that local fullerene crystallinity is critical to the charge separation process.

  12. Interplay between strain, defect charge state, and functionality in complex oxides

    NASA Astrophysics Data System (ADS)

    Aschauer, Ulrich; Spaldin, Nicola A.

    2016-07-01

    We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide novel functionality in coherent epitaxial films. Using oxygen vacancies as model point defects, and CaMnO3 and MnO as model materials, we calculate the changes in internal strain caused by changing the charge state of the vacancies, and conversely the effect of strain on charge-state stability. Our results show that the charge state is a degree of freedom that can be used to control the interaction of defects with strain and hence the concentration and location of defects in epitaxial films. We propose the use of field-effect gating to reversibly change the charge state of defects and hence the internal strain and corresponding strain-induced functionalities.

  13. Relevance of equilibrium in multifragmentation

    SciTech Connect

    Furuta, Takuya; Ono, Akira

    2009-01-15

    The relevance of equilibrium in a multifragmentation reaction of very central {sup 40}Ca + {sup 40}Ca collisions at 35 MeV/nucleon is investigated by using simulations of antisymmetrized molecular dynamics (AMD). Two types of ensembles are compared. One is the reaction ensemble of the states at each reaction time t in collision events simulated by AMD, and the other is the equilibrium ensemble prepared by solving the AMD equation of motion for a many-nucleon system confined in a container for a long time. The comparison of the ensembles is performed for the fragment charge distribution and the excitation energies. Our calculations show that there exists an equilibrium ensemble that well reproduces the reaction ensemble at each reaction time t for the investigated period 80{<=}t{<=}300 fm/c. However, there are some other observables that show discrepancies between the reaction and equilibrium ensembles. These may be interpreted as dynamical effects in the reaction. The usual static equilibrium at each instant is not realized since any equilibrium ensemble with the same volume as that of the reaction system cannot reproduce the fragment observables.

  14. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    SciTech Connect

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; Holman, Jerry D.; Chen, Kan; Liebler, Daniel; Orton, Daniel J.; Purvine, Samuel O.; Monroe, Matthew E.; Chung, Chang Y.; Rose, Kristie L.; Tabb, David L.

    2013-03-07

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of charged peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification.

  15. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    PubMed Central

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; Holman, Jerry D.; Chen, Kan; Liebler, Daniel C.; Orton, Daniel J.; Purvine, Samuel O.; Monroe, Matthew E.; Chung, Chang Y.; Rose, Kristie L.; Tabb, David L.

    2013-01-01

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of charged peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification. PMID:23499924

  16. Equilibrium density of states and thermodynamic properties of a model glass former.

    PubMed

    Calvo, Florent; Bogdan, Tetyana V; de Souza, Vanessa K; Wales, David J

    2007-07-28

    This paper presents an analysis of the thermodynamics of a model glass former. We have performed equilibrium sampling of a popular binary Lennard-Jones model, employing parallel tempering Monte Carlo to cover the crystalline, amorphous, and liquid regions of configuration space. Disconnectivity graphs are used to visualize the potential energy landscape in the vicinity of a crystalline geometry and in an amorphous region of configuration space. The crystalline global minimum is separated from the bulk of the minima by a large potential energy gap, leading to broken ergodicity in conventional simulations. Our sampling reveals crystalline global minima that are lower in potential energy than some of the previous candidates. We present equilibrium thermodynamic properties based on parallel tempering simulations, including heat capacities and free energy profiles, which depend explicitly on the crystal structure. We also report equilibrium melting temperatures.

  17. Non-equilibrium of charged particles in swarms and plasmas—from binary collisions to plasma effects

    NASA Astrophysics Data System (ADS)

    Petrović, Z. Lj; Simonović, I.; Marjanović, S.; Bošnjaković, D.; Marić, D.; Malović, G.; Dujko, S.

    2017-01-01

    In this article we show three quite different examples of low-temperature plasmas, where one can follow the connection of the elementary binary processes (occurring at the nanoscopic scale) to the macroscopic discharge behavior and to its application. The first example is on the nature of the higher-order transport coefficient (second-order diffusion or skewness); how it may be used to improve the modelling of plasmas and also on how it may be used to discern details of the relevant cross sections. A prerequisite for such modeling and use of transport data is that the hydrodynamic approximation is applicable. In the second example, we show the actual development of avalanches in a resistive plate chamber particle detector by conducting kinetic modelling (although it may also be achieved by using swarm data). The current and deposited charge waveforms may be predicted accurately showing temporal resolution, which allows us to optimize detectors by adjusting the gas mixture composition and external fields. Here kinetic modeling is necessary to establish high accuracy and the details of the physics that supports fluid models that allows us to follow the transition to streamers. Finally, we show an example of positron traps filled with gas that, for all practical purposes, are a weakly ionized gas akin to swarms, and may be modelled in that fashion. However, low pressures dictate the need to apply full kinetic modelling and use the energy distribution function to explain the kinetics of the system. In this way, it is possible to confirm a well established phenomenology, but in a manner that allows precise quantitative comparisons and description, and thus open doors to a possible optimization.

  18. Precursor charge state prediction for electron transfer dissociation tandem mass spectra.

    PubMed

    Sharma, Vagisha; Eng, Jimmy K; Feldman, Sergey; von Haller, Priska D; MacCoss, Michael J; Noble, William S

    2010-10-01

    Electron-transfer dissociation (ETD) induces fragmentation along the peptide backbone by transferring an electron from a radical anion to a protonated peptide. In contrast with collision-induced dissociation, side chains and modifications such as phosphorylation are left intact through the ETD process. Because the precursor charge state is an important input to MS/MS sequence database search tools, the ability to accurately determine the precursor charge is helpful for the identification process. Furthermore, because ETD can be applied to large, highly charged peptides, the need for accurate precursor charge state determination is magnified. Otherwise, each spectrum must be searched repeatedly using a large range of possible precursor charge states. To address this problem, we have developed an ETD charge state prediction tool based on support vector machine classifiers that is demonstrated to exhibit superior classification accuracy while minimizing the overall number of predicted charge states. The tool is freely available, open source, cross platform compatible, and demonstrated to perform well when compared with an existing charge state prediction tool. The program is available from http://code.google.com/p/etdz/.

  19. Determination of the Ionic Charge States of SEPs Using the University of Chicago IMP-8 Instrument

    NASA Astrophysics Data System (ADS)

    Dietrich, W.

    We use a new method to calculate the mean ionization charge state of solar energetic particles (SEPs) observed with the University of Chicago Cosmic Ray Nuclear Composition experiment on the IMP-8 satellite. The method, using the time to maximum flux, is demonstrated for several gradual SEP events, including the events on 29 September 1989, 19 October 1989, 24 October 1989, and 6 November 1997. Mean ionic charge states are deduced for heavy ions with energies in the range ~10- 500 MeV/nucleon. The ionic charge determination is made only during the onset of the SEP events. These mean charge states agree well with previous measurements for SEP events both at low energy (~0.5-4 MeV/nucleon reported by ISEE-3) and at higher energies (~200-500 MeV/nucleon reported by LDEF). The mean ionic charge states are then used to determine an average temperature and source region for these particles.

  20. Improved solid state electron-charge-storage device

    NASA Technical Reports Server (NTRS)

    Kuper, A. B.

    1970-01-01

    Storage device is applicable in memory systems and in high-resolution arrays for light-responsive image sensing. The device offers high yield in multiple arrays and allows charge release with light striking only the edge of a metal electrode.

  1. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    DOE PAGES

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; ...

    2013-03-07

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of chargedmore » peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification.« less

  2. Departure of High-temperature Iron Lines from the Equilibrium State in Flaring Solar Plasmas

    NASA Astrophysics Data System (ADS)

    Kawate, T.; Keenan, F. P.; Jess, D. B.

    2016-07-01

    The aim of this study is to clarify if the assumption of ionization equilibrium and a Maxwellian electron energy distribution is valid in flaring solar plasmas. We analyze the 2014 December 20 X1.8 flare, in which the Fe xxi 187 Å, Fe xxii 253 Å, Fe xxiii 263 Å, and Fe xxiv 255 Å emission lines were simultaneously observed by the EUV Imaging Spectrometer on board the Hinode satellite. Intensity ratios among these high-temperature Fe lines are compared and departures from isothermal conditions and ionization equilibrium examined. Temperatures derived from intensity ratios involving these four lines show significant discrepancies at the flare footpoints in the impulsive phase, and at the looptop in the gradual phase. Among these, the temperature derived from the Fe xxii/Fe xxiv intensity ratio is the lowest, which cannot be explained if we assume a Maxwellian electron distribution and ionization equilibrium, even in the case of a multithermal structure. This result suggests that the assumption of ionization equilibrium and/or a Maxwellian electron energy distribution can be violated in evaporating solar plasma around 10 MK.

  3. General and Partial Equilibrium Modeling of Sectoral Policies to Address Climate Change in the United States

    SciTech Connect

    Pizer, William; Burtraw, Dallas; Harrington, Winston; Newell, Richard; Sanchirico, James; Toman, Michael

    2003-03-31

    This document provides technical documentation for work using detailed sectoral models to calibrate a general equilibrium analysis of market and non-market sectoral policies to address climate change. Results of this work can be found in the companion paper, "Modeling Costs of Economy-wide versus Sectoral Climate Policies Using Combined Aggregate-Sectoral Model".

  4. Dark Matter and Baryon Asymmetry production from out-of-equilibrium decays of Supersymmetric states

    NASA Astrophysics Data System (ADS)

    Arcadi, Giorgio

    2016-02-01

    We will review the main aspects of a mechanism for the contemporary generation of the baryon and Dark Matter abundances from the out-of-equilibrium decay of a WIMP-like mother particle and briefly discuss a concrete realization in a Supersymmetric scenario.

  5. Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method ΔSCF Quasi-Adiabatic States.

    PubMed

    Liu, Junzi; Zhang, Yong; Bao, Peng; Yi, Yuanping

    2017-02-14

    Electronic couplings of charge-transfer states with the ground state and localized excited states at the donor/acceptor interface are crucial parameters for controlling the dynamics of exciton dissociation and charge recombination processes in organic solar cells. Here we propose a quasi-adiabatic state approach to evaluate electronic couplings through combining maximum occupation method (mom)-ΔSCF and state diabatization schemes. Compared with time-dependent density functional theory (TDDFT) using global hybrid functional, mom-ΔSCF is superior to estimate the excitation energies of charge-transfer states; moreover it can also provide good excited electronic state for property calculation. Our approach is hence reliable to evaluate electronic couplings for excited state electron transfer processes, which is demonstrated by calculations on a typical organic photovoltaic system, oligothiophene/perylenediimide complex.

  6. Minimization of a free-energy-like potential for non-equilibrium flow systems at steady state

    PubMed Central

    Niven, Robert K.

    2010-01-01

    This study examines a new formulation of non-equilibrium thermodynamics, which gives a conditional derivation of the ‘maximum entropy production’ (MEP) principle for flow and/or chemical reaction systems at steady state. The analysis uses a dimensionless potential function ϕst for non-equilibrium systems, analogous to the free energy concept of equilibrium thermodynamics. Spontaneous reductions in ϕst arise from increases in the ‘flux entropy’ of the system—a measure of the variability of the fluxes—or in the local entropy production; conditionally, depending on the behaviour of the flux entropy, the formulation reduces to the MEP principle. The inferred steady state is also shown to exhibit high variability in its instantaneous fluxes and rates, consistent with the observed behaviour of turbulent fluid flow, heat convection and biological systems; one consequence is the coexistence of energy producers and consumers in ecological systems. The different paths for attaining steady state are also classified. PMID:20368250

  7. Theory for charge states of energetic oxygen ions in the earth's radiation belts

    NASA Technical Reports Server (NTRS)

    Spjeldvik, W. N.; Fritz, T. A.

    1978-01-01

    Fluxes of geomagnetically trapped energetic oxygen ions have been studied in detail. Ion distributions in radial locations below the geostationary orbit, energy spectra between 1 keV and 100 MeV, and the distribution over charge states have been computed for equatorially mirroring ions. Both ionospheric and solar wind oxygen ion sources have been considered, and it is found that the charge state distributions in the interior of the radiation belts are largely independent of the charge state characteristics of the sources. In the MeV range, oxygen ions prove to be a more sensitive probe for radiation belt dynamics than helium ions and protons.

  8. Theory for charge states of energetic oxygen ions in the earth's radiation belts

    NASA Technical Reports Server (NTRS)

    Spjeldvik, W. N.; Fritz, T. A.

    1978-01-01

    Fluxes of geomagnetically trapped energetic oxygen ions have been studied in detail. Ion distributions in radial locations below the geostationary orbit, energy spectra between 1 keV and 100 MeV, and the distribution over charge states have been computed for equatorially mirroring ions. Both ionospheric and solar wind oxygen ion sources have been considered, and it is found that the charge state distributions in the interior of the radiation belts are largely independent of the charge state characteristics of the sources. In the MeV range, oxygen ions prove to be a more sensitive probe for radiation belt dynamics than helium ions and protons.

  9. Switching of the fluorescence emission of single molecules between the locally excited and charge transfer states

    NASA Astrophysics Data System (ADS)

    Angeles Izquierdo, M.; Bell, Toby D. M.; Habuchi, Satoshi; Fron, Eduard; Pilot, Roberto; Vosch, Tom; De Feyter, Steven; Verhoeven, Jan; Jacob, Josemon; Müllen, Klaus; Hofkens, Johan; De Schryver, Frans C.

    2005-01-01

    A novel perylene imide and oligo-pentaphenyl bisfluorene containing molecule is shown to undergo electron transfer to form an emissive charge transfer state in di-benzyl ether and THF. At the single molecule level in a PMMA film, fluorescence spectra characteristic of both emissive states (locally excited and charge transfer) are observed with 44% of the molecules studied showing switching between the two states. These results demonstrate that charge transfer fluorescence from single molecules can be used to report on the properties and dynamics of a molecule's immediate surroundings or nano-environment.

  10. Determining charge state of graphene vacancy by noncontact atomic force microscopy and first-principles calculations.

    PubMed

    Liu, Y; Weinert, M; Li, L

    2015-01-21

    Graphene vacancies are engineered for novel functionalities, however, the charge state of these defects, the key parameter that is vital to charge transfer during chemical reactions and carrier scattering, is generally unknown. Here, we carried out atomic resolution imaging of graphene vacancy defects created by Ar plasma using noncontact atomic force microscopy, and made the first determination of their charge state by local contact potential difference measurements. Combined with density functional theory calculations, we show that graphene vacancies are typically positively charged, with size-dependent charge states that are not necessarily integer-valued. These findings provide new insights into carrier scattering by vacancy defects in graphene, as well as its functionalization for chemical sensing and catalysis, and underline the tunability of these functions by controlling the size of vacancy defect.

  11. Evidence of Delocalization in Charge-Transfer State Manifold for Donor:Acceptor Organic Photovoltaics.

    PubMed

    Guan, Zhiqiang; Li, Ho-Wa; Zhang, Jinfeng; Cheng, Yuanhang; Yang, Qingdan; Lo, Ming-Fai; Ng, Tsz-Wai; Tsang, Sai-Wing; Lee, Chun-Sing

    2016-08-24

    How charge-transfer states (CTSs) assist charge separation of a Coulombically bound exciton in organic photovoltaics has been a hot topic. It is believed that the delocalization feature of a CTS plays a crucial role in the charge separation process. However, the delocalization of the "hot" and the "relaxed" CTSs is still under debate. Here, with a novel frequency dependent charge-modulated electroabsorption spectroscopy (CMEAS) technique, we elucidate clearly that both "hot" and "relaxed" CTSs are loosely bound and delocalized states. This is confirmed by comparing the CMEAS results of CTSs with those of localized polaron states. Our results reveal the role of CTS delocalization on charge separation and indicate that no substantial delocalization gradient exists in CTSs.

  12. GL(1) charged states in twistor string theory [rapid communication

    NASA Astrophysics Data System (ADS)

    Polyakov, Dimitri

    2005-03-01

    We discuss the appearance of the GL (1) charged physical operators in the twistor string theory. These operators are shown to be BRST-invariant and non-trivial and some of their correlators and conformal β-functions are computed. Remarkably, the non-conservation of the GL (1) charge in interactions involving these operators, is related to the anomalous term in the Kac-Moody current algebra. While these operators play no role in the maximum helicity violating (MHV) amplitudes, they are shown to contribute non-trivially to the non-MHV correlators in the presence of the worldsheet instantons. We argue that these operators describe the non-perturbative dynamics of solitons in conformal supergravity. The exact form of such solitonic solutions is yet to be determined.

  13. Geometry of non-supersymmetric three-charge bound states

    SciTech Connect

    Gimon, Eric; Gimon, Eric G.; Levi, Thomas S.; Ross, Simon F.

    2007-05-14

    We study the smooth non-supersymmetric three-charge microstatesof Jejjala, Madden, Ross and Titchener using Kaluza-Klein reductions of the solutions to five and four dimensions. Our aim is to improve our understanding of the relation between these non-supersymmetric solutions and the well-studied supersymmetric cases. We find some surprising qualitative differences. In the five-dimensional description, the solution has orbifold fixed points which break supersymmetry locally, so the geometries cannot be thought of as made up of separate half-BPS centers. In the four-dimensional description, the two singularities in the geometry are connected by a conical singularity, which makes it impossible to treat them independently and assign unambiguous brane charges to these centers.

  14. Charge state stabilization of shallow nitrogen vacancy centers in diamond by oxygen surface modification

    NASA Astrophysics Data System (ADS)

    Yamano, Hayate; Kawai, Sora; Kato, Kanami; Kageura, Taisuke; Inaba, Masafumi; Okada, Takuma; Higashimata, Itaru; Haruyama, Moriyoshi; Tanii, Takashi; Yamada, Keisuke; Onoda, Shinobu; Kada, Wataru; Hanaizumi, Osamu; Teraji, Tokuyuki; Isoya, Junichi; Kawarada, Hiroshi

    2017-04-01

    We investigated the charge state stability and coherence properties of near-surface single nitrogen vacancy (NV) centers in 12C-enriched diamond for potential use in nanoscale magnetic field sensing applications. The stability of charge states in negatively charged NV centers (NV‑) was evaluated using one of the pulsed optically detected magnetic resonance measurements, Rabi oscillation measurements. During the accumulation of Rabi oscillations, an unstable shallow NV‑ was converted to a neutral state. As a result, the contrast of Rabi oscillations degraded, depending on charge state stability. We stabilized the NV‑ state of very shallow NV centers (∼2.6 ± 1.1 nm from the surface) created by 1.2 keV nitrogen ion implantation by diamond surface modification, UV/ozone exposure, and oxygen annealing. This improvement indicates that we can suppress the upward surface band bending and surface potential fluctuations through Fermi level pinning originating from oxygen-terminated diamond surfaces.

  15. Wave functions for continuum states of charged fragments

    NASA Astrophysics Data System (ADS)

    Ward, S. J.; Macek, J. H.

    1994-02-01

    Briggs's representation [Phys. Rev. A 41, 539 (1990)] of the Mo/ller wave operator for multiparticle wave functions is applied to charged fragments using a limiting procedure to correctly account for the slow decrease of Coulomb interactions with distance. Approximate wave functions used to model (e,2e) angular correlation measurments are obtained. Computed and measured angular correlations are compared to clarify the region of applicability of two approximations.

  16. A high-charge-state plasma neutralizer for an energetic H/sup -/ beam

    SciTech Connect

    Schlachter, A.S.; Leung, K.N.; Stearns, J.W.; Olson, R.E.

    1986-10-01

    A high-charge-state plasma neutralizer for a beam of energetic H/sup -/ ions offers the potential of high optimum neutralization efficiency (approx.85%) relative to a gas target (50 to 60%), and considerably reduced target thickness. We have calculated cross sections for charge-changing interactions of fast H/sup -/ and H/sup 0/ in collision with highly charged ions using a semiclassical model for H/sup -/, and the Classical-Trajectory Monte Carlo method plus Born calculations, to obtain correct asymptotic cross sections in the high-energy limit. Charge-state fractions as a function of plasma line density, and f/sub 0//sup max/, the maximum H/sup 0/ fraction, are calculated using these cross sections; we find that f/sub 0//sup mx/ approx. = 85% for ion charge states in the range 1+ to 10+, and that target ion line density for f/sub 0//sup max/ decreases approximately as the square of the plasma ion charge state. The maximum neutral fraction is also high for a partially ionized plasma. We have built a small multicusp plasma generator to use a a plasma neutralizer; preliminary results show that the plasma contains argon ions with an average charge state between 2+ and 3+ for a steady-state discharge.

  17. Charge stabilizing tris(triphenylamine)-zinc porphyrin-carbon nanotube hybrids: synthesis, characterization and excited state charge transfer studies.

    PubMed

    Arellano, Luis M; Barrejón, Myriam; Gobeze, Habtom B; Gómez-Escalonilla, María J; Fierro, José Luis G; D'Souza, Francis; Langa, Fernando

    2017-06-08

    Functionalization of single-walled (SWCNTs) and double-walled carbon nanotubes (DWCNTs) with a charge stabilizing zinc porphyrin functionalized with triphenylamine entities has been accomplished. The synthetic approach involved the reaction of tris-(triphenylamine)porphyrinato zinc(ii) with iodobenzene functionalized nanotubes through a Sonogashira C-C cross coupling reaction under microwave irradiation conditions. Evidence of covalent functionalization and the extent of functionalization was obtained from systematic studies carried out by AFM, TGA, XPS and Raman spectroscopy techniques. The porphyrin-nanotube interactions in the SWCNT-porphyrin hybrid were probed by studies involving optical absorbance, Raman spectroscopy, steady-state and time resolved emission and electrochemical studies. The fluorescence of porphyrin in this hybrid was found to be quenched due to interactions with the CNTs. Femtosecond transient absorption spectral studies covering both the visible and near-infrared regions were supportive of excited state charge transfer interactions in the zinc porphyrin-SWCNT. The charge separated state was persistent for about 1 ns. Electron pooling experiments suggested that this donor-acceptor nanohybrid could be a useful photocatalyst.

  18. Study of equilibrium geometries of diradicaloid systems via state specific multireference Møller-Plesset perturbation theory (SS-MRMPPT)

    NASA Astrophysics Data System (ADS)

    Chattopadhyay, Sudip; Mahapatra, Uttam Sinha; Chaudhuri, Rajat K.

    2010-03-01

    The numerical gradient scheme for rigorously size-extensive spin-free state-specific multireference Møller-Plesset perturbation theory based on Rayleigh-Schrödinger expansion (termed as SS-MRMPPT) has been employed for calculating equilibrium geometrical parameters of diradical systems such as singlet CH 2, m-benzyne and 2,6-pyridyne. These systems possess quasi-degeneracy of varying degrees. A close and quantitative agreement of results obtained by low cost SS-MRMPPT method with the results of highly sophisticated ab initio methods is an encouraging reflection of the ability of the present method in studying geometrical parameters of states plagued by electronic degeneracy.

  19. Charged Boundary States in a Z3 Extended Minimal String

    NASA Astrophysics Data System (ADS)

    Kawamoto, Shoichi; Wheater, John F.; Wilshin, Simon

    In this poster, we study the boundary states of the three-state Potts model coupled to two dimensional gravity, which we call Z3 extended minimal string. We find that two different boundary states of this model can be identified with a shift of the boundary cosmological constant. We also point out that the boundary states are classified with respect to the symmetry of the theory. This presentation is based on Ref. 1 to appear soon.

  20. A Technique for Determining the Nozzle-Flow Properties of Air in an Equilibrium, Nonequilibrium, or Frozen State

    NASA Technical Reports Server (NTRS)

    Hayman, Lovick O.; Stewart, Roger B.

    1961-01-01

    One of the problems associated with the development of high-enthalpy hypersonic test facilities hos been the determination of nozzle flow properties. This note presents a technique for determining the flow properties of air in an equilibrium, non-equilibrium, or frozen state using two test section measurements. A knowledge of two stagnation properties is required before the technique can be applied. The stagnation pressure can be measured, and reference 1 offers a method for determining stagnation enthalpy. Results of the calculations using the method of reference 1 are presented in reference 2 in a chart (chart 21) which can be readily used to determine the stagnation enthalpy from measurements of stagnation pressure, mass flow of air through the tunnel, and throat diameter.

  1. Evidence for a Quasi-Equilibrium Distribution of States for Bradykinin [M+3H]3+ Ions in the Gas Phase

    PubMed Central

    Pierson, Nicholas A.; Valentine, Stephen J.; Clemmer, David E.

    2010-01-01

    Multidimensional ion mobility spectrometry coupled with mass spectrometry (IMS–IMS-MS) techniques are used to select and activate six different gas-phase conformations of bradykinin [M+3H]3+ ions. Drift time distributions as a function of activation voltage show that at low voltages selected structures undergo conformational transitions in what appears to be a pathway dependent fashion. Over a relatively wide range of intermediate activation voltages a distribution of states that is independent of the initial conformation selected for activation (as well as the activation voltage in this intermediate region) is established. This distribution appears to represent an equilibrium distribution of gas-phase structures that is reached prior to the energy required for dissociation. Establishment of a quasi-equilibrium prior to dissociation results in identical dissociation patterns for different selected conformations. A discussion of the transition from solution-like to gas-phase structures is provided. PMID:20469905

  2. The regular polygon problem of ( N+2) bodies: a numerical investigation of the equilibrium states of the minor bodies

    NASA Astrophysics Data System (ADS)

    Croustalloudi, M. N.; Kalvouridis, T. J.

    2015-01-01

    In this paper we study some aspects of the dynamics of a pair of weakly interacting small bodies which also undergo the influence of N big bodies, ν= N-1 of which have equal masses and are arranged at the vertices of a regular polygon formation, while the Nth body has a different mass and is located at the centre of mass of this formation. By assuming that the big bodies are in relative equilibrium and that the whole formation rotates about a vertical axis with constant angular velocity, we formulate the problem by giving the equations which describe the motion of the two minor bodies in a synodic coordinate system attached to the big bodies and we numerically investigate their equilibrium locations, their parametric variation and their state of stability.

  3. Charge States of y Ions in the Collision-Induced Dissociation of Doubly Charged Tryptic Peptide Ions

    NASA Astrophysics Data System (ADS)

    Neta, Pedatsur; Stein, Stephen E.

    2011-05-01

    Bonds that break in collision-induced dissociation (CID) are often weakened by a nearby proton, which can, in principle, be carried away by either of the product fragments. Since peptide backbone dissociation is commonly charge-directed, relative intensities of charge states of product y- and b-ions depend on the final location of that proton. This study examines y-ion charge distributions for dissociation of doubly charged peptide ions, using a large reference library of peptide ion fragmentation generated from ion-trap CID of peptide ions from tryptic digests. Trends in relative intensities of y2+ and y1+ ions are examined as a function of bond cleavage position, peptide length (n), residues on either side of the bond and effects of residues remote from the bond. It is found that yn-2/b2 dissociation is the most sensitive to adjacent amino acids, that y2+/y1+ steadily increase with increasing peptide length, that the N-terminal amino acid can have a major influence in all dissociations, and in some cases other residues remote from the bond cleavage exert significant effects. Good correlation is found between the values of y2+/y1+ for the peptide and the proton affinities of the amino acids present at the dissociating peptide bond. A few deviations from this correlation are rationalized by specific effects of the amino acid residues. These correlations can be used to estimate trends in y2+/y1+ ratios for peptide ions from amino acid proton affinities.

  4. Signature of a continuous quantum phase transition in non-equilibrium energy absorption: Footprints of criticality on higher excited states.

    PubMed

    Bhattacharyya, Sirshendu; Dasgupta, Subinay; Das, Arnab

    2015-11-16

    Understanding phase transitions in quantum matters constitutes a significant part of present day condensed matter physics. Quantum phase transitions concern ground state properties of many-body systems, and hence their signatures are expected to be pronounced in low-energy states. Here we report signature of a quantum critical point manifested in strongly out-of-equilibrium states with finite energy density with respect to the ground state and extensive (subsystem) entanglement entropy, generated by an external pulse. These non-equilibrium states are evidently completely disordered (e.g., paramagnetic in case of a magnetic ordering transition). The pulse is applied by switching a coupling of the Hamiltonian from an initial value (λI) to a final value (λF) for sufficiently long time and back again. The signature appears as non-analyticities (kinks) in the energy absorbed by the system from the pulse as a function of λF at critical-points (i.e., at values of λF corresponding to static critical-points of the system). As one excites higher and higher eigenstates of the final Hamiltonian H(λF) by increasing the pulse height (|λF - λI|), the non-analyticity grows stronger monotonically with it. This implies adding contributions from higher eigenstates help magnifying the non-analyticity, indicating strong imprint of the critical-point on them. Our findings are grounded on exact analytical results derived for Ising and XY chains in transverse field.

  5. Signature of a continuous quantum phase transition in non-equilibrium energy absorption: Footprints of criticality on higher excited states

    PubMed Central

    Bhattacharyya, Sirshendu; Dasgupta, Subinay; Das, Arnab

    2015-01-01

    Understanding phase transitions in quantum matters constitutes a significant part of present day condensed matter physics. Quantum phase transitions concern ground state properties of many-body systems, and hence their signatures are expected to be pronounced in low-energy states. Here we report signature of a quantum critical point manifested in strongly out-of-equilibrium states with finite energy density with respect to the ground state and extensive (subsystem) entanglement entropy, generated by an external pulse. These non-equilibrium states are evidently completely disordered (e.g., paramagnetic in case of a magnetic ordering transition). The pulse is applied by switching a coupling of the Hamiltonian from an initial value (λI) to a final value (λF) for sufficiently long time and back again. The signature appears as non-analyticities (kinks) in the energy absorbed by the system from the pulse as a function of λF at critical-points (i.e., at values of λF corresponding to static critical-points of the system). As one excites higher and higher eigenstates of the final Hamiltonian H(λF) by increasing the pulse height , the non-analyticity grows stronger monotonically with it. This implies adding contributions from higher eigenstates help magnifying the non-analyticity, indicating strong imprint of the critical-point on them. Our findings are grounded on exact analytical results derived for Ising and XY chains in transverse field. PMID:26568306

  6. Charge states and lattice sites of dilute implanted Sn in ZnO

    NASA Astrophysics Data System (ADS)

    Mølholt, T. E.; Gunnlaugsson, H. P.; Johnston, K.; Mantovan, R.; Röder, J.; Adoons, V.; Mokhles Gerami, A.; Masenda, H.; Matveyev, Y. A.; Ncube, M.; Unzueta, I.; Bharuth-Ram, K.; Gislason, H. P.; Krastev, P.; Langouche, G.; Naidoo, D.; Ólafsson, S.; Zenkevich, A.; ISOLDE Collaboration

    2017-04-01

    The common charge states of Sn are 2+  and 4+. While charge neutrality considerations favour 2+  to be the natural charge state of Sn in ZnO, there are several reports suggesting the 4+  state instead. In order to investigate the charge states, lattice sites, and the effect of the ion implantation process of dilute Sn atoms in ZnO, we have performed 119Sn emission Mössbauer spectroscopy on ZnO single crystal samples following ion implantation of radioactive 119In (T ½  =  2.4 min) at temperatures between 96 K and 762 K. Complementary perturbed angular correlation measurements on 111mCd implanted ZnO were also conducted. Our results show that the 2+  state is the natural charge state for Sn in defect free ZnO and that the 4+  charge state is stabilized by acceptor defects created in the implantation process.

  7. High ion charge states in a high-current, short-pulse, vacuum ARC ion sources

    SciTech Connect

    Anders, A.; Brown, I.; MacGill, R.; Dickinson, M.

    1996-08-01

    Ions of the cathode material are formed at vacuum arc cathode spots and extracted by a grid system. The ion charge states (typically 1-4) depend on the cathode material and only little on the discharge current as long as the current is low. Here the authors report on experiments with short pulses (several {mu}s) and high currents (several kA); this regime of operation is thus approaching a more vacuum spark-like regime. Mean ion charge states of up to 6.2 for tungsten and 3.7 for titanium have been measured, with the corresponding maximum charge states of up to 8+ and 6+, respectively. The results are discussed in terms of Saha calculations and freezing of the charge state distribution.

  8. A model for electrophoretic transport of charged particles through membrane before steady state

    NASA Astrophysics Data System (ADS)

    de Souza, Tatiana Miranda; Fragoso, Viviane Muniz da Silva; Cruz, Frederico Alan de Oliveira

    2015-12-01

    In this paper, we are presenting a model for electrophoretic motion of a charged particle through the membrane before it reaches the steady state, based on concepts of Physics. Some results from analysis of the model are discussed.

  9. A TDDFT study on the excited-state intramolecular proton transfer (ESIPT): excited-state equilibrium induced by electron density swing.

    PubMed

    Zhang, Mingzhen; Yang, Dapeng; Ren, Baiping; Wang, Dandan

    2013-07-01

    One important issue of current interest is the excited-state equilibrium for some ESITP dyes. However, so far, the information about the driving forces for excited-state equilibrium is very limited. In this work, the time-dependent density functional theory (TDDFT) method was employed to investigate the nature of the excited-state intramolecular proton transfer (ESIPT). The geometric structures, vibrational frequencies, frontier molecular orbitals (MOs) and the potential-energy curves for 1-hydroxy-11H-benzo[b]fluoren-11-one (HHBF) in the ground and the first singlet excited state were calculated. Analysis of the results shows that the intramolecular hydrogen bond of HHBF is strengthened from E to E*. Moreover, it is found that electron density swing between the proton acceptor and donor provides the driving forces for the forward and backward ESIPT, enabling the excited-state equilibrium to be established. Furthermore, we proposed that the photoexcitation and the interchange of position for electron-donating and electron-withdrawing groups are the main reasons for the electron density swing. The potential-energy curves suggest that the forward ESIPT and backward ESIPT may happen on the similar timescale, which is faster than the fluorescence decay of both E* and K* forms.

  10. Recoil ion charge state distribution following the beta(sup +) decay of {sup 21}Na

    SciTech Connect

    Scielzo, Nicholas D.; Freedman, Stuart J.; Fujikawa, Brian K.; Vetter, Paul A.

    2003-01-03

    The charge state distribution following the positron decay of 21Na has been measured, with a larger than expected fraction of the daughter 21Ne in positive charge states. No dependence on either the positron or recoil nucleus energy is observed. The data is compared to a simple model based on the sudden approximation. Calculations suggest a small but important contribution from recoil ionization has important consequences for precision beta decay correlation experiments detecting recoil ions.

  11. Charge-state-dependent energy loss of slow ions. II. Statistical atom model

    NASA Astrophysics Data System (ADS)

    Wilhelm, Richard A.; Möller, Wolfhard

    2016-05-01

    A model for charge-dependent energy loss of slow ions is developed based on the Thomas-Fermi statistical model of atoms. Using a modified electrostatic potential which takes the ionic charge into account, nuclear and electronic energy transfers are calculated, the latter by an extension of the Firsov model. To evaluate the importance of multiple collisions even in nanometer-thick target materials we use the charge-state-dependent potentials in a Monte Carlo simulation in the binary collision approximation and compare the results to experiment. The Monte Carlo results reproduce the incident charge-state dependence of measured data well [see R. A. Wilhelm et al., Phys. Rev. A 93, 052708 (2016), 10.1103/PhysRevA.93.052708], even though the experimentally observed charge exchange dependence is not included in the model.

  12. ARCHITECTURE OF A CHARGE-TRANSFER STATE REGULATING LIGHT HARVESTING IN A PLANT ANTENNA PROTEIN

    SciTech Connect

    Fleming, Graham; Ahn, Tae Kyu; Avenson, Thomas J.; Ballottari, Matteo; Cheng, Yuan-Chung; Niyogi, Krishna K.; Bassi, Roberto; Fleming, Graham R.

    2008-04-02

    Energy-dependent quenching of excess absorbed light energy (qE) is a vital mechanism for regulating photosynthetic light harvesting in higher plants. All of the physiological characteristics of qE have been positively correlated with charge-transfer between coupled chlorophyll and zeaxanthin molecules in the light-harvesting antenna of photosystem II (PSII). In this work, we present evidence for charge-transfer quenching in all three of the individual minor antenna complexes of PSII (CP29, CP26, and CP24), and we conclude that charge-transfer quenching in CP29 involves a de-localized state of an excitonically coupled chlorophyll dimer. We propose that reversible conformational changes in CP29 can `tune? the electronic coupling between the chlorophylls in this dimer, thereby modulating the energy of the chlorophylls-zeaxanthin charge-transfer state and switching on and off the charge-transfer quenching during qE.

  13. Imaging state-to-state reactive scattering in the Ar+ + H2 charge transfer reaction

    NASA Astrophysics Data System (ADS)

    Michaelsen, Tim; Bastian, Björn; Carrascosa, Eduardo; Meyer, Jennifer; Parker, David H.; Wester, Roland

    2017-07-01

    The charge transfer reaction of Ar+ with H2 and D2 has been investigated in an experiment combining crossed beams with three-dimensional velocity map imaging. Angle-differential cross sections for two collision energies have been obtained for both neutral species. We find that the product ions are highly internally excited. In the reaction with H2, the spin-orbit excited Ar+ state's coupling to the "resonant" vibrationally excited product H2+ (υ = 2) dominates for both investigated energies, in line with previous investigations. The observed angular distributions, however, show significantly less back-scattering than was found previously. Furthermore, we discovered that the product ions are highly rotationally excited. In the case of Ar+ reacting with D2, the energetically closest lying vibrational levels are not strictly preferred and higher-lying vibrational levels are also populated. For both species, the backward-scattered products show higher internal excitation.

  14. A Note on the Relationship between Temperature and Water Vapor in Quasi-Equilibrium and Climate States

    NASA Technical Reports Server (NTRS)

    Shie, C.-L.; Shie, C.-L.; Tao, W.-K.; Simpson, J.; Sui, C.-H.

    2005-01-01

    An ideal and simple formulation is successfully derived that well represents a quasi-linear relationship found between the domain-averaged water vapor, q (mm), and temperature, T (K), fields obtained from a series of quasi-equilibrium (long-term) simulations for the Tropics using the two-dimensional Goddard Cumulus Ensemble (GCE) model. Earlier model work showed that the forced maintenance of two different wind profiles in the Tropics leads to two different equilibrium states. Investigating this finding required investigation of the slope of the moisture-temperature relations, which turns out to be linear in the Tropics. The extra-tropical climate equilibriums become more complex, but insight on modeling sensitivity can be obtained by linear stepwise regression of the integrated temperature and humidity. A globally curvilinear moisture-temperature distribution, similar to the famous Clausius-Clapeyron curve (i.e., saturated water vapor pressure versus temperature), is then found in this study. Such a genuine finding clarifies that the dynamics are crucial to the climate (shown in the earlier work) but the thermodynamics adjust. The range of validity of this result is further examined herein. The GCE-modeled tropical domain-averaged q and T fields form a linearly-regressed "q-T" slope that genuinely resides within an ideal range of slopes obtained from the aforementioned formulation. A quantity (denoted as dC2/dC1) representing the derivative between the static energy densities due to temperature (C2) and water vapor (C1) for various quasi-equilibrium states can also be obtained. A dC2/dC1 value near unity obtained for the GCE-modeled tropical simulations implies that the static energy densities due to moisture and temperature only differ by a pure constant for various equilibrium states. An overall q-T relation also including extra-tropical regions is, however, found to have a curvilinear relationship. Accordingly, warm/moist regions favor change in water vapor

  15. High-sensitivity single NV magnetometry by spin-to-charge state mapping

    NASA Astrophysics Data System (ADS)

    Jaskula, Jean-Christophe; Shields, Brendan; Bauch, Erik; Lukin, Mikhail; Walsworth, Ronald; Trifonov, Alexei

    2015-05-01

    Nitrogen-Vacancy (NV) centers in diamond are atom-like quantum system in a solid state matrix whom its structure allows optical readout of the electronic spin. However, the optimal duration of optical readout is limited by a singlet state lifetime making single shot spin readout out of reach. On the other side, the NV center charge state readout can be extremely efficient (up to 99% fidelity) by using excitation at 594 nm. We will present a new method of spin readout utilizing a spin-depending photoionization process to map the electronic spin state of the NV onto the its charge state. Moreover, pre-selection on the charged state allows to minimize data acquisition time. This scheme improves single NV AC magnetometry by a factor of 5 and will benefit other single NV center experiments as well.

  16. Charge transfer state versus hot exciton dissociation in polymer-fullerene blended solar cells.

    PubMed

    Lee, Jiye; Vandewal, Koen; Yost, Shane R; Bahlke, Matthias E; Goris, Ludwig; Baldo, Marc A; Manca, Jean V; Van Voorhis, Troy

    2010-09-01

    We examine the significance of hot exciton dissociation in two archetypical polymer-fullerene blend solar cells. Rather than evolving through a bound charge transfer state, hot processes are proposed to convert excitons directly into free charges. But we find that the internal quantum yields of carrier photogeneration are similar for both excitons and direct excitation of charge transfer states. The internal quantum yield, together with the temperature dependence of the current-voltage characteristics, is consistent with negligible impact from hot exciton dissociation.

  17. Production of multiply charge-state ions in a multicusp ion source

    NASA Astrophysics Data System (ADS)

    Williams, M. D.; deVries, G. J.; Gough, R. A.; Leung, K. N.; Monroy, M.

    1996-03-01

    High charge state ion beams are commonly used in atomic and nuclear physics experiments. Multiply charged ions are normally produced in an ECR or in an EBIS. Multicusp generators can confine primary electrons very efficiently. Therefore, the electrical and gas efficiencies of these devices are high. Since the magnetic cusp fields are localized near the chamber wall, large volumes of uniform and high density plasmas can be obtained at low pressure, conditions favorable for the formation of multiply charged state ions. Attempts have been made at LBNL to generate multiply charged ion beams by employing a 25-cm diam by 25-cm long multicusp source. Experimental results demonstrated that charge states as high as 7+ can be obtained with argon or xenon plasmas. Multiply charged metallic ions such as tungsten and titanium have also been successfully formed in the multicusp source by evaporation and sputtering processes. In order to extend the charge state to higher values, a novel technique of injecting high energy electrons into the source plasma is proposed. If this is successful, the multicusp source will become very useful for radioactive beam accelerators, ion implantation, and nuclear physics applications.

  18. Cumulants and large deviations of the current through non-equilibrium steady states

    NASA Astrophysics Data System (ADS)

    Bodineau, Thierry; Derrida, Bernard

    2007-06-01

    Using a generalisation of detailed balance for systems maintained out of equilibrium by contact with 2 reservoirs at unequal temperatures or at unequal densities, one can recover the fluctuation theorem for the large deviation function of the current. For large diffusive systems, we show how the large deviation function of the current can be computed using a simple additivity principle. The validity of this additivity principle and the occurrence of phase transitions are discussed in the framework of the macroscopic fluctuation theory. To cite this article: T. Bodineau, B. Derrida, C. R. Physique 8 (2007).

  19. Calculation of NARM's equilibrium with Peng-Robinson equation of state

    NASA Astrophysics Data System (ADS)

    Li, Tingxun; Guo, Kaihua; Wang, Ruzhu; Fan, Shuanshi

    2001-04-01

    The liquid molar volumes of nonazeotropic refrigerant mixtures (NARM), calculated with Peng Robinson (PR) equation, were compared with vapor -liquid equilibrium experimental data in this paper. Provided with co-reaction coefficient k ij , the discrepancies of liquid molar volume data for R22+R114 and R22+R142b using PR equation are 7.7% and 8.1%, respectively. When HBT (Hankinson-Brobst-Thomson) equation was joined with PR equation, the deviations are reduced to less than 1.5% for both R22+R114 and R22+R142b.

  20. Anomalous charge and negative-charge-transfer insulating state in cuprate chain compound KCuO2

    NASA Astrophysics Data System (ADS)

    Choudhury, D.; Rivero, P.; Meyers, D.; Liu, X.; Cao, Y.; Middey, S.; Whitaker, M. J.; Barraza-Lopez, S.; Freeland, J. W.; Greenblatt, M.; Chakhalian, J.

    2015-11-01

    Using a combination of x-ray absorption spectroscopy (XAS) experiments and first-principles calculations, we demonstrate that insulating KCuO2 contains Cu in an unusually high formal 3+ valence state, and the ligand-to-metal (O-to-Cu) charge-transfer energy is intriguingly negative (Δ ˜-1.5 eV) and has a dominant (˜60 % ) ligand-hole character in the ground state akin to the high Tc cuprate Zhang-Rice state. Unlike most other formal Cu3 + compounds, the Cu 2 p XAS spectra of KCuO2 exhibit pronounced 3 d8 (Cu3 +) multiplet structures, which account for ˜40 % of its ground state wave function. Ab initio calculations elucidate the origin of the band gap in KCuO2 as arising primarily from strong intracluster Cu 3 d -O 2 p hybridizations (tpd); the value of the band gap decreases with a reduced value of tpd. Further, unlike conventional negative-charge-transfer insulators, the band gap in KCuO2 persists even for vanishing values of Coulomb repulsion U , underscoring the importance of single-particle band-structure effects connected to the one-dimensional nature of the compound.

  1. Incommensurate charge ordered states in the t–t‧–J model

    NASA Astrophysics Data System (ADS)

    Choubey, Peayush; Tu, Wei-Lin; Lee, Ting-Kuo; Hirschfeld, P. J.

    2017-01-01

    We study the incommensurate charge ordered states in the t{--}{t}\\prime {--}J model using the Gutzwiller mean field theory on large systems. In particular, we explore the properties of incommensurate charge modulated states referred to as nodal pair density waves (nPDW) in the literature. nPDW states intertwine site and bond charge order with modulated d-wave pair order, and are characterized by a nonzero amplitude of uniform pairing; they also manifest a dominant intra-unit cell d-density wave form factor. To compare with a recent scanning tunneling microscopy (STM) study (Hamidian et al 2015 Nat. Phys. 12 150) of the cuprate superconductor BSCCO-2212, we compute the continuum local density of states (LDOS) at a typical STM tip height using the Wannier function based approach. By Fourier transforming Cu and O sub-lattice LDOS we also obtain bias-dependent intra-unit cell form factors and spatial phase difference. We find that in the nPDW state the behavior of form factors and spatial phase difference as a function of energy agrees remarkably well with the experiment.This is in contrast to commensurate charge modulated states, which we show do not agree with experiment. We propose that the nPDW states are good candidates for the charge density wave phase observed in the superconducting state of underdoped cuprates.

  2. Processing and charge state engineering of MoOx

    NASA Astrophysics Data System (ADS)

    Martín-Luengo, Aitana Tarazaga; Köstenbauer, Harald; Winkler, Jörg; Bonanni, Alberta

    2017-01-01

    The effects of wet chemical processing employed in device fabrication standards are studied on molybdenum oxide (MoOx) ultra-thin films. We have combined x-ray photoelectron spectroscopy (XPS), angle resolved XPS and x-ray reflectivity to gain insight into the changes in composition, structure and electronic states upon treatment of films with different initial stoichiometry prepared by reactive sputtering. Our results show significant reduction effects associated with the development of gap states in MoOx, as well as changes in the composition and structure of the films, systematically correlated with the initial oxidation state of Mo.

  3. Predicting equilibrium states with Reynolds stress closures in channel flow and homogeneous shear flow

    NASA Technical Reports Server (NTRS)

    Abid, R.; Speziale, C. G.

    1992-01-01

    Turbulent channel flow and homogeneous shear flow have served as basic building block flows for the testing and calibration of Reynolds stress models. A direct theoretical connection is made between homogeneous shear flow in equilibrium and the log-layer of fully-developed turbulent channel flow. It is shown that if a second-order closure model is calibrated to yield good equilibrium values for homogeneous shear flow it will also yield good results for the log-layer of channel flow provided that the Rotta coefficient is not too far removed from one. Most of the commonly used second-order closure models introduce an ad hoc wall reflection term in order to mask deficient predictions for the log-layer of channel flow that arise either from an inaccurate calibration of homogeneous shear flow or from the use of a Rotta coefficient that is too large. Illustrative model calculations are presented to demonstrate this point which has important implications for turbulence modeling.

  4. 20 CFR 416.2161 - Charges to States.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... eligibility determinations. (3) The State must pay our full additional cost for statistical or other studies... for Medicaid purposes and for statistical or other studies and any other services....

  5. Minimal transition state charge stabilization of the oxyanion during peptide bond formation by the ribosome.

    PubMed

    Carrasco, Nicolas; Hiller, David A; Strobel, Scott A

    2011-12-06

    Peptide bond formation during ribosomal protein synthesis involves an aminolysis reaction between the aminoacyl α-amino group and the carbonyl ester of the growing peptide via a transition state with a developing negative charge, the oxyanion. Structural and molecular dynamic studies have suggested that the ribosome may stabilize the oxyanion in the transition state of peptide bond formation via a highly ordered water molecule. To biochemically investigate this mechanistic hypothesis, we estimated the energetic contribution to catalytic charge stabilization of the oxyanion using a series of transition state mimics that contain different charge distributions and hydrogen bond potential on the functional group mimicking the oxyanion. Inhibitors containing an oxyanion mimic that carried a neutral charge and a mimic that preserved the negative charge but could not form hydrogen bonds had less than a 3-fold effect on inhibitor binding affinity. These observations argue that the ribosome provides minimal transition state charge stabilization to the oxyanion during peptide bond formation via the water molecule. This is in contrast to the substantial level of oxyanion stabilization provided by serine proteases. This suggests that the oxyanion may be neutralized via a proton shuttle, resulting in an uncharged transition state.

  6. An Ab Initio Exciton Model Including Charge-Transfer Excited States

    DOE PAGES

    Li, Xin; Parrish, Robert M.; Liu, Fang; ...

    2017-06-15

    Here, the Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited statesmore » and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.« less

  7. Negative velocity fluctuations and non-equilibrium fluctuation relation for a driven high critical current vortex state.

    PubMed

    Bag, Biplab; Shaw, Gorky; Banerjee, S S; Majumdar, Sayantan; Sood, A K; Grover, A K

    2017-07-17

    Under the influence of a constant drive the moving vortex state in 2H-NbS2 superconductor exhibits a negative differential resistance (NDR) transition from a steady flow to an immobile state. This state possesses a high depinning current threshold ([Formula: see text]) with unconventional depinning characteristics. At currents well above [Formula: see text], the moving vortex state exhibits a multimodal velocity distribution which is characteristic of vortex flow instabilities in the NDR regime. However at lower currents which are just above [Formula: see text], the velocity distribution is non-Gaussian with a tail extending to significant negative velocity values. These unusual negative velocity events correspond to vortices drifting opposite to the driving force direction. We show that this distribution obeys the Gallavotti-Cohen Non-Equilibrium Fluctuation Relation (GC-NEFR). Just above [Formula: see text], we also find a high vortex density fluctuating driven state not obeying the conventional GC-NEFR. The GC-NEFR analysis provides a measure of an effective energy scale (E eff ) associated with the driven vortex state. The E eff corresponds to the average energy dissipated by the fluctuating vortex state above [Formula: see text]. We propose the high E eff value corresponds to the onset of high energy dynamic instabilities in this driven vortex state just above [Formula: see text].

  8. Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

    NASA Astrophysics Data System (ADS)

    Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.; Ratner, Mark A.

    2008-12-01

    This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

  9. Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization.

    PubMed

    Subotnik, Joseph E; Yeganeh, Sina; Cave, Robert J; Ratner, Mark A

    2008-12-28

    This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

  10. Dominant role of local dipolar interactions in phosphate binding to a receptor cleft with an electronegative charge surface: equilibrium, kinetic, and crystallographic studies.

    PubMed Central

    Ledvina, P. S.; Tsai, A. L.; Wang, Z.; Koehl, E.; Quiocho, F. A.

    1998-01-01

    Stringent specificity and complementarity between the receptor, a periplasmic phosphate-binding protein (PBP) with a two-domain structure, and the completely buried and dehydrated phosphate are achieved by hydrogen bonding or dipolar interactions. We recently found that the surface charge potential of the cleft between the two domains that contains the anion binding site is intensely electronegative. This novel finding prompted the study reported here of the effect of ionic strength on the equilibrium and rapid kinetics of phosphate binding. To facilitate this study, Ala197, located on the edge of the cleft, was replaced by a Trp residue (A197W PBP) to generate a fluorescence reporter group. The A197W PBP-phosphate complex retains wild-type Kd and X-ray structure beyond the replacement residue. The Kd (0.18 microM) at no salt is increased by 20-fold at greater than 0.30 M NaCl. Stopped-flow fluorescence kinetic studies indicate a two-step binding process: (1) The phosphate (L) binds, at near diffusion-controlled rate, to the open cleft form (Po) of PBP to produce an intermediate, PoL. This rate decreases with increasing ionic strength. (2) The intermediate isomerizes to the closed-conformation form, PcL. The results indicate that the high specificity, affinity, and rate of phosphate binding are not influenced by the noncomplementary electronegative surface potential of the cleft. That binding depends almost entirely on local dipolar interactions with the receptor has important ramification in electrostatic interactions in protein structures and in ligand recognition. PMID:9865949

  11. Dominant role of local dipolar interactions in phosphate binding to a receptor cleft with an electronegative charge surface: equilibrium, kinetic, and crystallographic studies.

    PubMed

    Ledvina, P S; Tsai, A L; Wang, Z; Koehl, E; Quiocho, F A

    1998-12-01

    Stringent specificity and complementarity between the receptor, a periplasmic phosphate-binding protein (PBP) with a two-domain structure, and the completely buried and dehydrated phosphate are achieved by hydrogen bonding or dipolar interactions. We recently found that the surface charge potential of the cleft between the two domains that contains the anion binding site is intensely electronegative. This novel finding prompted the study reported here of the effect of ionic strength on the equilibrium and rapid kinetics of phosphate binding. To facilitate this study, Ala197, located on the edge of the cleft, was replaced by a Trp residue (A197W PBP) to generate a fluorescence reporter group. The A197W PBP-phosphate complex retains wild-type Kd and X-ray structure beyond the replacement residue. The Kd (0.18 microM) at no salt is increased by 20-fold at greater than 0.30 M NaCl. Stopped-flow fluorescence kinetic studies indicate a two-step binding process: (1) The phosphate (L) binds, at near diffusion-controlled rate, to the open cleft form (Po) of PBP to produce an intermediate, PoL. This rate decreases with increasing ionic strength. (2) The intermediate isomerizes to the closed-conformation form, PcL. The results indicate that the high specificity, affinity, and rate of phosphate binding are not influenced by the noncomplementary electronegative surface potential of the cleft. That binding depends almost entirely on local dipolar interactions with the receptor has important ramification in electrostatic interactions in protein structures and in ligand recognition.

  12. Application of equilibrium chemistry and the Williamsburg equation of state to HMX-based explosives

    NASA Astrophysics Data System (ADS)

    Braithwaite, M.; Swift, D. C.

    1999-06-01

    Thermodynamic equations of state have been demonstrated to give reasonable predictions of the species and states in the reaction products of energetic materials. The Williamsburg is a physically-based algebraic form for an equation of state. The Williamsburg is being used to interpolate and extrapolate a wide-ranging equation of state from a smaller set of chemical calculations of HMX-based explosives. These equations of state will be compared with experiments on explosive performance. Extensions to the Williamsburg form, necessary to treat processes such as carbon condensation in TATB-based explosives, will be discussed.

  13. Characterization of Final State Interaction Strength in Plastic Scintillator by Muon-Neutrino Charged Current Charged Pion Production

    SciTech Connect

    Eberly, Brandon M.

    2014-01-01

    Precise knowledge of neutrino-nucleus interactions is increasingly important as neutrino oscillation measurements transition into the systematics-limited era. In addition to modifying the initial interaction, the nuclear medium can scatter and absorb the interaction by-products through final state interactions, changing the types and kinematic distributions of particles seen by the detector. Recent neutrino pion production data from MiniBooNE is inconsistent with the final state interaction strength predicted by models and theoretical calculations, and some models fit best to the MiniBooNE data only after removing final state interactions entirely. This thesis presents a measurement of dσ/dTπ and dσ/dθπ for muon-neutrino charged current charged pion production in the MINER A scintillator tracker. MINER A is a neutrino-nucleus scattering experiment installed in the few-GeV NuMI beam line at Fermilab. The analysis is limited to neutrino energies between 1.5-10 GeV. Dependence on invariant hadronic mass W is studied through two versions of the analysis that impose the limits W < 1.4 GeV and W < 1.8 GeV. The lower limit on W increases compatibility with the MiniBooNE pion data. The shapes of the differential cross sections, which depend strongly on the nature of final state interactions, are compared to Monte Carlo and theoretical predictions. It is shown that the measurements presented in this thesis favor models that contain final state interactions. Additionally, a variety of neutrino-nucleus interaction models are shown to successfully reproduce the thesis measurements, while simultaneously failing to describe the shape of the MiniBooNE data.

  14. Charge state distribution of anomalous oxygen ions in low Earth orbit during solar quiescence.

    PubMed

    Marenny, A M; Guertzen, G P; Nymmik, R A

    1990-01-01

    A new method of evaluating the charge state distribution of cosmic ray heavy ions, using a measured ratio of particle fluxes observed in two different satellite orbits passing through the Earth's magnetosphere, is described. The measurements of heavy ions were performed simultaneously on the Cosmos 1882 (orbital inclination 82 degrees) and Cosmos 1887 (inclination 62.3 degrees) satellites during September-October 1987. Solid state nuclear track detector stacks were used for the registration of C, N, O and heavier ions. After comparing the data of the two experiments with theoretical calculations, the charge state of galactic and anomalous heavy ions was derived.

  15. Control of Andreev bound state population and related charge-imbalance effect.

    PubMed

    Riwar, Roman-Pascal; Houzet, Manuel; Meyer, Julia S; Nazarov, Yuli V

    2015-03-11

    Motivated by recent experimental research, we study a superconducting constriction subject to a dc and ac phase bias. We consider the processes whereby the ac drive promotes one quasiparticle from an Andreev bound state to a delocalized state outside the superconducting gap. We demonstrate that with these processes one can control the population of the Andreev bound states in the constriction. We stress an interesting charge asymmetry of these processes that may produce a charge imbalance of accumulated quasiparticles, which depends on the phase.

  16. Spatial-symmetry-induced dark states and charge trapping effects in the coupled quantum dots

    SciTech Connect

    Maslova, N. S.; Mantsevich, V. N.; Arseev, P. I.

    2016-06-15

    In a system of N interacting single-level quantum dots (QDs), we study the relaxation dynamics and the current–voltage characteristics determined by symmetry properties of the QD arrangement. Different numbers of dots, initial charge configurations, and various coupling regimes to reservoirs are considered. We reveal that effective charge trapping occurs for particular regimes of coupling to the reservoir when more than two dots form a ring structure with the C{sub N} spatial symmetry. We reveal that the effective charge trapping caused by the C{sub N} spatial symmetry of N coupled QDs depends on the number of dots and the way of coupling to the reservoirs. We demonstrate that the charge trapping effect is directly connected with the formation of dark states, which are not coupled to reservoirs due to the system spatial symmetry C{sub N}. We also reveal the symmetry blockade of the tunneling current caused by the presence of dark states.

  17. Isolating Protein Charge State Reduction in Electrospray Droplets Using Femtosecond Laser Vaporization

    NASA Astrophysics Data System (ADS)

    Karki, Santosh; Sistani, Habiballah; Archer, Jieutonne J.; Shi, Fengjian; Levis, Robert J.

    2017-01-01

    Charge state distributions are measured using mass spectrometry for both native and denatured cytochrome c and myoglobin after laser vaporization from the solution state into an electrospray (ES) plume consisting of a series of solution additives differing in gas-phase basicity. The charge distribution depends on both the pH of the protein solution prior to laser vaporization and the gas-phase basicity of the solution additive employed in the ES solvent. Cytochrome c (myoglobin) prepared in solutions with pH of 7.0, 2.6, and 2.3 resulted in the average charge state distribution (Zavg) of 7.0 ± 0.1 (8.2 ± 0.1), 9.7 ± 0.2 (14.5 ± 0.3), and 11.6 ± 0.3 (16.4 ± 0.1), respectively, in ammonium formate ES solvent. The charge distribution shifted from higher charge states to lower charge states when the ES solvent contained amines additives with higher gas-phase basicity. In the case of triethyl ammonium formate, Zavg of cytochrome c (myoglobin) prepared in solutions with pH of 7.0, 2.6, and 2.3 decreased to 4.9 (5.7), 7.4 ± 0.2 (9.6 ± 0.3), and 7.9 ± 0.3 (9.8 ± 0.2), respectively. The detection of a charge state distribution corresponding to folded protein after laser vaporized, acid-denatured protein interacts with the ES solvent containing ammonium formate, ammonium acetate, triethyl ammonium formate, and triethyl ammonium acetate suggests that at least a part of protein population folds within the electrospray droplet on a millisecond timescale.

  18. Isolating Protein Charge State Reduction in Electrospray Droplets Using Femtosecond Laser Vaporization

    NASA Astrophysics Data System (ADS)

    Karki, Santosh; Sistani, Habiballah; Archer, Jieutonne J.; Shi, Fengjian; Levis, Robert J.

    2017-03-01

    Charge state distributions are measured using mass spectrometry for both native and denatured cytochrome c and myoglobin after laser vaporization from the solution state into an electrospray (ES) plume consisting of a series of solution additives differing in gas-phase basicity. The charge distribution depends on both the pH of the protein solution prior to laser vaporization and the gas-phase basicity of the solution additive employed in the ES solvent. Cytochrome c (myoglobin) prepared in solutions with pH of 7.0, 2.6, and 2.3 resulted in the average charge state distribution (Zavg) of 7.0 ± 0.1 (8.2 ± 0.1), 9.7 ± 0.2 (14.5 ± 0.3), and 11.6 ± 0.3 (16.4 ± 0.1), respectively, in ammonium formate ES solvent. The charge distribution shifted from higher charge states to lower charge states when the ES solvent contained amines additives with higher gas-phase basicity. In the case of triethyl ammonium formate, Zavg of cytochrome c (myoglobin) prepared in solutions with pH of 7.0, 2.6, and 2.3 decreased to 4.9 (5.7), 7.4 ± 0.2 (9.6 ± 0.3), and 7.9 ± 0.3 (9.8 ± 0.2), respectively. The detection of a charge state distribution corresponding to folded protein after laser vaporized, acid-denatured protein interacts with the ES solvent containing ammonium formate, ammonium acetate, triethyl ammonium formate, and triethyl ammonium acetate suggests that at least a part of protein population folds within the electrospray droplet on a millisecond timescale.

  19. New Estimates of Inferred Ionic Charge States for Solar Energetic Particle Events with ACE and STEREO

    NASA Astrophysics Data System (ADS)

    Labrador, A. W.; Sollitt, L. S.; Cohen, C. M.; Cummings, A. C.; Leske, R. A.; Mason, G. M.; Mewaldt, R. A.; Stone, E.; von Rosenvinge, T. T.; Wiedenbeck, M. E.

    2012-12-01

    Solar energetic particle (SEP) mean ionic charge states can depend on source temperatures and populations (e.g. seed populations) and conditions during acceleration and transport such as stripping. Multi-spacecraft observations of charge states from widely separated spacecraft may reveal evidence for seed populations that vary with longitude. In this presentation, we report new estimates of inferred high energy ionic charge states using the Sollitt et al. (2008) method that fits SEP energy-dependent decay times for SEP event elements to derive mean charge states. In the method, intensity decay times during SEP events are fitted for each element for various energies, and then the energy dependence of the decay times is fitted for each element. Finally, charge-to-mass ratios relative to that of a calibration element (carbon in this case) are obtained, and when Q(C)=5.9 is assumed for calibration, mean charge states for other elements can be inferred. Previously, ACE/SIS and ACE/ULEIS data were applied to three SEP events (Nov. 6, 1997; Nov. 4, 2001; Apr. 21, 2002) with this method, and last year, we reported new results for the Dec. 6, 2006 SEP event compatible with SAMPEX/MAST results. Additional work continues to generalize and extend the software to use publicly available online data from ACE and the two STEREO spacecraft. Energy ranges are those covered by the instruments on ACE (e.g. reference element C at <.1 MeV/nuc from ULEIS to ~64 MeV/nuc from SIS) and on STEREO (e.g. C at 3.2 - 33 MeV/nuc from LET). Initial candidate SEP events for multi-spacecraft charge state estimates are those of Mar. 8, 2011, Mar. 21, 2011, Jan. 24, 2012, and Mar. 4, 2012. Results from events observed by single spacecraft may also be reported.

  20. Charging of a conducting sphere in a weakly ionized collisional plasma: Temporal dynamics and stationary state

    NASA Astrophysics Data System (ADS)

    Grach, V. S.; Garasev, M. A.

    2015-07-01

    We consider the interaction of a isolated conducting sphere with a collisional weakly ionized plasma in an external field. We assume that the plasma consists of two species of ions neglecting of electrons. We take into account charging of the sphere due to sedimentation of plasma ions on it, the field of the sphere charge and the space charge, as well as recombination and molecular diffusion. The nonstationary problem of interaction of the sphere with the surrounding plasma is solved numerically. The temporal dynamics of the sphere charge and plasma perturbations is analyzed, as well as the properties of the stationary state. It is shown that the duration of transient period is determined by the recombination time and by the reverse conductivity of ions. The temporal dynamics of the sphere charge and plasma perturbations is determined by the intensity of recombination processes relative to the influence of the space charge field and diffusion. The stationary absolute value of the sphere charge increases linearly with the external electric field, decreases with the relative intensity of recombination processes and increases in the presence of substantial diffusion. The scales of the perturbed region in the plasma are determined by the radius of the sphere, the external field, the effect of diffusion, and the relative intensity of recombination processes. In the limiting case of the absence of molecular diffusion and a strong external field, the properties of the stationary state coincide with those obtained earlier as a result of approximate solution.

  1. Charge state separation for protein applications using a quadrupole time-of-flight mass spectrometer.

    PubMed

    Chernushevich, I V; Fell, L M; Bloomfield, N; Metalnikov, P S; Loboda, A V

    2003-01-01

    A novel method for separating ions according to their charge state using a quadrupole time-of-flight mass spectrometer is presented. The benefits of charge state separation are particularly apparent in protein identification applications at low femtomole concentration levels, where in conventional TOF MS spectra peptide ions are often lost in a sea of chemical noise. When doubly and triply charged tryptic peptide ions need to be filtered from singly charged background ions, the latter are suppressed by two to three orders of magnitude, while from 10-50% of multiply charged ions remain. The suppression of chemical noise reduces the need for chromatography and can make this experimental approach the electrospray equivalent of conventional MALDI peptide maps. If unambiguous identification cannot be achieved, MS/MS experiments are performed on the precursor ions identified through charge separation, while the previously described Q2-trapping duty cycle enhancement is tuned for approximately 1.4 of the precursor m/z to enhance intensities of ions with m/z values above that of the precursor. The resulting product ion spectra contain few fragments of impurities and provide quick and unambiguous identification through database search. The multiple charge separation technique requires minimal tuning and may become a useful tool for analysis of complex mixtures.

  2. Charging of a conducting sphere in a weakly ionized collisional plasma: Temporal dynamics and stationary state

    SciTech Connect

    Grach, V. S. Garasev, M. A.

    2015-07-15

    We consider the interaction of a isolated conducting sphere with a collisional weakly ionized plasma in an external field. We assume that the plasma consists of two species of ions neglecting of electrons. We take into account charging of the sphere due to sedimentation of plasma ions on it, the field of the sphere charge and the space charge, as well as recombination and molecular diffusion. The nonstationary problem of interaction of the sphere with the surrounding plasma is solved numerically. The temporal dynamics of the sphere charge and plasma perturbations is analyzed, as well as the properties of the stationary state. It is shown that the duration of transient period is determined by the recombination time and by the reverse conductivity of ions. The temporal dynamics of the sphere charge and plasma perturbations is determined by the intensity of recombination processes relative to the influence of the space charge field and diffusion. The stationary absolute value of the sphere charge increases linearly with the external electric field, decreases with the relative intensity of recombination processes and increases in the presence of substantial diffusion. The scales of the perturbed region in the plasma are determined by the radius of the sphere, the external field, the effect of diffusion, and the relative intensity of recombination processes. In the limiting case of the absence of molecular diffusion and a strong external field, the properties of the stationary state coincide with those obtained earlier as a result of approximate solution.

  3. Detection and control of charge states in a quintuple quantum dot

    PubMed Central

    Ito, Takumi; Otsuka, Tomohiro; Amaha, Shinichi; Delbecq, Matthieu R.; Nakajima, Takashi; Yoneda, Jun; Takeda, Kenta; Allison, Giles; Noiri, Akito; Kawasaki, Kento; Tarucha, Seigo

    2016-01-01

    A semiconductor quintuple quantum dot with two charge sensors and an additional contact to the center dot from an electron reservoir is fabricated to demonstrate the concept of scalable architecture. This design enables formation of the five dots as confirmed by measurements of the charge states of the three nearest dots to the respective charge sensor. The gate performance of the measured stability diagram is well reproduced by a capacitance model. These results provide an important step towards realizing controllable large scale multiple quantum dot systems. PMID:27974792

  4. Cathode material comparison of thermal runaway behavior of Li-ion cells at different state of charges including over charge

    NASA Astrophysics Data System (ADS)

    Mendoza-Hernandez, Omar Samuel; Ishikawa, Hiroaki; Nishikawa, Yuuki; Maruyama, Yuki; Umeda, Minoru

    2015-04-01

    The analysis of Li-ion secondary cells under outstanding conditions, as overcharge and high temperatures, is important to determine thermal abuse characteristics of electroactive materials and precise risk assessments on Li-ion cells. In this work, the thermal runaway behavior of LiCoO2 and LiMn2O4 cathode materials were compared at different state of charges (SOCs), including overcharge, by carrying out accelerating rate calorimetry (ARC) measurements using 18650 Li-ion cells. Onset temperatures of self-heating reactions and thermal runaway behavior were identified, and by using these onset points thermal mapping plots were made. We were able to identify non-self-heating, self-heating and thermal runaway regions as a function of state of charge and temperature. The cell using LiMn2O4 cathode material was found to be more thermally stable than the cell using LiCoO2. In parallel with the ARC measurements, the electrochemical behavior of the cells was monitored by measuring the OCV and internal resistance of the cells. The electrochemical behavior of the cells showed a slightly dependency on SOC.

  5. Decay of Bloch oscillations in the charge-density-wave ordered phase of an all electronic charge density wave state

    NASA Astrophysics Data System (ADS)

    Matveev, Oleg; Shvaika, Andrij; Devereaux, Thomas; Freericks, James

    The charge-density-wave phase of the Falicov-Kimball model displays a number of anomalous behavior including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field. Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for this nonlinear response. We examine both the current and the order parameter of the conduction electrons as the ordered system is driven by a dc electric field. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, Lviv, Ukraine.

  6. Performance characteristics of a battery charger and state-of-charge indicator

    NASA Technical Reports Server (NTRS)

    Edwards, D.; Klein, J.

    1984-01-01

    A battery charge/state of charge indicator (BC/SCI) system for electric vehicle use was developed. The original and subsequent objectives for the BC/SCI and the rationale for those objectives are described. The requirements generated from the objectives are listed and a description of the BC/SCI is provided. The power section problem, the tests, and the test results are discussed.

  7. Allosteric equilibrium model explains steady-state coupling of beta-adrenergic receptors to adenylate cyclase in turkey erythrocyte membranes.

    PubMed Central

    Ugur, O; Onaran, H O

    1997-01-01

    We used a simple experimental approach to clarify some contradictory predictions of the collision coupling and equilibrium models (e.g. ternary complex, two-state ternary complex or quinternary complex), which describe G-protein-mediated beta-adrenergic receptor signalling in essentially different manners. Analysis of the steady-state coupling of beta-adrenoceptors to adenylate cyclase in turkey erythrocyte membranes showed that: (1) in the absence of an agonist, Gpp(NH)p (a hydrolysis-resistant analogue of GTP) can activate adenylate cyclase very slowly; (2) this activity reaches a steady state in approx. 5 h, the extent of activity depending on the concentration of the nucleotide; (3) isoprenaline-activated steady-state adenylate cyclase can be inactivated by propranolol (a competitive antagonist that relaxes the receptor activation), in the presence of Gpp(NH)p (which provides a virtual absence of GTPase) and millimolar concentrations of Mg2+ (the rate of this inactivation is relatively fast); (4) increasing the concentration of Gpp(NH)p can saturate the steady-state activity of adenylate cyclase. The saturated enzyme activity was lower than that induced by isoprenaline under the same conditions. This additional agonist-induced activation was reversible. In the light of these results, we conclude that agonist can also activate the guanine nucleotide-saturated system in the absence of GTPase by a mechanism other than guanine nucleotide exchange. We explain these phenomena in the framework of a quinternary complex model as an agonist-induced and receptor-mediated dissociation of guanine nucleotide-saturated residual heterotrimer, the equilibrium concentration of which is not necessarily zero. These results, which suggest a continuous interaction between receptor and G-protein, can hardly be accommodated by the collision coupling model that was originally suggested for the present experimental system and then applied to many other G-protein systems. Therefore we

  8. Allosteric equilibrium model explains steady-state coupling of beta-adrenergic receptors to adenylate cyclase in turkey erythrocyte membranes.

    PubMed

    Ugur, O; Onaran, H O

    1997-05-01

    We used a simple experimental approach to clarify some contradictory predictions of the collision coupling and equilibrium models (e.g. ternary complex, two-state ternary complex or quinternary complex), which describe G-protein-mediated beta-adrenergic receptor signalling in essentially different manners. Analysis of the steady-state coupling of beta-adrenoceptors to adenylate cyclase in turkey erythrocyte membranes showed that: (1) in the absence of an agonist, Gpp(NH)p (a hydrolysis-resistant analogue of GTP) can activate adenylate cyclase very slowly; (2) this activity reaches a steady state in approx. 5 h, the extent of activity depending on the concentration of the nucleotide; (3) isoprenaline-activated steady-state adenylate cyclase can be inactivated by propranolol (a competitive antagonist that relaxes the receptor activation), in the presence of Gpp(NH)p (which provides a virtual absence of GTPase) and millimolar concentrations of Mg2+ (the rate of this inactivation is relatively fast); (4) increasing the concentration of Gpp(NH)p can saturate the steady-state activity of adenylate cyclase. The saturated enzyme activity was lower than that induced by isoprenaline under the same conditions. This additional agonist-induced activation was reversible. In the light of these results, we conclude that agonist can also activate the guanine nucleotide-saturated system in the absence of GTPase by a mechanism other than guanine nucleotide exchange. We explain these phenomena in the framework of a quinternary complex model as an agonist-induced and receptor-mediated dissociation of guanine nucleotide-saturated residual heterotrimer, the equilibrium concentration of which is not necessarily zero. These results, which suggest a continuous interaction between receptor and G-protein, can hardly be accommodated by the collision coupling model that was originally suggested for the present experimental system and then applied to many other G-protein systems. Therefore we

  9. Large-scale variations of solar wind elemental composition and charge states with heliospheric latitude

    NASA Technical Reports Server (NTRS)

    Woch, J.; Wilken, B.; Livi, S.; von Steiger, R.; Geiss, J.; Gloeckler, G.

    1995-01-01

    The Solar Wind Ion Composition Spectrometer (SWICS) onboard Ulysses allows determination of the elemental composition of the solar wind and the charge states of all major solar wind ion species. Ulysses left the ecliptic plane in early 1992, crossed the Sun's south polar region in late 1994 and made a fast approach back towards the ecliptic in the first half of 1995. Data from this period were investigated for long-term variations in the solar wind composition. At midlatitudes Ulysses encountered periodically the fast solar wind stream emerging from the south coronal hole. As a consequence, dramatic variations in the charge-states arise, between high charge-states dominating in the current sheet solar wind and low charge states in the coronal hole stream. However, the initial analysis indicates that from midlatitudes onwards, with Ulysses permanently immersed in the coronal hole stream, the charge state and elemental abundance ratios of the major solar wind ion species stayed essentially constant. This implies that the temperature profile in the coronal hole at solar wind source altitudes exhibit no variation with solar latitude. It confirms that the south coronal hole is essentially unstructured down to scale lengths of several degrees in solar latitude.

  10. A vacuum spark ion source: High charge state metal ion beams

    NASA Astrophysics Data System (ADS)

    Yushkov, G. Yu.; Nikolaev, A. G.; Oks, E. M.; Frolova, V. P.

    2016-02-01

    High ion charge state is often important in ion beam physics, among other reasons for the very practical purpose that it leads to proportionately higher ion beam energy for fixed accelerating voltage. The ion charge state of metal ion beams can be increased by replacing a vacuum arc ion source by a vacuum spark ion source. Since the voltage between anode and cathode remains high in a spark discharge compared to the vacuum arc, higher metal ion charge states are generated which can then be extracted as an ion beam. The use of a spark of pulse duration less than 10 μs and with current up to 10 kA allows the production of ion beams with current of several amperes at a pulse repetition rate of up to 5 pps. We have demonstrated the formation of high charge state heavy ions (bismuth) of up to 15 + and a mean ion charge state of more than 10 +. The physics and techniques of our vacuum spark ion source are described.

  11. Modulation of nitrogen vacancy charge state and fluorescence in nanodiamonds using electrochemical potential

    NASA Astrophysics Data System (ADS)

    Karaveli, Sinan; Gaathon, Ophir; Wolcott, Abraham; Sakakibara, Reyu; Shemesh, Or A.; Peterka, Darcy S.; Boyden, Edward S.; Owen, Jonathan S.; Yuste, Rafael; Englund, Dirk

    2016-04-01

    The negatively charged nitrogen vacancy (NV-) center in diamond has attracted strong interest for a wide range of sensing and quantum information processing applications. To this end, recent work has focused on controlling the NV charge state, whose stability strongly depends on its electrostatic environment. Here, we demonstrate that the charge state and fluorescence dynamics of single NV centers in nanodiamonds with different surface terminations can be controlled by an externally applied potential difference in an electrochemical cell. The voltage dependence of the NV charge state can be used to stabilize the NV- state for spin-based sensing protocols and provides a method of charge state-dependent fluorescence sensing of electrochemical potentials. We detect clear NV fluorescence modulation for voltage changes down to 100 mV, with a single NV and down to 20 mV with multiple NV centers in a wide-field imaging mode. These results suggest that NV centers in nanodiamonds could enable parallel optical detection of biologically relevant electrochemical potentials.

  12. Modulation of nitrogen vacancy charge state and fluorescence in nanodiamonds using electrochemical potential.

    PubMed

    Karaveli, Sinan; Gaathon, Ophir; Wolcott, Abraham; Sakakibara, Reyu; Shemesh, Or A; Peterka, Darcy S; Boyden, Edward S; Owen, Jonathan S; Yuste, Rafael; Englund, Dirk

    2016-04-12

    The negatively charged nitrogen vacancy (NV(-)) center in diamond has attracted strong interest for a wide range of sensing and quantum information processing applications. To this end, recent work has focused on controlling the NV charge state, whose stability strongly depends on its electrostatic environment. Here, we demonstrate that the charge state and fluorescence dynamics of single NV centers in nanodiamonds with different surface terminations can be controlled by an externally applied potential difference in an electrochemical cell. The voltage dependence of the NV charge state can be used to stabilize the NV(-) state for spin-based sensing protocols and provides a method of charge state-dependent fluorescence sensing of electrochemical potentials. We detect clear NV fluorescence modulation for voltage changes down to 100 mV, with a single NV and down to 20 mV with multiple NV centers in a wide-field imaging mode. These results suggest that NV centers in nanodiamonds could enable parallel optical detection of biologically relevant electrochemical potentials.

  13. A vacuum spark ion source: High charge state metal ion beams

    SciTech Connect

    Yushkov, G. Yu. Nikolaev, A. G.; Frolova, V. P.; Oks, E. M.

    2016-02-15

    High ion charge state is often important in ion beam physics, among other reasons for the very practical purpose that it leads to proportionately higher ion beam energy for fixed accelerating voltage. The ion charge state of metal ion beams can be increased by replacing a vacuum arc ion source by a vacuum spark ion source. Since the voltage between anode and cathode remains high in a spark discharge compared to the vacuum arc, higher metal ion charge states are generated which can then be extracted as an ion beam. The use of a spark of pulse duration less than 10 μs and with current up to 10 kA allows the production of ion beams with current of several amperes at a pulse repetition rate of up to 5 pps. We have demonstrated the formation of high charge state heavy ions (bismuth) of up to 15 + and a mean ion charge state of more than 10 +. The physics and techniques of our vacuum spark ion source are described.

  14. Modulation of nitrogen vacancy charge state and fluorescence in nanodiamonds using electrochemical potential

    PubMed Central

    Karaveli, Sinan; Gaathon, Ophir; Wolcott, Abraham; Sakakibara, Reyu; Shemesh, Or A.; Peterka, Darcy S.; Boyden, Edward S.; Owen, Jonathan S.; Yuste, Rafael; Englund, Dirk

    2016-01-01

    The negatively charged nitrogen vacancy (NV−) center in diamond has attracted strong interest for a wide range of sensing and quantum information processing applications. To this end, recent work has focused on controlling the NV charge state, whose stability strongly depends on its electrostatic environment. Here, we demonstrate that the charge state and fluorescence dynamics of single NV centers in nanodiamonds with different surface terminations can be controlled by an externally applied potential difference in an electrochemical cell. The voltage dependence of the NV charge state can be used to stabilize the NV− state for spin-based sensing protocols and provides a method of charge state-dependent fluorescence sensing of electrochemical potentials. We detect clear NV fluorescence modulation for voltage changes down to 100 mV, with a single NV and down to 20 mV with multiple NV centers in a wide-field imaging mode. These results suggest that NV centers in nanodiamonds could enable parallel optical detection of biologically relevant electrochemical potentials. PMID:27035935

  15. Charge state evolution in the solar wind. III. Model comparison with observations

    SciTech Connect

    Landi, E.; Oran, R.; Lepri, S. T.; Zurbuchen, T. H.; Fisk, L. A.; Van der Holst, B.

    2014-08-01

    We test three theoretical models of the fast solar wind with a set of remote sensing observations and in-situ measurements taken during the minimum of solar cycle 23. First, the model electron density and temperature are compared to SOHO/SUMER spectroscopic measurements. Second, the model electron density, temperature, and wind speed are used to predict the charge state evolution of the wind plasma from the source regions to the freeze-in point. Frozen-in charge states are compared with Ulysses/SWICS measurements at 1 AU, while charge states close to the Sun are combined with the CHIANTI spectral code to calculate the intensities of selected spectral lines, to be compared with SOHO/SUMER observations in the north polar coronal hole. We find that none of the theoretical models are able to completely reproduce all observations; namely, all of them underestimate the charge state distribution of the solar wind everywhere, although the levels of disagreement vary from model to model. We discuss possible causes of the disagreement, namely, uncertainties in the calculation of the charge state evolution and of line intensities, in the atomic data, and in the assumptions on the wind plasma conditions. Last, we discuss the scenario where the wind is accelerated from a region located in the solar corona rather than in the chromosphere as assumed in the three theoretical models, and find that a wind originating from the corona is in much closer agreement with observations.

  16. Space-charge-limited solid-state triode

    NASA Technical Reports Server (NTRS)

    Shumka, A. (Inventor)

    1975-01-01

    A solid-state triode is provided from a wafer of nearinstrinsic semiconductor material sliced into filaments of rectangular cross section. Before slicing, emitter and collector regions are formed on the narrow sides of the filaments, and after slicing gate regions are formed in arrow strips extending longitudinally along the midsections of the wide sides of the filaments. Contacts are then formed on the emitter, collector and gate regions of each filament individually for a single filament device, or in parallel for an array of filament devices to increase load current.

  17. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach.

    PubMed

    Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier

    2016-04-28

    We have implemented the polarizable continuum model within the framework of the many-body Green's function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.

  18. Non-Equilibrium Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Ciccotti, Giovanni; Kapral, Raymond; Sergi, Alessandro

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

  19. On the equilibrium state of a small system with random matrix coupling to its environment

    NASA Astrophysics Data System (ADS)

    Lebowitz, J. L.; Pastur, L.

    2015-07-01

    We consider a random matrix model of interaction between a small n-level system, S, and its environment, a N-level heat reservoir, R. The interaction between S and R is modeled by a tensor product of a fixed n× n matrix and a N× N Hermitian random matrix. We show that under certain ‘macroscopicity’ conditions on R, the reduced density matrix of the system {{ρ }S}=T{{r}R}ρ S\\cup R(eq), is given by ρ S(c)˜ exp \\{-β {{H}S}\\}, where HS is the Hamiltonian of the isolated system. This holds for all strengths of the interaction and thus gives some justification for using ρ S(c) to describe some nano-systems, like biopolymers, in equilibrium with their environment (Seifert 2012 Rep. Prog. Phys. 75 126001). Our results extend those obtained previously in (Lebowitz and Pastur 2004 J. Phys. A: Math. Gen. 37 1517-34) (Lebowitz et al 2007 Contemporary Mathematics (Providence RI: American Mathematical Society) pp 199-218) for a special two-level system.

  20. Equilibrium properties of the condensed states of a turbulent two-dimensional neutral vortex system

    SciTech Connect

    Viecelli, J.A.

    1995-06-01

    Monte Carlo extrapolation methods and approximate evaluations of the partition function are used to obtain the phase transition properties and spatial probability distribution exponents for the Hamiltonian system. A second condensation from dipole pairs to a liquid-like phase is found on cooling the system to a temperature approximately one-tenth the pair condensation temperature. In the condensed dipole pair temperature range the Metropolis algorithm yields dipole configurations similar to those observed in previous numerical integrations of the motion. In the region of the pair condensation transition the distribution of distances between plus and minus vortices follow Levy probability laws over spatial scales extending from the vortex core diameter to the radius of the container enclosing the flow. The joint space-time probability density function for the travel times and lengths of the dipole translation paths between collisions is derived for thermodynamic equilibrium and yields Levy flight like enhanced diffusion. Theoretical values for the diffusion exponent and its temperature dependence are obtained and found to be in agreement with diffusion rates measured during numerical integrations of the vortex motion.

  1. Probing autoinducer-2 based quorum sensing: the biological consequences of molecules unable to traverse equilibrium states.

    PubMed

    Tsuchikama, Kyoji; Lowery, Colin A; Janda, Kim D

    2011-09-02

    Bacteria have developed a cell-to-cell communication system, termed quorum sensing (QS), which allows for the population-dependent coordination of their behavior via the exchange of chemical signals. Autoinducer-2 (AI-2), a class of QS signals derived from 4,5-dihydroxy-2,3-pentandione (DPD), has been revealed as a universal signaling molecule in a variety of bacterial species. In spite of considerable interest, the study of putative AI-2 based QS systems remains a challenging topic in part due to the rapid interconversion between the linear and cyclic forms of DPD. Herein, we report the design and development of efficient syntheses of carbocyclic analogues of DPD, which are locked in the cyclic form. The synthetic analogues were evaluated for the modulation of AI-2-based QS in Vibrio harveyi and Salmonella typhimurium. No agonists were uncovered in either V. harveyi or S. typhimurium assay, whereas weak to moderate antagonists were found against V. harveyi. On the basis of NMR analyses and DFT calculations, the heterocyclic oxygen atom within DPD appears necessary to promote hydration at the C3 position of cyclic DPD to afford the active tetrahydroxy species. These results also shed light on the interaction between the heterocyclic oxygen atom and receptor proteins as well as the importance of the linear form and dynamic equilibrium of DPD as crucial requirements for activation of AI-2 based QS circuits.

  2. Evidence That Both Ligand Binding and Covalent Adaptation Drive a Two-State Equilibrium in the Aspartate Receptor Signaling Complex

    PubMed Central

    Bornhorst, Joshua A.; Falke, Joseph J.

    2001-01-01

    The transmembrane aspartate receptor of bacterial chemotaxis regulates an associated kinase protein in response to both attractant binding to the receptor periplasmic domain and covalent modification of four adaptation sites on the receptor cytoplasmic domain. The existence of at least 16 covalent modification states raises the question of how many stable signaling conformations exist. In the simplest case, the receptor could have just two stable conformations (“on” and “off”) yielding the two-state behavior of a toggle-switch. Alternatively, covalent modification could incrementally shift the receptor between many more than two stable conformations, thereby allowing the receptor to function as a rheostatic switch. An important distinction between these models is that the observed functional parameters of a toggle-switch receptor could strongly covary as covalent modification shifts the equilibrium between the on- and off-states, due to population-weighted averaging of the intrinsic on- and off-state parameters. By contrast, covalent modification of a rheostatic receptor would create new conformational states with completely independent parameters. To resolve the toggle-switch and rheostat models, the present study has generated all 16 homogeneous covalent modification states of the receptor adaptation sites, and has compared their effects on the attractant affinity and kinase activity of the reconstituted receptor–kinase signaling complex. This approach reveals that receptor covalent modification modulates both attractant affinity and kinase activity up to 100-fold, respectively. The regulatory effects of individual adaptation sites are not perfectly additive, indicating synergistic interactions between sites. The three adaptation sites at positions 295, 302, and 309 are more important than the site at position 491 in regulating attractant affinity and kinase activity, thereby explaining the previously observed dominance of the former three sites in in

  3. REVIEW ARTICLE: State-of-the-art of battery state-of-charge determination

    NASA Astrophysics Data System (ADS)

    Pop, V.; Bergveld, H. J.; Notten, P. H. L.; Regtien, P. P. L.

    2005-12-01

    From the early days of its discovery, humanity has depended on electricity, a phenomenon without which our technological advancements would not have been possible. With the increased need for mobility, people moved to portable power storage—first for wheeled applications, then for portable and finally nowadays wearable use. Several types of rechargeable battery systems, including those of lead-acid, nickel-cadmium, nickel-metal hydride, lithium ion and lithium-ion polymer exist in the market. The most important of them will be discussed in this review. Almost as long as rechargeable batteries have existed, systems able to give an indication about the state-of-charge (SoC) of a battery have been around. Several methods, including those of direct measurements, book-keeping and adaptive systems (Bergveld et al 2002 Battery Management Systems, Design by Modelling (Philips Research Book Series) vol 1 (Boston: Kluwer)) are known in the art for determining the SoC of a cell or battery of cells. An accurate SoC determination method and an understandable and reliable SoC display to the user will improve the performance and reliability, and will ultimately lengthen the lifetime of the battery. However, many examples of poor accuracy and reliability can be found in practice (Bergveld et al 2002, cited above). This review presents an overview on battery technology and the state-of-the-art of SoC methods. The goal of all the presented SoC indication methods is to design an SoC indication system capable of providing an accurate SoC indication under all realistic user conditions, including those of spread—in both battery and user behaviour, a large temperature and current range and ageing of the battery.

  4. Caging and solvent effects on the tautomeric equilibrium of 3-pyridone/3-hydroxypyridine in the ground state: a study in cyclodextrins and binary solvents.

    PubMed

    Abou-Zied, Osama K; Al-Shihi, Othman I K

    2009-07-14

    The tautomeric equilibrium between 3-pyridone (3Py) and 3-hydroxypyridine (3HP) shows characteristic absorption peaks for the zwitterion form of 3Py in water that may be used as a probe of the hydrophobic nature inside macromolecules such as proteins and other biologically related systems. We studied this equilibrium in the ground state in aqueous cyclodextrins (CDs) and in binary solvent mixtures of 1,4-dioxane and water by absorption spectroscopy, and by ab initio calculations. Upon the addition of alpha-CD or beta-CD to an aqueous solution of the 3Py/3HP system, the absorbance intensity of the zwitterion tautomer decreases with a concomitant increase in the intensity of the enol tautomer of 3HP. The results reflect the nature of the tautomeric equilibrium and point to the hydrophobic environment inside the CD cavities. The effect of inclusion is noticeably less in the case of alpha-CD. This is attributed to the small cavity size of alpha-CD which sustains only partial inclusion. Upon the addition of gamma-CD, the intensity of the zwitterion tautomer slightly increased over that in water which is attributed to the direct interaction between the charged sides of the tautomer with the outer primary or secondary hydroxyls of the glycopyranose units of gamma-CD. This interaction is a result of the large cavity size of gamma-CD which does not support a stable complex. The largest caging effect was observed in 2,6-di-O-methyl-beta-CD (DMbeta-CD) which is an indication of a more hydrophobic environment around the guest. The large hydrophobicity of DMbeta-CD is due to the presence of the two methyl groups in the beta-CD derivative which reduce the amount of water inside the cavity upon encapsulation. In the binary mixtures of 1,4-dioxane and water, the change in the absorbance intensity of the enol and the zwitterion tautomers was analyzed quantitatively and three water molecules were found to solvate the polar centers of each tautomer. Ab initio calculations of the

  5. Calculation of charge-state ratios for satellite Tor I

    NASA Technical Reports Server (NTRS)

    Summers, D.; Siscoe, G. L.

    1985-01-01

    The diffusion of ions in a satellite plasma torus is presently modeled in terms of a one-dimensional random walk in which the particle source is at 0, the particle sink is at an N value that is an integer greater than 2, and the scale size of the diffusion cell is unity. The probability distribution function of the number of steps to exit for an ion is obtained and used in a model which incorporates ionization by electron impact to derive steady state expressions for the ratio of doubly to singly ionized ions, as well as the total number of ions in the torus. The results thus obtained are applied to the torus of the Jovian satellite Io, in order to predict mean residence times for sulfur and oxygen ions.

  6. Calculation of charge-state ratios for satellite Tor I

    NASA Astrophysics Data System (ADS)

    Summers, D.; Siscoe, G. L.

    1985-11-01

    The authors model the diffusion of ions in a satellite plasma torus by means of a symmetric one dimensional random walk in which the particle source is at 0, the particle sink is at N (an integer ≥2), and the scale size of the diffusion cell is unity. The authors obtain the probability distribution function of the number of steps to exit for an ion or, equivalently, the probability distribution of ion residence times. This distribution is used in a model incorporating ionization by electron impact to derive steady state expressions for the ratio of the numbers of doubly to singly ionized ions, and the total number of ions in the torus. The authors apply the results to the torus of the Jovian satellite Io to predict mean residence times for sulphur and oxygen ions.

  7. Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid

    NASA Astrophysics Data System (ADS)

    Yu, Deshui; Valado, María Martínez; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

    2016-12-01

    Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa.

  8. Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid.

    PubMed

    Yu, Deshui; Valado, María Martínez; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

    2016-12-06

    Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa.

  9. Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid

    PubMed Central

    Yu, Deshui; Valado, María Martínez; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

    2016-01-01

    Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa. PMID:27922087

  10. Are hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo study.

    PubMed

    Jones, Matthew L; Dyer, Reesha; Clarke, Nigel; Groves, Chris

    2014-10-14

    Kinetic Monte Carlo simulations are used to examine the effect of high-energy, 'hot' delocalised charge transfer (HCT) states for donor:acceptor and mixed:aggregate blends, the latter relating to polymer:fullerene photovoltaic devices. Increased fullerene aggregation is shown to enhance charge generation and short-circuit device current - largely due to the increased production of HCT states at the aggregate interface. However, the instances where HCT states are predicted to give internal quantum efficiencies in the region of 50% do not correspond to HCT delocalisation or electron mobility measured in experiments. These data therefore suggest that HCT states are not the primary cause of high quantum efficiencies in some polymer:fullerene OPVs. Instead it is argued that HCT states are responsible for the fast charge generation seen in spectroscopy, but that regional variation in energy levels are the cause of long-term, efficient free-charge generation.

  11. Oxidation induced superconductivity and Mo/Cu charge equilibrium in Mo0.3Cu0.7Sr2ErCu2Oy

    NASA Astrophysics Data System (ADS)

    Marik, Sourav; Santos-Garcia, A. J. D.; Labrugere, Christine; Morán, Emilio; Toulemonde, O.; Alario-Franco, M. A.

    2015-04-01

    A detailed study of the structure-composition-properties correlation is reported for the as-prepared (AP) and two oxygenated (oxygenation carried out at ambient pressure and under high pressure) Mo0.3Cu0.7Sr2ErCu2Oy samples. Their crystal structures were characterized by combining the x-ray/neutron powder diffraction (NPD) and electron diffraction techniques. All the samples show tetragonal symmetry, crystallizing in the P4/mmm space group. The influence of oxygenation in the electronic states for the Mo0.3Cu0.7Sr2ErCu2Oy system associated with an oxidation reaction leading from a non-superconducting to a superconducting state has also been investigated by means of x-ray photoelectron spectroscopy (XPS). XPS measurements show the predominance of the MoV oxidation state over the MoVI one in the AP sample; annealing under flowing oxygen enhances both the MoVI and CuII amounts. The AP sample shows the existence of ferromagnetic clusters originated from the short-range magnetic correlations of the paramagnetic MoV cations. On the other hand, all the oxygenated samples are not magnetic but superconducting. The high-pressure oxygenated sample shows the highest superconducting transition temperature of TC = 84 K. A partial oxygen ordering in the (Mo/Cu)O1+δ chain and a decrease in the charge transfer energy after oxygenation induces superconductivity in the oxygenated samples.

  12. Charge Transfer and Triplet States in High Efficiency OPV Materials and Devices

    NASA Astrophysics Data System (ADS)

    Dyakonov, Vladimir

    2013-03-01

    The advantage of using polymers and molecules in electronic devices, such as light-emitting diodes (LED), field-effect transistors (FET) and, more recently, solar cells (SC) is justified by the unique combination of high device performance and processing of the semiconductors used. Power conversion efficiency of nanostructured polymer SC is in the range of 10% on lab scale, making them ready for up-scaling. Efficient charge carrier generation and recombination in SC are strongly related to dissociation of the primary singlet excitons. The dissociation (or charge transfer) process should be very efficient in photovoltaics. The mechanisms governing charge carrier generation, recombination and transport in SC based on the so-called bulk-heterojunctions, i.e. blends of two or more semiconductors with different electron affinities, appear to be very complex, as they imply the presence of the intermediate excited states, neutral and charged ones. Charge transfer states, or polaron pairs, are the intermediate states between free electrons/holes and strongly bound excitons. Interestingly, the mostly efficient OLEDs to date are based on the so-called triplet emitters, which utilize the triplet-triplet annihilation process. In SC, recent investigations indicated that on illumination of the device active layer, not only mobile charges but also triplet states were formed. With respect to triplets, it is unclear how these excited states are generated, via inter-system crossing or via back transfer of the electron from acceptor to donor. Triplet formation may be considered as charge carrier loss channel; however, the fusion of two triplets may lead to a formation of singlet excitons instead. In such case, a generation of charges by utilizing of the so far unused photons will be possible. The fundamental understanding of the processes involving the charge transfer and triplet states and their relation to nanoscale morphology and/or energetics of blends is essential for the

  13. Bose-Hubbard model: Relation between driven-dissipative steady states and equilibrium quantum phases

    NASA Astrophysics Data System (ADS)

    Le Boité, Alexandre; Orso, Giuliano; Ciuti, Cristiano

    2014-12-01

    We present analytical solutions for the mean-field master equation of the driven-dissipative Bose-Hubbard model for cavity photons, in the limit of both weak pumping and weak dissipation. Instead of pure Mott-insulator states, we find statistical mixtures with the same second-order coherence g(2 )(0 ) as a Fock state with n photons, but a mean photon number of n /2 . These mixed states occur when n pump photons have the same energy as n interacting photons inside the nonlinear cavity and survive up to a critical tunneling coupling strength, above which a crossover to a classical coherent state takes place. We also explain the origin of both antibunching and superbunching predicted by P-representation mean-field theory at higher pumping and dissipation. In particular, we show that the strongly correlated region of the associated phase diagram cannot be described within the semiclassical Gross-Pitaevskii approach.

  14. On the theory of steady-state crystallization with a non-equilibrium mushy layer

    NASA Astrophysics Data System (ADS)

    Alexandrov, D. V.; Alexandrova, I. V.; Ivanov, A. A.

    2016-12-01

    Complete analytical solutions of nonlinear equations describing the steady-state directional crystallization of binary melts with a nonequilibrium mushy layer, where the processes of nucleation and growth of crystals occur, are constructed.

  15. Charge-ordering cascade with spin-orbit Mott dimer states in metallic iridium ditelluride

    NASA Astrophysics Data System (ADS)

    Ko, K.-T.; Lee, H.-H.; Kim, D.-H.; Yang, J.-J.; Cheong, S.-W.; Eom, M. J.; Kim, J. S.; Gammag, R.; Kim, K.-S.; Kim, H.-S.; Kim, T.-H.; Yeom, H.-W.; Koo, T.-Y.; Kim, H.-D.; Park, J.-H.

    2015-06-01

    Spin-orbit coupling results in technologically-crucial phenomena underlying magnetic devices like magnetic memories and energy-efficient motors. In heavy element materials, the strength of spin-orbit coupling becomes large to affect the overall electronic nature and induces novel states such as topological insulators and spin-orbit-integrated Mott states. Here we report an unprecedented charge-ordering cascade in IrTe2 without the loss of metallicity, which involves localized spin-orbit Mott states with diamagnetic Ir4+-Ir4+ dimers. The cascade in cooling, uncompensated in heating, consists of first order-type consecutive transitions from a pure Ir3+ phase to Ir3+-Ir4+ charge-ordered phases, which originate from Ir 5d to Te 5p charge transfer involving anionic polymeric bond breaking. Considering that the system exhibits superconductivity with suppression of the charge order by doping, analogously to cuprates, these results provide a new electronic paradigm of localized charge-ordered states interacting with itinerant electrons through large spin-orbit coupling.

  16. Charge states of donor-hydrogen pairs in Si: A fragile balance

    SciTech Connect

    Estreicher, S.K. . Dept. of Physics); Seager, C.H.; Anderson, R.A. )

    1991-01-01

    The debonding rates of H-passivated P and As in silicon have been observed to be very sensitive to the concentration of majority and minority charge carriers. A theoretical study of the stable and metastable configurations of the {l brace}P,H{r brace} and {l brace}As,H{r brace} pairs in the 0 and +1 charge states has been carried out at the near-ab-initio Hartree-Fock level. These calculations show that the lowest-energy configuration in the 0 charge state is the highest-energy configuration in the +1 charge state and vice-versa. This bistability of donor-hydrogen pairs implies that H cannot remain in place upon change of charge state, whether 0 {r arrow} +1 or +1 {r arrow} 0. Quantitative differences between the P and the As cases are qualitatively consistent with the observed differences in the temperature dependence of the debonding rates of {l brace}P,H{r brace} and {l brace}As,H{r brace}. 14 refs., 1 fig.

  17. Insights into the allosteric regulation of Syk association with receptor ITAM, a multi-state equilibrium.

    PubMed

    Feng, Chao; Post, Carol Beth

    2016-02-17

    The phosphorylation of interdomain A (IA), a linker region between tandem SH2 domains of Syk tyrosine kinase, regulates the binding affinity for association of Syk with doubly-phosphorylated ITAM regions of the B cell receptor. The mechanism of this allosteric regulation has been suggested to be a switch from the high-affinity bifunctional binding, mediated through both SH2 domains binding two phosphotyrosine residues of ITAM, to a substantially lower-affinity binding of only one SH2 domain. IA phosphorylation triggers the switch by inducing disorder in IA and weakening the SH2-SH2 interaction. The postulated switch to a single-SH2-domain binding mode is examined using NMR to monitor site-specific binding to each SH2 domain of Syk variants engineered to have IA regions that differ in conformational flexibility. The combined analysis of titration curves and NMR line-shapes provides sufficient information to determine the energetics of inter-molecular binding at each SH2 site along with an intra-molecular binding or isomerization step. A less favorable isomerization equilibrium associated with the changes in the SH2-SH2 conformational ensemble and IA flexibility accounts for the inhibition of Syk association with membrane ITAM regions when IA is phosphorylated, and refutes the proposed switch to single-SH2-domain binding. Syk localizes in the cell through its SH2 interactions, and this basis for allosteric regulation of ITAM association proposes for the first time a phosphorylation-dependent model to regulate Syk binding to alternate receptors and other signaling proteins that differ either in the number of residues separating ITAM phosphotyrosines or by having only one phosphotyrosine, a half ITAM.

  18. Pure-state dynamics of a pair of charge qubits in a random environment

    NASA Astrophysics Data System (ADS)

    Burić, Nikola

    2005-10-01

    A pair of charge qubits in a random electromagnetic environment is studied, using the description of the random dynamics of its pure-state vector as given by quantum-state diffusion theory. It is shown by numerical computations that the pure-state dynamics provides a more detailed description than the density-matrix picture of the main effects such as phase dumping and depolarization.

  19. Pure-state dynamics of a pair of charge qubits in a random environment

    SciTech Connect

    Buric, Nikola

    2005-10-15

    A pair of charge qubits in a random electromagnetic environment is studied, using the description of the random dynamics of its pure-state vector as given by quantum-state diffusion theory. It is shown by numerical computations that the pure-state dynamics provides a more detailed description than the density-matrix picture of the main effects such as phase dumping and depolarization.

  20. Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

    NASA Astrophysics Data System (ADS)

    Vázquez, Héctor; Troisi, Alessandro

    2013-11-01

    We investigate the process of exciton dissociation in ordered and disordered model donor/acceptor systems and describe a method to calculate exciton dissociation rates. We consider a one-dimensional system with Frenkel states in the donor material and states where charge transfer has taken place between donor and acceptor. We introduce a Green's function approach to calculate the generation rates of charge-transfer states. For disorder in the Frenkel states we find a clear exponential dependence of charge dissociation rates with exciton-interface distance, with a distance decay constant β that increases linearly with the amount of disorder. Disorder in the parameters that describe (final) charge-transfer states has little effect on the rates. Exciton dissociation invariably leads to partially separated charges. In all cases final states are “hot” charge-transfer states, with electron and hole located far from the interface.

  1. Simulating 3D Stellar Winds and Diffuse X-ray Emissions from Gases in Non-equilibrium Ionization State

    NASA Astrophysics Data System (ADS)

    Long, Min; Sun, Wei; Niu, Shu; Zhou, Xin; Ji, Li

    2017-08-01

    We investigate the physical properties of stellar winds launched in super stellar clusters (SSCs). Chandra observations have detected the presence of diffuse X-ray emission caused by hot gas from such winds in SSCs, and provide the best probe for understanding interactions between the stellar winds and the complex nursery regions. However, the details of the origin of cluster winds, the mass and energy ejection, the formation of diffuse X-ray emission, the fraction of winds contribution to the distribution of diffuse X-ray emission still remain unclear. We developed a multiphysics hydrodynamic model including self-gravity, head conduction and performed 3D simulations with an unprecedented grid resolution due to adaptive mesh refinement (AMR) capability in a case study of NGC 3603, as a supplement to the analysis of the archived 500 ks Chandra observations. The synthetic emission will be computed by assuming the gas in a non-equilibrium ionization (NEI) state indicated by Chandra observation, not coronal ionization equilibrium (CIE) that most works assumed, by using a customized NEI calculation module based on AtomDB. The results will be compared to the Chandra observations.

  2. Heterogeneity of equilibrium molten globule state of cytochrome c induced by weak salt denaturants under physiological condition.

    PubMed

    Rahaman, Hamidur; Alam Khan, Md Khurshid; Hassan, Md Imtaiyaz; Islam, Asimul; Moosavi-Movahedi, Ali Akbar; Ahmad, Faizan

    2015-01-01

    While many proteins are recognized to undergo folding via intermediate(s), the heterogeneity of equilibrium folding intermediate(s) along the folding pathway is less understood. In our present study, FTIR spectroscopy, far- and near-UV circular dichroism (CD), ANS and tryptophan fluorescence, near IR absorbance spectroscopy and dynamic light scattering (DLS) were used to study the structural and thermodynamic characteristics of the native (N), denatured (D) and intermediate state (X) of goat cytochorme c (cyt-c) induced by weak salt denaturants (LiBr, LiCl and LiClO4) at pH 6.0 and 25°C. The LiBr-induced denaturation of cyt-c measured by Soret absorption (Δε400) and CD ([θ]409), is a three-step process, N ↔ X ↔ D. It is observed that the X state obtained along the denaturation pathway of cyt-c possesses common structural and thermodynamic characteristics of the molten globule (MG) state. The MG state of cyt-c induced by LiBr is compared for its structural and thermodynamic parameters with those found in other solvent conditions such as LiCl, LiClO4 and acidic pH. Our observations suggest: (1) that the LiBr-induced MG state of cyt-c retains the native Met80-Fe(III) axial bond and Trp59-propionate interactions; (2) that LiBr-induced MG state of cyt-c is more compact retaining the hydrophobic interactions in comparison to the MG states induced by LiCl, LiClO4 and 0.5 M NaCl at pH 2.0; and (3) that there exists heterogeneity of equilibrium intermediates along the unfolding pathway of cyt-c as highly ordered (X1), classical (X2) and disordered (X3), i.e., D ↔ X3 ↔ X2 ↔ X1 ↔ N.

  3. Incipient charge order observed by NMR in the normal state of YBa2Cu3Oy

    PubMed Central

    Wu, Tao; Mayaffre, Hadrien; Krämer, Steffen; Horvatić, Mladen; Berthier, Claude; Hardy, W.N.; Liang, Ruixing; Bonn, D.A.; Julien, Marc-Henri

    2015-01-01

    The pseudogap regime of high-temperature cuprates harbours diverse manifestations of electronic ordering whose exact nature and universality remain debated. Here, we show that the short-ranged charge order recently reported in the normal state of YBa2Cu3Oy corresponds to a truly static modulation of the charge density. We also show that this modulation impacts on most electronic properties, that it appears jointly with intra-unit-cell nematic, but not magnetic, order, and that it exhibits differences with the charge density wave observed at lower temperatures in high magnetic fields. These observations prove mostly universal, they place new constraints on the origin of the charge density wave and they reveal that the charge modulation is pinned by native defects. Similarities with results in layered metals such as NbSe2, in which defects nucleate halos of incipient charge density wave at temperatures above the ordering transition, raise the possibility that order–parameter fluctuations, but no static order, would be observed in the normal state of most cuprates if disorder were absent. PMID:25751448

  4. Quantification of the solid-state charge mobility in a model radical polymer

    NASA Astrophysics Data System (ADS)

    Baradwaj, Aditya G.; Rostro, Lizbeth; Alam, Muhammad A.; Boudouris, Bryan W.

    2014-05-01

    We establish that an oft-used radical polymer, poly(2,2,6,6-tetramethylpiperidinyloxy methacrylate) (PTMA), has a solid-state hole mobility value on the order of 10-4 cm2 V-1 s-1 in a space charge-limited device geometry. Despite being completely amorphous and lacking any π-conjugation, these results demonstrate that the hole mobility of PTMA is comparable to many well-studied conjugated polymers [e.g., poly(3-hexylthiophene)]. Furthermore, we show that the space charge-limited charge carrier mobility of these macromolecules is only a weak function of temperature, in contrast to many thermally-activated models of charge transport in polymeric materials. This key result demonstrates that the charge transport in radical polymers is inherently different than that in semicrystalline, conjugated polymers. These results establish the mechanism of solid-state charge transport in radical polymers and provide macromolecular design principles for this emerging class of organic electronic materials.

  5. Quantification of the solid-state charge mobility in a model radical polymer

    SciTech Connect

    Baradwaj, Aditya G.; Rostro, Lizbeth; Boudouris, Bryan W.; Alam, Muhammad A.

    2014-05-26

    We establish that an oft-used radical polymer, poly(2,2,6,6-tetramethylpiperidinyloxy methacrylate) (PTMA), has a solid-state hole mobility value on the order of 10{sup −4} cm{sup 2} V{sup −1} s{sup −1} in a space charge-limited device geometry. Despite being completely amorphous and lacking any π-conjugation, these results demonstrate that the hole mobility of PTMA is comparable to many well-studied conjugated polymers [e.g., poly(3-hexylthiophene)]. Furthermore, we show that the space charge-limited charge carrier mobility of these macromolecules is only a weak function of temperature, in contrast to many thermally-activated models of charge transport in polymeric materials. This key result demonstrates that the charge transport in radical polymers is inherently different than that in semicrystalline, conjugated polymers. These results establish the mechanism of solid-state charge transport in radical polymers and provide macromolecular design principles for this emerging class of organic electronic materials.

  6. Dependence of multiply charged ions on the polarization state in nanosecond laser-benzene cluster interaction

    NASA Astrophysics Data System (ADS)

    Wang, Weiguo; Zhao, Wuduo; Hua, Lei; Hou, Keyong; Li, Haiyang

    2016-05-01

    This paper investigated the dependence of multiply charged ions on the laser polarization state when benzene cluster was irradiated with 532 and 1064 nm nanosecond laser. A circle, square and flower distribution for C2+, C3+ and C4+ were observed with 532 nm laser respectively, while flower petals for C2+, C3+ and C4+ were observed at 1064 nm as the laser polarization varied. A theoretical calculation was performed to interpret the polarization state and wavelength dependence of the multiply charged ions. The simulated results agreed well with the experimental observation with considering the contribution from the cluster disintegration.

  7. State-selective charge transfer cross sections for light ion impact of atomic hydrogen

    SciTech Connect

    Schultz, D. R.; Stancil, Phillip C.; Havener, C. C.

    2015-01-01

    Owing to the utility of diagnosing plasma properties such as impurity concentration and spatial distribution, and plasma temperature and rotation, by detection of photon emission following capture of electrons from atomic hydrogen to excited states of multiply charged ions, new calculations of state-selective charge transfer involving light ions have been carried out using the atomic orbital close-coupling and the classical trajectory Monte Carlo methods. By comparing these with results of other approaches applicable in a lower impact energy regime, and by benchmarking them using key experimental data, knowledge of the cross sections can be made available across the range parameters needed by fusion plasma diagnostics.

  8. Charge Transfer Dissociation (CTD) Mass Spectrometry of Peptide Cations: Study of Charge State Effects and Side-Chain Losses

    NASA Astrophysics Data System (ADS)

    Li, Pengfei; Jackson, Glen P.

    2017-01-01

    1+, 2+, and 3+ precursors of substance P and bradykinin were subjected to helium cation irradiation in a 3D ion trap mass spectrometer. Charge exchange with the helium cations produces a variety of fragment ions, the number and type of which are dependent on the charge state of the precursor ions. For 1+ peptide precursors, fragmentation is generally restricted to C-CO backbone bonds (a and x ions), whereas for 2+ and 3+ peptide precursors, all three backbone bonds (C-CO, C-N, and N-Cα) are cleaved. The type of backbone bond cleavage is indicative of possible dissociation channels involved in CTD process, including high-energy, kinetic-based, and ETD-like pathways. In addition to backbone cleavages, amino acid side-chain cleavages are observed in CTD, which are consistent with other high-energy and radical-mediated techniques. The unique dissociation pattern and supplementary information available from side-chain cleavages make CTD a potentially useful activation method for the structural study of gas-phase biomolecules.

  9. Charge Transfer Dissociation (CTD) Mass Spectrometry of Peptide Cations: Study of Charge State Effects and Side-Chain Losses

    NASA Astrophysics Data System (ADS)

    Li, Pengfei; Jackson, Glen P.

    2017-07-01

    1+, 2+, and 3+ precursors of substance P and bradykinin were subjected to helium cation irradiation in a 3D ion trap mass spectrometer. Charge exchange with the helium cations produces a variety of fragment ions, the number and type of which are dependent on the charge state of the precursor ions. For 1+ peptide precursors, fragmentation is generally restricted to C-CO backbone bonds ( a and x ions), whereas for 2+ and 3+ peptide precursors, all three backbone bonds (C-CO, C-N, and N-Cα) are cleaved. The type of backbone bond cleavage is indicative of possible dissociation channels involved in CTD process, including high-energy, kinetic-based, and ETD-like pathways. In addition to backbone cleavages, amino acid side-chain cleavages are observed in CTD, which are consistent with other high-energy and radical-mediated techniques. The unique dissociation pattern and supplementary information available from side-chain cleavages make CTD a potentially useful activation method for the structural study of gas-phase biomolecules.

  10. Equilibrium structure and anharmonic potential function of phosgene: Microwave spectra of vibrationally excited states

    NASA Astrophysics Data System (ADS)

    Yamamoto, Satoshi; Nakata, Munetaka; Sugie, Masaaki; Takeo, Harutoshi; Matsumura, Chi; Kuchitsu, Kozo

    1984-06-01

    The vibrational satellites in the microwave spectra of 35Cl 2CO were measured and analyzed for the ν2, ν3, 2 ν3, ν4, ν5, ν6, and ν2 + ν3 states. The rotational constants for the ν5 state were first estimated by an analysis of anharmonic potential constants derived from the available rotational constants for the other excited states and other isotopic species and the electron diffraction intensity, and used for the assignment of its weak satellites. The Coriolis resonance between ν2 and ν4 was analyzed, and the difference in their wavenumbers, ν˜4 - ν˜2 = 9.553(3) cm-1, was obtained. The sign of the perturbation (positive) was determined using the infrared band envelope.

  11. Effect of charge patterns along a solid-state nanopore on polyelectrolyte translocation

    PubMed Central

    Katkar, H. H.; Muthukumar, M.

    2014-01-01

    We investigate the effectiveness of charge patterns along a nanopore on translocation dynamics of a flexible polyelectrolyte. We perform a three dimensional Langevin dynamics simulation of a uniformly charged flexible polyelectrolyte translocating under uniform external electric field through a solid-state nanopore. We maintain the total charge along the pore to be constant, while varying its distribution by placing alternate charged and uncharged sections of different lengths along the pore length. Longest average translocation time is observed for a pattern corresponding to an optimum section length, with a major delay in the translocation time during the pore ejection stage. This optimum section length is independent of lengths of polyelectrolyte and pore within the range studied. A theory based on the Fokker-Planck formalism is found to successfully describe the observed trends with reasonable quantitative agreement. PMID:24712816

  12. Out-of-equilibrium dynamics of photoexcited spin-state concentration waves

    DOE PAGES

    Marino, Andrea; Buron-Le Cointe, M.; Lorenc, M.; ...

    2015-01-28

    The spin crossover compound [FeIIH2L2-Me][PF6]2 presents a two-step phase transition. In the intermediate phase, a spin state concentration wave (SSCW) appears resulting from a symmetry breaking (cell doubling) associated with a long-range order of alternating high and low spin molecular states. Lastly, by combining time-resolved optical and X-ray diffraction measurements on a single crystal, we study how such a system responds to femtosecond laser excitation and we follow in real time the erasing and rewriting of the SSCW

  13. Out-of-equilibrium dynamics of photoexcited spin-state concentration waves

    SciTech Connect

    Marino, Andrea; Buron-Le Cointe, M.; Lorenc, M.; Toupet, L.; Henning, Robert W.; DiChiara, A. D.; Moffat, Keith; Brefuel, N.; Collet, E.

    2015-01-28

    The spin crossover compound [FeIIH2L2-Me][PF6]2 presents a two-step phase transition. In the intermediate phase, a spin state concentration wave (SSCW) appears resulting from a symmetry breaking (cell doubling) associated with a long-range order of alternating high and low spin molecular states. Lastly, by combining time-resolved optical and X-ray diffraction measurements on a single crystal, we study how such a system responds to femtosecond laser excitation and we follow in real time the erasing and rewriting of the SSCW

  14. Out-of-equilibrium dynamics of photoexcited spin-state concentration waves.

    PubMed

    Marino, A; Buron-Le Cointe, M; Lorenc, M; Toupet, L; Henning, R; DiChiara, A D; Moffat, K; Bréfuel, N; Collet, E

    2015-01-01

    The spin crossover compound [FeIIH2L2-Me][PF6]2 presents a two-step phase transition. In the intermediate phase, a spin state concentration wave (SSCW) appears resulting from a symmetry breaking (cell doubling) associated with a long-range order of alternating high and low spin molecular states. By combining time-resolved optical and X-ray diffraction measurements on a single crystal, we study how such a system responds to femtosecond laser excitation and we follow in real time the erasing and rewriting of the SSCW.

  15. Observation of a Persistent Non-Equilibrium State in an Extremely Isotropic Harmonic Potential

    NASA Astrophysics Data System (ADS)

    Lobser, D. S.

    Ludwig Boltzmann made tremendously important contributions to the problem of con- necting macroscopic, empirical phenomena with microscopic, atomistic dynamics. At the end of the nineteenth century, Boltzmann was confronted with various strong objections to his work. For example, Boltzmann's atomistic explanations presuppose the reality of atoms, a notion that was vigorously rejected in some circles [14, 38]. Then too, there was the critique by Loschmidt that Boltzmann's H-theorem, put forth as a microscopic explanation for the Second Law of Thermodynamics, could hardly account for irreversible physics when the individual two-atom collisions were each reversible [18, 42]. Still intriguing today is the existence of special cases of the Boltzmann equation in which time-varying distributions of atoms re- sist the imperative of equilibration, even in the presence of collisions. Boltzmann discussed such situations in a paper dedicated to responding to Loschmidt's critique [7, 4]. Perhaps Boltzmann's motivation was to enumerate special cases where his famous H value does not relax as it should, and by enumerating them, point out their nonnaturalness, their artificiality. Damping, or relaxation to equilibrium, of a time-invariant phase-space distribution, is an all-but universal result predicted by the Boltzmann equation. Such improbable systems of atoms have only very recently been realized experimentally. Kinoshita et al. [36] experimentally confirmed that atoms constrained to move in a quasi one-dimensional potential, an atomistic Newtons cradle, exhibit vastly suppressed relaxation. Chevy et al. [15] observed long-lived breathe-mode oscillations in highly elongated but still 3D geometries. Perhaps one of the more interesting cases is the vanishing damping of the monopole breathe-mode oscillation in a spherically symmetric harmonic oscillator [29], where a cloud of atoms experiences undamped temperature oscillations, causing the cloud to expand and contract as if it

  16. Future prospects for ECR ion sources with improved charge state distributions

    SciTech Connect

    Alton, G.D.

    1995-12-31

    Despite the steady advance in the technology of the ECR ion source, present art forms have not yet reached their full potential in terms of charge state and intensity within a particular charge state, in part, because of the narrow band width. single-frequency microwave radiation used to heat the plasma electrons. This article identifies fundamentally important methods which may enhance the performances of ECR ion sources through the use of: (1) a tailored magnetic field configuration (spatial domain) in combination with single-frequency microwave radiation to create a large uniformly distributed ECR ``volume`` or (2) the use of broadband frequency domain techniques (variable-frequency, broad-band frequency, or multiple-discrete-frequency microwave radiation), derived from standard TWT technology, to transform the resonant plasma ``surfaces`` of traditional ECR ion sources into resonant plasma ``volume``. The creation of a large ECR plasma ``volume`` permits coupling of more power into the plasma, resulting in the heating of a much larger electron population to higher energies, thereby producing higher charge state ions and much higher intensities within a particular charge state than possible in present forms of` the source. The ECR ion source concepts described in this article offer exciting opportunities to significantly advance the-state-of-the-art of ECR technology and as a consequence, open new opportunities in fundamental and applied research and for a variety of industrial applications.

  17. Metal-organic charge transfer can produce biradical states and is mediated by conical intersections

    PubMed Central

    Tishchenko, Oksana; Li, Ruifang; Truhlar, Donald G.

    2010-01-01

    The present paper illustrates key features of charge transfer between calcium atoms and prototype conjugated hydrocarbons (ethylene, benzene, and coronene) as elucidated by electronic structure calculations. One- and two-electron charge transfer is controlled by two sequential conical intersections. The two lowest electronic states that undergo a conical intersection have closed-shell and open-shell dominant configurations correlating with the 4s2 and 4s13d1 states of Ca, respectively. Unlike the neutral-ionic state crossing in, for example, hydrogen halides or alkali halides, the path from separated reactants to the conical intersection region is uphill and the charge-transferred state is a biradical. The lowest-energy adiabatic singlet state shows at least two minima along a single approach path of Ca to the π system: (i) a van der Waals complex with a doubly occupied highest molecular orbital, denoted , and a small negative charge on Ca and (ii) an open-shell singlet (biradical) at intermediate approach (Ca⋯C distance ≈2.5–2.7 Å) with molecular orbital structure ϕ1ϕ2, where ϕ2 is an orbital showing significant charge transfer form Ca to the π-system, leading to a one-electron multicentered bond. A third minimum (iii) at shorter distances along the same path corresponding to a closed-shell state with molecular orbital structure has also been found; however, it does not necessarily represent the ground state at a given Ca⋯C distance in all three systems. The topography of the lowest adiabatic singlet potential energy surface is due to the one- and two-electron bonding patterns in Ca-π complexes. PMID:21037111

  18. High Charge State Ions Extracted from Metal Plasmas in the Transition Regime from Vacuum Spark to High Current Vacuum Arc

    SciTech Connect

    Yushkov, Georgy Yu.; Anders, A.

    2008-06-19

    Metal ions were extracted from pulsed discharge plasmas operating in the transition region between vacuum spark (transient high voltage of kV) and vacuum arc (arc voltage ~;; 20 V). At a peak current of about 4 kA, and with a pulse duration of 8 ?s, we observed mean ion charges states of about 6 for several cathode materials. In the case of platinum, the highest average charge state was 6.74 with ions of charge states as high as 10 present. For gold we found traces of charge state 11, with the highest average charge state of 7.25. At currents higher than 5 kA, non-metallic contaminations started to dominate the ion beam, preventing further enhancement of the metal charge states.

  19. Entropy for Zero-Temperature Limits of Gibbs-Equilibrium States for Countable-Alphabet Subshifts of Finite Type

    NASA Astrophysics Data System (ADS)

    Morris, I. D.

    2007-01-01

    Let Σ A be a finitely primitive subshift of finite type over a countable alphabet. For suitable potentials f : Σ A → ℝ we can associate an invariant Gibbs equilibrium state μ tf to the potential tf for each t ≥ 1. In this note, we show that the entropy h(μ tf ) converges in the limit t→ ∞ to the maximum entropy of those invariant measures which maximize ∫ f dμ. We further show that every weak-* accumulation point of the family of measures μ tf has entropy equal to this value. This answers a pair of questions posed by O. Jenkinson, R. D. Mauldin and M. Urbański.

  20. On equilibrium states of heated self-gravitating gas clouds cooling by conduction in an external gravitational field

    NASA Technical Reports Server (NTRS)

    Lerche, I.; Low, B. C.

    1980-01-01

    Exact analytic solutions are presented for equilibrium states of a self-gravitating one-dimensional cloud of gas, embedded in an external gravitational field due to a plane of 'stars' being heated at a rate proportional to the local gas density, and cooling by thermal conduction. It is found that the general topology of the solutions is such that the gas density has a minimum on the plane of 'stars', rising to an infinite but integrable peak away from the plane so that the total mass of gas in the cloud is finite. The results may be of interest in investigations of interstellar molecular clouds and of filamentary structures in supernova remnants as well as in the modeling of gas distributions around 'cocoon' protostars.