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Sample records for accompanying equilibrium state

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Heat transfer enhancement accompanying Leidenfrost state suppression at ultrahigh temperatures.

    PubMed

    Shahriari, Arjang; Wurz, Jillian; Bahadur, Vaibhav

    2014-10-14

    The well-known Leidenfrost effect is the formation of a vapor layer between a liquid and an underlying hot surface. This insulating vapor layer severely degrades heat transfer and results in surface dryout. We measure the heat transfer enhancement and dryout prevention benefits accompanying electrostatic suppression of the Leidenfrost state. Interfacial electric fields in the vapor layer can attract liquid toward the surface and promote wetting. This principle can suppress dryout even at ultrahigh temperatures exceeding 500 °C, which is more than 8 times the Leidenfrost superheat for organic solvents. Robust Leidenfrost state suppression is observed for a variety of liquids, ranging from low electrical conductivity organic solvents to electrically conducting salt solutions. Elimination of the vapor layer increases heat dissipation capacity by more than 1 order of magnitude. Heat removal capacities exceeding 500 W/cm(2) are measured, which is 5 times the critical heat flux (CHF) of water on common engineering surfaces. Furthermore, the heat transfer rate can be electrically controlled by the applied voltage. The underlying science is explained via a multiphysics analytical model which captures the coupled electrostatic-fluid-thermal transport phenomena underlying electrostatic Leidenfrost state suppression. Overall, this work uncovers the physics underlying dryout prevention and demonstrates electrically tunable boiling heat transfer with ultralow power consumption.

  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. 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)

  8. Equilibrium state and non-equilibrium steady state in an isolated human system

    NASA Astrophysics Data System (ADS)

    Zheng, Wen-Zhi; Liang, Yuan; Huang, Ji-Ping

    2014-02-01

    The principle of increasing entropy (PIE) is commonly considered as a universal physical law for natural systems. It also means that a non-equilibrium steady state (NESS) must not appear in any isolated natural systems. Here we experimentally investigate an isolated human social system with a clustering effect. We report that the PIE cannot always hold, and that NESSs can come to appear. Our study highlights the role of human adaptability in the PIE, and makes it possible to study human social systems by using some laws originating from traditional physics.

  9. Spin-polarized surface resonances accompanying topological surface state formation

    PubMed Central

    Jozwiak, Chris; Sobota, Jonathan A.; Gotlieb, Kenneth; Kemper, Alexander F.; Rotundu, Costel R.; Birgeneau, Robert J.; Hussain, Zahid; Lee, Dung-Hai; Shen, Zhi-Xun; Lanzara, Alessandra

    2016-01-01

    Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface electronic structure of the topological insulator Bi2Se3. By performing simultaneous spin, time, and angle-resolved photoemission spectroscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance which is distinct from the topological surface state, yet shares a similar spin-orbital texture with opposite orientation. Its momentum dependence and spin texture imply an intimate connection with the topological surface state. Calculations show these two distinct states can emerge from trivial Rashba-like states that change topology through the spin-orbit-induced band inversion. This work thus provides a compelling view of the coevolution of surface states through a topological phase transition, enabled by the unique capability of directly measuring the spin-polarized unoccupied band structure. PMID:27739428

  10. Spin-polarized surface resonances accompanying topological surface state formation

    NASA Astrophysics Data System (ADS)

    Jozwiak, Chris; Sobota, Jonathan A.; Gotlieb, Kenneth; Kemper, Alexander F.; Rotundu, Costel R.; Birgeneau, Robert J.; Hussain, Zahid; Lee, Dung-Hai; Shen, Zhi-Xun; Lanzara, Alessandra

    2016-10-01

    Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface electronic structure of the topological insulator Bi2Se3. By performing simultaneous spin, time, and angle-resolved photoemission spectroscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance which is distinct from the topological surface state, yet shares a similar spin-orbital texture with opposite orientation. Its momentum dependence and spin texture imply an intimate connection with the topological surface state. Calculations show these two distinct states can emerge from trivial Rashba-like states that change topology through the spin-orbit-induced band inversion. This work thus provides a compelling view of the coevolution of surface states through a topological phase transition, enabled by the unique capability of directly measuring the spin-polarized unoccupied band structure.

  11. Stochastic linearization of turbulent dynamics of dispersive waves in equilibrium and non-equilibrium state

    NASA Astrophysics Data System (ADS)

    Jiang, Shixiao W.; Lu, Haihao; Zhou, Douglas; Cai, David

    2016-08-01

    Characterizing dispersive wave turbulence in the long time dynamics is central to understanding of many natural phenomena, e.g., in atmosphere ocean dynamics, nonlinear optics, and plasma physics. Using the β-Fermi-Pasta-Ulam nonlinear system as a prototypical example, we show that in thermal equilibrium and non-equilibrium steady state the turbulent state even in the strongly nonlinear regime possesses an effective linear stochastic structure in renormalized normal variables. In this framework, we can well characterize the spatiotemporal dynamics, which are dominated by long-wavelength renormalized waves. We further demonstrate that the energy flux is nearly saturated by the long-wavelength renormalized waves in non-equilibrium steady state. The scenario of such effective linear stochastic dynamics can be extended to study turbulent states in other nonlinear wave systems.

  12. Polarization states of diffracted light. Changes accompanying fiber activation.

    PubMed Central

    Chen, J S; Baskin, R J; Baskin, R J; Burton, K; Shen, S; Yeh, Y

    1989-01-01

    Measurement of the state of optical polarization of light diffracted from single, skinned and intact fibers of anterior tibialis muscle from Rana pipiens revealed a dependence upon rigor, activation, and sarcomere length (SL) change. Changes in total birefringence, delta nT, and differential field ratio value, rT, were determined. In a relaxed, skinned fiber the total birefringence value, delta nT, decreases as sarcomere length is increased from 2.1 microns to approximately 2.8-3.0 microns. From there it increases significantly to a value of approximately 1.8 x 10(-3) at a sarcomere length of 3.6 microns. The differential field ratio, rT, also shows a biphasic response to increasing sarcomere length, first exhibiting a rapid decrease over shorter SL and leveling out after the SL is beyond 3.0 microns. In comparison, relaxed intact fibers change substantially less upon sarcomere length change, showing little change in birefringence and a small bi-phasic change in rT. Skinned fibers were activated using a solution that has the same ionic strength as the relaxing solution and allows repeatable, and sustained activation. A decrease in both delta nT and rT was observed upon fiber activation. The decrease in delta nT and rT was slightly larger at shorter sarcomere lengths than at longer lengths. Relaxed fibers placed in rigor showed changes in delta nT and rT similar to those observed in activated fibers. These results are consistent with the hypothesis that, after activation, a significant portion of the thick filament cross-bridges rotate towards the actin filament resulting in redistribution of the interfilament mass content. They are also consistent with an average orientation of crossbridges in the overlap region different from that in the nonoverlap region. PMID:2790140

  13. Polarization states of diffracted light. Changes accompanying fiber activation.

    PubMed

    Chen, J S; Baskin, R J; Baskin, R J; Burton, K; Shen, S; Yeh, Y

    1989-09-01

    Measurement of the state of optical polarization of light diffracted from single, skinned and intact fibers of anterior tibialis muscle from Rana pipiens revealed a dependence upon rigor, activation, and sarcomere length (SL) change. Changes in total birefringence, delta nT, and differential field ratio value, rT, were determined. In a relaxed, skinned fiber the total birefringence value, delta nT, decreases as sarcomere length is increased from 2.1 microns to approximately 2.8-3.0 microns. From there it increases significantly to a value of approximately 1.8 x 10(-3) at a sarcomere length of 3.6 microns. The differential field ratio, rT, also shows a biphasic response to increasing sarcomere length, first exhibiting a rapid decrease over shorter SL and leveling out after the SL is beyond 3.0 microns. In comparison, relaxed intact fibers change substantially less upon sarcomere length change, showing little change in birefringence and a small bi-phasic change in rT. Skinned fibers were activated using a solution that has the same ionic strength as the relaxing solution and allows repeatable, and sustained activation. A decrease in both delta nT and rT was observed upon fiber activation. The decrease in delta nT and rT was slightly larger at shorter sarcomere lengths than at longer lengths. Relaxed fibers placed in rigor showed changes in delta nT and rT similar to those observed in activated fibers. These results are consistent with the hypothesis that, after activation, a significant portion of the thick filament cross-bridges rotate towards the actin filament resulting in redistribution of the interfilament mass content. They are also consistent with an average orientation of crossbridges in the overlap region different from that in the nonoverlap region.

  14. Multiple equilibrium states for blood flow in microvascular networks

    NASA Astrophysics Data System (ADS)

    Pollock-Muskin, Halley; Diehl, Cecilia; Mohamed, Nora; Karst, Nathan; Geddes, John; Storey, Brian

    2015-11-01

    When blood flows through a vessel bifurcation at the microvascular scale, the hematocrits in the downstream daughter vessels are generally not equal. This phenomenon, known as plasma skimming, can cause heterogeneity in the distribution of red blood cells inside a vessel network. Using established models for plasma skimming, we investigate the equilibrium states in a microvascular network with simple topologies. We find that even simple networks can have multiple equilibrium states for the flow rates and distributions of red blood cells inside the network for fixed inlet conditions. In a ladder network, we find that for certain inlet conditions the network can have 2N observable equilibrium states where N is the number of rungs in the ladder. For ladders with even just a few rungs, the complex equilibrium curves make it seemingly impossible to set the internal state of the network by controlling the inlet flows. Microfluidic experiments are being used to confirm the model predictions.

  15. 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.

  16. 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)

  17. Charge states of energetic tellurium ions: Equilibrium and non-equilibrium calculations

    NASA Astrophysics Data System (ADS)

    Kartavykh, Y.; Droege, W.; Klecker, B.; Kocharov, L.; Moebius, E.

    2007-12-01

    Recently, very high abundances of ultraheavy ions were observed in impulsive SEP events, compared to coronal abundances with enrichment factors of >100 for atomic mass > 100 amu. Because wave/particle interaction processes, as discussed for heavy ion enrichment and acceleration, depend critically on the mass per charge (M/Q) of the ions, an estimate of the ionic charge is very important for model calculations. In any realistic acceleration model one would have to use the ionization and recombination rates of these ions as a function of energy, because charge changing processes in the solar corona are inevitable and energy dependent. As an example of high mass ions, we calculate the equilibrium and non-equilibrium charge states for tellurium ions (Te, nuclear charge 52), and present a method to estimate the cross sections and rates for ionization and recombination of ions with arbitrary nuclear charge Z and atomic mass number A.

  18. Equilibrium states for random non-uniformly expanding maps

    NASA Astrophysics Data System (ADS)

    Arbieto, Alexander; Matheus, Carlos; Oliveira, Krerley

    2004-03-01

    We show that for a robust (C2-open) class of random non-uniformly expanding maps there exist equilibrium states for a large class of potentials. In particular, these sytems have measures of maximal entropy. These results also give a partial answer to a question posed by Liu-Zhao. The proof of the main result uses an extension of techniques in recent works by Alves-Araújo, Alves-Bonatti-Viana and Oliveira.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding.

    PubMed

    Tischer, Alexander; Auton, Matthew

    2013-09-01

    We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea-temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea-temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of ΔH0 and ΔCP0 that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions.

  5. A steady-state equilibrium configuration in the dynamic analysis of a curved pipe conveying fluid

    NASA Astrophysics Data System (ADS)

    Jung, Duhan; Chung, Jintai

    2006-06-01

    This paper discusses a steady-state equilibrium configuration and a set of linearized equations of motion for the dynamic analysis of a semi-circular fluid-conveying pipe. Through application of the perturbation method to the equations of motion for a semi-circular pipe, new nonlinear equilibrium equations were derived and the equations of motion were linearized around the equilibrium configuration of the pipe. The equilibrium configurations obtained from the derived nonlinear equilibrium equations were compared to configurations from the linear equilibrium equations of other researchers. Additionally, the natural frequencies computed in this study were compared with the frequencies presented in a previous study. It was found that the steady-state equilibrium configuration should be determined using the proposed nonlinear equilibrium equations rather than previous linear equilibrium equations. Furthermore, it was shown that the natural frequencies computed with the proposed equilibrium equations were more accurate than the frequencies of other studies.

  6. Times of metastable droplet relaxation to equilibrium states

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.; Komarov, V. N.; Zaitseva, E. S.

    2016-10-01

    Times of metastable droplet relaxation to their equilibrium state are calculated at saturated vapor pressures, depending on the droplet size. It is shown that for small droplets with radius R = 6 molecular diameters (or ~2 nm) the relaxation times are ~1 ns (which is comparable to the characteristic flight times of rarefied gas molecules). For large droplets with radius R ~ 800 molecular diameters, the relaxation times are as long as 10 μs. At a fixed droplet radius (6 ≤ R ≤ 800), the range of variation in relaxation time from the melting point to the critical temperature does not exceed one order of magnitude: the lower the temperature, the slower the relaxation process.

  7. Equilibrium states and stability of pre-tensioned adhesive tapes

    PubMed Central

    Putignano, Carmine; Afferrante, Luciano; Mangialardi, Luigi

    2014-01-01

    Summary In the present paper we propose a generalization of the model developed in Afferrante, L.; Carbone, G.; Demelio, G.; Pugno, N. Tribol. Lett. 2013, 52, 439–447 to take into account the effect of the pre-tension in the tape. A detailed analysis of the peeling process shows the existence of two possible detachment regimes: one being stable and the other being unstable, depending on the initial configuration of the tape. In the stability region, as the peeling process advances, the peeling angle reaches a limiting value, which only depends on the geometry, on the elastic modulus of the tape and on the surface energy of adhesion. Vice versa, in the unstable region, depending on the initial conditions of the system, the tape can evolve towards a state of complete detachment or fail before reaching a state of equilibrium with complete adhesion. We find that the presence of pre-tension in the tape does not modify the stability behavior of the system, but significantly affects the pull-off force which can be sustained by the tape before complete detachment. Moreover, above a critical value of the pre-tension, which depends on the surface energy of adhesion, the tape will tend to spontaneously detach from the substrate. In this case, an external force is necessary to avoid spontaneous detachment and make the tape adhering to the substrate. PMID:25383283

  8. 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.

  9. 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.

  10. Thermally triggered solid-state single-crystal-to-single-crystal structural transformation accompanies property changes.

    PubMed

    Li, Quan-Quan; Ren, Chun-Yan; Huang, Yang-Yang; Li, Jian-Li; Liu, Ping; Liu, Bin; Liu, Yang; Wang, Yao-Yu

    2015-03-16

    The 1D complex [(CuL0.5H2O)⋅H2O]n (1) (H4L = 2,2'-bipyridine-3,3',6,6'-tetracarboxylic acid) undergoes an irreversible thermally triggered single-crystal-to-single-crystal (SCSC) transformation to produce the 3D anhydrous complex [CuL0.5]n (2). This SCSC structural transformation was confirmed by single-crystal X-ray diffraction analysis, thermogravimetric (TG) analysis, powder X-ray diffraction (PXRD) patterns, variable-temperature powder X-ray diffraction (VT-PXRD) patterns, and IR spectroscopy. Structural analyses reveal that in complex 2, though the initial 1D chain is still retained as in complex 1, accompanied with the Cu-bound H2O removed and new O(carboxyl)-Cu bond forming, the coordination geometries around the Cu(II) ions vary from a distorted trigonal bipyramid to a distorted square pyramid. With the drastic structural transition, significant property changes are observed. Magnetic analyses show prominent changes from antiferromagnetism to weak ferromagnetism due to the new formed Cu1-O-C-O-Cu4 bridge. The catalytic results demonstrate that, even though both solid-state materials present high catalytic activity for the synthesis of 2-imidazolines derivatives and can be reused, the activation temperature of complex 1 is higher than that of complex 2. In addition, a possible pathway for the SCSC structural transformations is proposed.

  11. Non-equilibrium Steady States in Kac's Model Coupled to a Thermostat

    NASA Astrophysics Data System (ADS)

    Evans, Josephine

    2016-09-01

    This paper studies the existence, uniqueness and convergence to non-equilibrium steady states in Kac's model with an external coupling. We work in both Fourier distances and Wasserstein distances. Our methods work in the case where the external coupling is not a Maxwellian equilibrium. This provides an example of a non-equilibrium steady state. We also study the behaviour as the number of particles goes to infinity and show quantitative estimates on the convergence rate of the first marginal.

  12. Adaptive immunity maintains occult cancer in an equilibrium state.

    PubMed

    Koebel, Catherine M; Vermi, William; Swann, Jeremy B; Zerafa, Nadeen; Rodig, Scott J; Old, Lloyd J; Smyth, Mark J; Schreiber, Robert D

    2007-12-01

    The capacity of immunity to control and shape cancer, that is, cancer immunoediting, is the result of three processes that function either independently or in sequence: elimination (cancer immunosurveillance, in which immunity functions as an extrinsic tumour suppressor in naive hosts); equilibrium (expansion of transformed cells is held in check by immunity); and escape (tumour cell variants with dampened immunogenicity or the capacity to attenuate immune responses grow into clinically apparent cancers). Extensive experimental support now exists for the elimination and escape processes because immunodeficient mice develop more carcinogen-induced and spontaneous cancers than wild-type mice, and tumour cells from immunodeficient mice are more immunogenic than those from immunocompetent mice. In contrast, the equilibrium process was inferred largely from clinical observations, including reports of transplantation of undetected (occult) cancer from organ donor into immunosuppressed recipients. Herein we use a mouse model of primary chemical carcinogenesis and demonstrate that equilibrium occurs, is mechanistically distinguishable from elimination and escape, and that neoplastic cells in equilibrium are transformed but proliferate poorly in vivo. We also show that tumour cells in equilibrium are unedited but become edited when they spontaneously escape immune control and grow into clinically apparent tumours. These results reveal that, in addition to destroying tumour cells and sculpting tumour immunogenicity, the immune system of a naive mouse can also restrain cancer growth for extended time periods.

  13. Steady-State Density Functional Theory for Non-equilibrium Quantum Systems

    NASA Astrophysics Data System (ADS)

    Shuanglong, Liu

    Recently, electron transport properties of molecular junctions under finite bias voltages have attracted a lot of attention because of the potential application of molecular electronic devices. When a molecular junction is under zero bias voltage at zero temperature, it is in equilibrium ground state and all its properties can be solved by ground-state density functional theory (GS-DFT) where ground-state electron density determines everything. Under finite bias voltage, the molecular junction is in non-equilibrium steady state. According to Hershfield's non-equilibrium statistics, a system in non-equilibrium steady state corresponds to an effective equilibrium system. This correspondence provides the basis for the steady-state density functional theory (SS-DFT) which will be developed in this thesis. (Abstract shortened by UMI.).

  14. 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.

  15. 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.

  16. Beam-foil-gas spectroscopy - A technique for studying steady-state non-equilibrium processes.

    NASA Technical Reports Server (NTRS)

    Bickel, W. S.; Veje, E.; Carriveau, G.; Anderson, N.

    1971-01-01

    When a thin foil is inserted in the beam of a beam-gas experiment, the beam particle state populations are driven far from their beam-gas equilibrium values. Downstream from the foil, the 'new beam' and gas species interact to produce a new equilibrium, usually different from the beam-gas equilibrium. Experimental results are presented to demonstrate this effect and to show how relative cross-section measurements can be used to study the beam-foil interaction.

  17. [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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

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

    NASA Astrophysics Data System (ADS)

    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.

  5. 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. PMID:25679634

  6. Taylor dispersion in equilibrium gradient focusing at steady state.

    PubMed

    Ivory, Cornelius F

    2015-03-01

    An analytic expression is presented for the effective dispersion coefficient in the case where a solute is focused in a parabolic flow against a linear gradient in a restoring force. This expression was derived by employing a minor variation on the method of moments used by Aris in his development of the dispersion coefficients for a time-dependent, isocratic system. In the present case, dispersion is controlled by two dimensionless groups, a Peclet number which is proportional to the parabolic component of the flow, and a gradient number which is proportional to the slope of the restoring force. These results confirm that the Aris-Taylor expression for the dispersion coefficient should not be applied in cases where a solute is focused to a stationary steady state.

  7. Time behavior of a Gaussian wave packet accompanying the generalized coherent state for the inverted oscillator

    NASA Astrophysics Data System (ADS)

    Maamache, Mustapha; Bouguerra, Yacine; Choi, Jeong Ryeol

    2016-06-01

    A Gaussian wave packet of the inverted oscillator is investigated using the invariant operator method together with the unitary transformation method. A simple wave packet directly derived from the eigenstates of the invariant operator of the system corresponds to a plane wave that is fully delocalized. However, we can construct a weighted wave packet in terms of such plane waves, which corresponds to a Gaussian wave. This wave packet is associated with the generalized coherent state, which can be crucially utilized for investigating the classical limit of quantum wave mechanics. Various quantum properties of the system, such as fluctuations of the canonical variables, the uncertainty product, and the motion of the wave packet or quantum particle, are analyzed by means of this wave packet. We have confirmed that the time behavior of such a wave packet is very similar to the counterpart classical state. The wave packet runs away from the origin in the positive or negative direction in the 1D coordinate depending on the condition of the initial state. We have confirmed that this wave packet not only moves acceleratively but also spreads out during its propagation.

  8. 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.

  9. The Depths of Hydraulic Fracturing and Accompanying Water Use Across the United States.

    PubMed

    Jackson, Robert B; Lowry, Ella R; Pickle, Amy; Kang, Mary; DiGiulio, Dominic; Zhao, Kaiguang

    2015-08-01

    Reports highlight the safety of hydraulic fracturing for drinking water if it occurs "many hundreds of meters to kilometers underground". To our knowledge, however, no comprehensive analysis of hydraulic fracturing depths exists. Based on fracturing depths and water use for ∼44,000 wells reported between 2010 and 2013, the average fracturing depth across the United States was 8300 ft (∼2500 m). Many wells (6900; 16%) were fractured less than a mile from the surface, and 2600 wells (6%) were fractured above 3000 ft (900 m), particularly in Texas (850 wells), California (720), Arkansas (310), and Wyoming (300). Average water use per well nationally was 2,400,000 gallons (9,200,000 L), led by Arkansas (5,200,000 gallons), Louisiana (5,100,000 gallons), West Virginia (5,000,000 gallons), and Pennsylvania (4,500,000 gallons). Two thousand wells (∼5%) shallower than one mile and 350 wells (∼1%) shallower than 3000 ft were hydraulically fractured with >1 million gallons of water, particularly in Arkansas, New Mexico, Texas, Pennsylvania, and California. Because hydraulic fractures can propagate 2000 ft upward, shallow wells may warrant special safeguards, including a mandatory registry of locations, full chemical disclosure, and, where horizontal drilling is used, predrilling water testing to a radius 1000 ft beyond the greatest lateral extent.

  10. The Depths of Hydraulic Fracturing and Accompanying Water Use Across the United States.

    PubMed

    Jackson, Robert B; Lowry, Ella R; Pickle, Amy; Kang, Mary; DiGiulio, Dominic; Zhao, Kaiguang

    2015-08-01

    Reports highlight the safety of hydraulic fracturing for drinking water if it occurs "many hundreds of meters to kilometers underground". To our knowledge, however, no comprehensive analysis of hydraulic fracturing depths exists. Based on fracturing depths and water use for ∼44,000 wells reported between 2010 and 2013, the average fracturing depth across the United States was 8300 ft (∼2500 m). Many wells (6900; 16%) were fractured less than a mile from the surface, and 2600 wells (6%) were fractured above 3000 ft (900 m), particularly in Texas (850 wells), California (720), Arkansas (310), and Wyoming (300). Average water use per well nationally was 2,400,000 gallons (9,200,000 L), led by Arkansas (5,200,000 gallons), Louisiana (5,100,000 gallons), West Virginia (5,000,000 gallons), and Pennsylvania (4,500,000 gallons). Two thousand wells (∼5%) shallower than one mile and 350 wells (∼1%) shallower than 3000 ft were hydraulically fractured with >1 million gallons of water, particularly in Arkansas, New Mexico, Texas, Pennsylvania, and California. Because hydraulic fractures can propagate 2000 ft upward, shallow wells may warrant special safeguards, including a mandatory registry of locations, full chemical disclosure, and, where horizontal drilling is used, predrilling water testing to a radius 1000 ft beyond the greatest lateral extent. PMID:26196164

  11. Cost of Living, Equilibrium Wages, and Cost of Public Services. City and State Indexes.

    ERIC Educational Resources Information Center

    Halstead, D. Kent

    This study presents indexes estimating the cost of living, value of amenities, and equilibrium wages in 579 cities and averages for the 50 states and the District of Columbia. An additional index of the cost of providing government public services is derived from these data. The indexes are intended to be useful tools for employees, unions,…

  12. 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.

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

    DOE PAGES

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

    2015-03-11

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

  14. Nonequilibrium Pump–Probe Photoexcitation as a Tool for Analyzing Unoccupied Equilibrium States of Correlated Electrons

    NASA Astrophysics Data System (ADS)

    Yamaji, Youhei; Imada, Masatoshi

    2016-09-01

    Relaxation of electrons in a Hubbard ring coupled to a dissipative bosonic bath is studied to simulate the pump-probe photoemission measurement. From this insight, we propose an experimental method of eliciting the unoccupied part of single-particle spectra at the equilibrium of doped Mott insulators. We reveal first that the effective temperatures of distribution functions and electronic spectra are different during the relaxation, which makes the frequently employed thermalization picture inappropriate. Contrary to the conventional analysis, we show that the unoccupied spectra at equilibrium can be detected as the states that relax faster.

  15. Nonequilibrium Pump-Probe Photoexcitation as a Tool for Analyzing Unoccupied Equilibrium States of Correlated Electrons

    NASA Astrophysics Data System (ADS)

    Yamaji, Youhei; Imada, Masatoshi

    2016-09-01

    Relaxation of electrons in a Hubbard ring coupled to a dissipative bosonic bath is studied to simulate the pump-probe photoemission measurement. From this insight, we propose an experimental method of eliciting the unoccupied part of single-particle spectra at the equilibrium of doped Mott insulators. We reveal first that the effective temperatures of distribution functions and electronic spectra are different during the relaxation, which makes the frequently employed thermalization picture inappropriate. Contrary to the conventional analysis, we show that the unoccupied spectra at equilibrium can be detected as the states that relax faster.

  16. 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.

  17. 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.

  18. 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.

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

    PubMed

    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 Schrodinger 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.

  20. 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

  1. 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.

  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. [State of equilibrium among agonistic behaviour patterns in a group of Japanese macaques (Macaca fuscata)].

    PubMed

    Thierry, B

    1990-01-01

    The degree of aggressive intensity, the degree of contest asymmetry and the development of conciliatory patterns were studied in a captive group of Japanese macaques (Macaca fuscata). The state of equilibrium among these components varied according to relatedness of interacting individuals, the observed variations being analogous to those found in interspecific comparisons. It is concluded that the relations linking these components result from epigenetic processes which govern the emergence of a social organization.

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

    PubMed

    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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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. PMID:25732186

  10. 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.

  11. 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.

  12. Far-from-equilibrium distribution from near-steady-state work fluctuations.

    PubMed

    Marsland, Robert; England, Jeremy

    2015-11-01

    A long-standing goal of nonequilibrium statistical mechanics has been to extend the conceptual power of the Boltzmann distribution to driven systems. We report some new progress towards this goal. Instead of writing the nonequilibrium steady-state distribution in terms of perturbations around thermal equilibrium, we start from the linearized driven dynamics of observables about their stable fixed point, and expand in the strength of the nonlinearities encountered during typical fluctuations away from the fixed point. The first terms in this expansion retain the simplicity of known expansions about equilibrium, but can correctly describe the statistics of a certain class of systems even under strong driving. We illustrate this approach by comparison with a numerical simulation of a sheared Brownian colloid, where we find that the first two terms in our expansion are sufficient to account for the shear thinning behavior at high shear rates. PMID:26651660

  13. Liquid-liquid equilibrium calculations from a modified perturbed hard sphere equation of state

    SciTech Connect

    Min-Lon Yu; Muoi Tang; Yan-Ping Chen

    1996-12-31

    A modified perturbed hard sphere (MPHS) equation of state (EOS) was developed for liquid-liquid equilibrium (LLE) calculations in this work. This MPHS EOS includes a repulsive contribution of the Carnahan-Starling EOS. The attractive part of the MPHS EOS was derived from the generalized van der Waals partition function with a modified coordination number model. The MPHS EOS yielded good results on the vapor-liquid equilibrium calculations on both pure fluids and their mixtures. It also gave satisfactory results on LLE calculations. The MPHS EOS shows smaller average errors as well as less scattering of the binary interactions parameters in LLE calculations than those from other EOS models. 8 refs., 2 figs., 2 tabs.

  14. 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.

  15. 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.

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

    NASA Astrophysics Data System (ADS)

    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.

  17. 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.

  18. Non-equilibrium steady-state distributions of colloids in a tilted periodic potential

    NASA Astrophysics Data System (ADS)

    Ma, Xiaoguang; Lai, Pik-Yin; Ackerson, Bruce; Tong, Penger

    A two-layer colloidal system is constructed to study the effects of the external force F on the non-equilibrium steady-state (NESS) dynamics of the diffusing particles over a tilted periodic potential, in which detailed balance is broken due to the presence of a steady particle flux. The periodic potential is provided by the bottom layer colloidal spheres forming a fixed crystalline pattern on a glass substrate. The corrugated surface of the bottom colloidal crystal provides a gravitational potential field for the top layer diffusing particles. By tilting the sample with respect to gravity, a tangential component F is applied to the diffusing particles. The measured NESS probability density function Pss (x , y) of the particles is found to deviate from the equilibrium distribution depending on the driving or distance from equilibrium. The experimental results are compared with the exact solution of the 1D Smoluchowski equation and the numerical results of the 2D Smoluchowski equation. Moreover, from the obtained exact 1D solution, we develop an analytical method to accurately extract the 1D potential U0 (x) from the measured Pss (x) . Work supported in part by the Research Grants Council of Hong Kong SAR.

  19. Isotope exchange at equilibrium indicates a steady state ordered kinetic mechanism for human sulfotransferase.

    PubMed

    Tyapochkin, Eduard; Cook, Paul F; Chen, Guangping

    2008-11-11

    Cytosolic sulfotransferase (SULT)-catalyzed sulfation regulates biosignaling molecular biological activities and detoxifies hydroxyl-containing xenobiotics. The universal sulfuryl group donor for SULTcatalyzed sulfation is adenosine 3'-phosphate 5'-phosphosulfate (PAPS). The reaction products are a sulfated product and adenosine 3',5'-diphosphate (PAP). Although the kinetics has been reported since the 1980s,SULT-catalyzed reaction mechanisms remain unclear. Human SULT1A1 catalyzes the sulfation of xenobiotic phenols and has very broad substrate specificity. It has been recognized as one of the most important phase II drug-metabolizing enzymes. Understanding the kinetic mechanism of this isoform is important in understanding drug metabolism and xenobiotic detoxification. In this report, we investigated the SULT1A1-catalyzed phenol sulfation mechanism. The SULT1A1-catalyzed reaction was brought to equilibrium by varying substrate (1-naphthol) and PAPS initial concentrations. Equilibrium constants were determined. Two isotopic exchanges at equilibrium ([14C]1-naphthol <=>[14C]1-naphthyl sulfate and[35S]PAPS<=>[35S]1-naphthyl sulfate) were conducted. First-order kinetics, observed for all the is otopic exchange reactions studied over the entire time scale that was monitored, indicates that the system was truly at equilibrium prior to addition of an isotopic pulse. Complete suppression of the 35S isotopic exchange rate was observed with an increase in the levels of 1-naphthol and 1-naphthyl sulfate in a constant ratio,while no suppression of the 14C exchange rate was observed with an increase in the levels of PAPS and PAP in a constant ratio. Data are consistent with a steady state ordered kinetic mechanism with PAPS and PAP binding to the free enzyme.

  20. 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.

  1. 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.

  2. On a quantum phase transition in a steady state out of equilibrium

    NASA Astrophysics Data System (ADS)

    Aschbacher, Walter H.

    2016-10-01

    Within the rigorous axiomatic framework for the description of quantum mechanical systems with a large number of degrees of freedom, we show that the nonequilibrium steady state, constructed in the quasifree fermionic system corresponding to the isotropic XY chain in which a finite sample, coupled to two thermal reservoirs at different temperatures, is exposed to a local external magnetic field, is breaking translation invariance and exhibits a strictly positive entropy production rate. Moreover, we prove that there exists a second-order nonequilibrium quantum phase transition with respect to the strength of the magnetic field as soon as the system is truly out of equilibrium.

  3. 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.

  4. Long-lived non-equilibrium states in a quantum-Hall Tomonaga-Luttinger liquid

    NASA Astrophysics Data System (ADS)

    Fujisawa, Toshimasa; Washio, Kazuhisa; Nakazawa, Ryo; Hashisaka, Masayuki; Muraki, Koji; Tokura, Yasuhiro

    The existence of long-lived non-equilibrium states without showing thermalization, which has previously been demonstrated in time evolution of ultracold atoms (quantum quench), suggests the possibility of their spatial analogue in transport behavior of interacting electrons in solid-state systems. Here we report long-lived non-equilibrium states in one-dimensional edge channels in the integer quantum Hall regime. For this purpose, non-trivial binary spectrum composed of hot and cold carriers is prepared by an indirect heating scheme using weakly coupled counterpropagating edge channels in an AlGaAs/GaAs heterostructure. Quantum dot spectroscopy clearly reveals that the carriers with the non-trivial binary spectrum propagate over a long distance (5 - 10 um), much longer than the length required for electronic relaxation (about 0.1 um), without thermalization into a trivial Fermi distribution. This observation is consistent with the integrable model of Tomonaga-Luttinger liquid. The long-lived spectrum implies that the system is well described by non-interacting plasmons, which are attractive for carrying information for a long distance. This work was supported by the JSPS 26247051 and 15H05854, and Nanotechnology Platform Program of MEXT.

  5. 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.

  6. Equilibrium and Steady State of Dense Z-Pinches Superposing a Small Amount of Axial Flux

    NASA Astrophysics Data System (ADS)

    Hashimoto, Mitsuhiro; Miyamoto, Tetsu

    2016-07-01

    The pressure equilibrium and steady state of z-pinches trapping a small amount of axial magnetic flux are studied. The Bennett relation and the Pease-Braginskii-current are modified, taking into account the superposed axial field. The line energy density decreases in the modified Bennett relation, but the decrease is only of the order ɛ2, where ɛ = (the axial field strength at the axis)/(the azimuthal field strength at the plasma periphery) ≪ 1. On the other hand, the current in the steady state can increase without being limited by the Pease-Braginskii-current. Hence, the radiation collapse is prevented. The decrease of line energy density in the modified Bennett relation is almost canceled in the steady state.

  7. 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

  8. 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

  9. Non-equilibrium steady states in the Klein-Gordon theory

    NASA Astrophysics Data System (ADS)

    Doyon, Benjamin; Lucas, Andrew; Schalm, Koenraad; Bhaseen, M. J.

    2015-03-01

    We construct non-equilibrium steady states in the Klein-Gordon theory in arbitrary space dimension d following a local quench. We consider the approach where two independently thermalized semi-infinite systems, with temperatures {{T}L} and {{T}R}, are connected along a d-1-dimensional hypersurface. A current-carrying steady state, described by thermally distributed modes with temperatures {{T}L} and {{T}R} for left and right-moving modes, respectively, emerges at late times. The non-equilibrium density matrix is the exponential of a non-local conserved charge. We obtain exact results for the average energy current and the complete distribution of energy current fluctuations. The latter shows that the long-time energy transfer can be described by a continuum of independent Poisson processes, for which we provide the exact weights. We further describe the full time evolution of local observables following the quench. Averages of generic local observables, including the stress-energy tensor, approach the steady state with a power-law in time, where the exponent depends on the initial conditions at the connection hypersurface. We describe boundary conditions and special operators for which the steady state is reached instantaneously on the connection hypersurface. A semiclassical analysis of freely propagating modes yields the average energy current at large distances and late times. We conclude by comparing and contrasting our findings with results for interacting theories and provide an estimate for the timescale governing the crossover to hydrodynamics. As a modification of our Klein-Gordon analysis we also include exact results for free Dirac fermions.

  10. Hydrogen-exchange labeling study of the allosteric R-state to T-state equilibrium in methemoglobin

    NASA Astrophysics Data System (ADS)

    McKinnie, R. E.; Englander, J. J.; Englander, S. W.

    1991-12-01

    Hydrogen-exchange labeling methods can be used to identify functionally important changes at positions all through a protein structure, can monitor the effect at these positions of structure changes anywhere in the protein, and can quantify these effects in terms of change in structural-stabilization free energy. These methods were used to study effects at two widely separated positions in human methemoglobin (metHb). The results show that the observed changes in hydrogen-exchange behavior reflect changes in the global R-state to T-state equilibrium, and specifically that stabilizing salt links at the α-chain N-terminus and the β-chain C-terminus are reformed in the R-T transition. The strong allosteric effector, inositol hexaphosphate (IHP), switches R-state methemoglobin to the T-state, but achieves a T/R equilibrium constant of only ≈ 3 (at pH=6.5, 0°C). Addition of the weaker effector, bezafibrate (Bzf), promotes this transition by an additional 0.7 kcal (T/R shifts to ≈ 12). Bzf alone is insufficient to cause the transition, indicating that R/T is 10 or more in stripped metHb under these conditions. However, R/T is small enough, not more than 103, to be reversed by the differential (T versus R) binding energy of IHP. The R-T transition caused by IHP and Bzf acting together can be reversed by some covalent modifications that sever the stabilizing salt links at the chain termini and thus favor transition back to the R-state.

  11. Reprint of: Out-of-equilibrium dynamics in superspin glass state of strongly interacting magnetic nanoparticle assemblies

    NASA Astrophysics Data System (ADS)

    Nakamae, Sawako

    2014-11-01

    Interacting magnetic nanoparticles display a wide variety of magnetic behaviors ranging from modified superparamagnetism, superspin glass to possibly, superferromagnetism. The superspin glass state is described by its slow and out-of-equilibrium magnetic behaviors akin to those found in atomic spin glasses. In this article, recent experimental findings on superspin correlation length growth and the violation of the fluctuation-dissipation theorem obtained in concentrated frozen ferrofluids are presented to illustrate certain out-of-equilibrium dynamics behavior in superspin glasses.

  12. 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.

  13. 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.

  14. 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

    2011-02-01

    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.

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

    PubMed

    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. PMID:24116576

  16. 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.

  17. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

    Measuring the z-component of magnetic flux density B = (Bx, By, Bz) 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 Bz data, we propose a new method to enhance the measure Bz 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 Bz. 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 Bz and optimize Bz data using the steady-state equilibrium signal. Results from a real phantom experiment including different kinds of anomalies demonstrated that the proposed method enhanced Bz comparing to a conventional spoiled pulse sequence.

  19. 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.

  20. Principles of the equilibrium theory of small multicomponent systems in three aggregate states

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.

    2015-11-01

    Principles of the molecular statistical theory of small multicomponent drops/microcrystals in a three-dimensional bulk and in two-dimensional adsorption systems are developed. Equations of the theory are derived using the cluster approach. The theory describes discrete distributions of molecules in space (on a size scale comparable to the molecular size) and continuous molecular distributions (at short distances inside cells) upon their translational and vibrational motions. The theory provides a unified description of the equilibrium molecular distributions in three aggregate states and at their interfaces. Pair intermolecular interaction potentials (such as the Mie potential) in several coordination spheres that determine lattice structure compressibility are taken into account. For simplicity, it is considered that the sizes of mixture components are virtually the same. Structural cell distribution functions for the transition region of curved interfaces are derived. Expressions for the pressure tensor components inside small bodies are obtained, allowing us to calculate the thermodynamic characteristics of a vapor-liquid interface, including surface tension. Questions regarding the consistency between the theory of phase transitions in small systems and the traditional theory of associate (cluster) formation and the transition to systems limited in the total volume value are discussed.

  1. The rate form of equilibrium equation for problems of steady-state, elastic, viscous flows

    NASA Astrophysics Data System (ADS)

    Tsai, Lung John

    1992-07-01

    The development of a numerical simulation for steady-state, elastic, viscous flows in two dimensions is presented. A mixed finite element method is used to couple the rate-equilibrium and the rate-constitutive equations by using successive substitution to solve for the velocity field and the stress field simultaneously. The method is applied to the flow analysis of co-rotational Maxwell (CRM), upper convective Maxwell (UCM), and four-element UCM fluid models. A flow through contraction problem is analyzed for the CRM, UCM and four-element UCM models. For both the CRM and UCM modles, the purely elastic case is compared to a solution found by using a linear formulation and it is found to compare favorably. For the purely viscous case, comparison is made with results obtained using the mixed formulation for velocity and pressure. Again, the results compare quite favorably. For the four-element UCM model, it is compared with the conventional UCM model. For the purely elastic and the purely viscous cases both models compare very well, and two examples are given for simulating both the Oldroyd-B and the Kelvin-Voigt models. From this illustration, the four-element UCM model is shown to work well for a wide range of constitutive behaviors. A second example presents an analysis of a metal forming rolling problem in the presence of free surfaces. For the purely elastic case, a decent solution of the velocity and stress distributions in the control volume for both CRM and UCM fluids is found. However, when the viscous effect is increased in the material, the free surface exhibits a continual swelling on the downstream side and the accuracy of the stress distribution deteriorates. In spite of the progress made on the free surface problem, the solutions for free surface problem presented in this dissertation are not yet of sufficient accuracy to be directly applicable to practical forming process design or analysis. The final example is an application of the rate-equilibrium

  2. Metastable and equilibrium wetting states in the Bi-Sn system

    SciTech Connect

    Yost, F.G.; O`Toole, E.J.

    1998-09-01

    Sessile drop experiments involving a variety of Bi-Sn alloys on solid Bi substrates were performed. Substrates prepared from small- and large-grained polycrystals and single crystals were used to measure equilibrium and metastable contact angles and estimate the surface tension and equilibrium contact angle of the solid-liquid interface. The substrates were also used to investigate the coupling of the dissolution and wetting processes and to investigate the effect of the substrate grain size on wetting. It was determined that the equilibrium wetting geometry is independent of linear scale and that grain size has little influence on wetting or dissolution in the Bi-Sn system.

  3. 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

  4. Transition state theory demonstrated at the micron scale with out-of-equilibrium transport in a confined environment.

    PubMed

    Vestergaard, Christian L; Mikkelsen, Morten Bo; Reisner, Walter; Kristensen, Anders; Flyvbjerg, Henrik

    2016-01-06

    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.

  5. Transition state theory demonstrated at the micron scale with out-of-equilibrium transport in a confined environment

    NASA Astrophysics Data System (ADS)

    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.

  6. 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.

  7. 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.

  8. 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".

  9. Thermodynamic Bethe ansatz for non-equilibrium steady states: exact energy current and fluctuations in integrable QFT

    NASA Astrophysics Data System (ADS)

    Castro-Alvaredo, Olalla; Chen, Yixiong; Doyon, Benjamin; Hoogeveen, Marianne

    2014-03-01

    We evaluate the exact energy current and scaled cumulant generating function (related to the large-deviation function) in non-equilibrium steady states with energy flow, in any integrable model of relativistic quantum field theory (IQFT) with diagonal scattering. Our derivations are based on various recent results of Bernard and Doyon. The steady states are built by connecting homogeneously two infinite halves of the system thermalized at different temperatures Tl, Tr, and waiting for a long time. We evaluate the current J(Tl, Tr) using the exact QFT density matrix describing these non-equilibrium steady states and using Zamolodchikov’s method of the thermodynamic Bethe ansatz (TBA). The scaled cumulant generating function is obtained from the extended fluctuation relations which hold in integrable models. We verify our formula in particular by showing that the conformal field theory (CFT) result is obtained in the high-temperature limit. We analyze numerically our non-equilibrium steady-state TBA equations for three models: the sinh-Gordon model, the roaming trajectories model, and the sine-Gordon model at a particular reflectionless point. Based on the numerics, we conjecture that an infinite family of non-equilibrium c-functions, associated with the scaled cumulants, can be defined, which we interpret physically. We study the full scaled distribution function and find that it can be described by a set of independent Poisson processes. Finally, we show that the ‘additivity’ property of the current, which is known to hold in CFT and was proposed to hold more generally, does not hold in general IQFT—that is, J(Tl, Tr) is not of the form f(Tl) - f(Tr).

  10. Non-equilibrium-state x-ray absorption spectroscopy: a local structure study of photo-induced phase transition

    NASA Astrophysics Data System (ADS)

    Oyanagi, H.; Tayagaki, T.; Tanaka, K.

    2003-01-01

    We describe non-equilibrium-state x-ray absorption spectroscopy focusing on local structure of photo-excited states trapped at low temperature. For this purpose, a novel Ge 100 pixel array detector with a packing density of 88% was developed. The local structure of photo-induced phase of Fe(II) spin crossover complex, [Fe(2-pic)3]Cl2EtOH (2-pic=2-aminomethyl pyridine), was investigated at low temperature (T <150 K). The use of pixel array detector and high-flux synchrotron x-ray source (multipole wiggler) successfully provided x-ray absorption spectra with high quality, in-situ, during the photo-excitation. It was found that the photo-induced phase under optical pumping at low temperature (T < 50 K) has an octahedral geometry with the elongated Fe-N distance (2.16 ± 0.01 Å), stabilizing the high spin state (S=2) configuration. No indication of symmetry breaking of FeN6 clusters upon LS↔HS spin-state switching was observed. It was demonstrated that the technique is a promising means to probe the local structure of non-equilibrium state such as trapped excited states or metastable states.

  11. 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

  12. 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.

  13. Two-state conformational equilibrium in the Par-4 leucine zipper domain.

    PubMed

    Schwalbe, Martin; Dutta, Kaushik; Libich, David S; Venugopal, Hariprasad; Claridge, Jolyon K; Gell, David A; Mackay, Joel P; Edwards, Patrick J B; Pascal, Steven M

    2010-08-15

    Prostate apoptosis response factor-4 (Par-4) is a pro-apoptotic and tumor-suppressive protein. A highly conserved heptad repeat sequence at the Par-4 C-terminus suggests the presence of a leucine zipper (LZ). This C-terminal region is essential for Par-4 self-association and interaction with various effector proteins. We have used nuclear magnetic resonance (NMR) spectroscopy to fully assign the chemical shift resonances of a peptide comprising the LZ domain of Par-4 at neutral pH. Further, we have investigated the properties of the Par-4 LZ domain and two point mutants under a variety of conditions using NMR, circular dichroism (CD), light scattering, and bioinformatics. Results indicate an environment-dependent conformational equilibrium between a partially ordered monomer (POM) and a predominantly coiled coil dimer (CCD). The combination of techniques used allows the time scales of the equilibrium to be probed and also helps to identify features of the amino acid sequence that may influence the equilibrium.

  14. 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.

  15. 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

  16. Equilibrium K-, L-, and M-shell ionizations and charge-state distribution of sulfur projectiles passing through solid targets

    SciTech Connect

    Braziewicz, J.; Majewska, U.; Banas, D.; Polasik, M.; Slabkowska, K.; Koziol, K.; Jaskola, M.; Korman, A.; Kretschmer, W.; Choinski, J.

    2010-08-15

    In the present work, an alternative approach for the evaluation of the equilibrium K-, L-, and M-shell ionizations and the mean charge state q for projectiles passing through various targets has been proposed. The approach is based on measured K x-ray energy shifts and line intensity ratios and utilizes the theoretical analysis of projectile spectra using multiconfiguration Dirac-Fock calculations. It was applied for the satellite and hypersatellite K lines in the x-ray spectra emitted by sulfur projectiles passing with energies of 9.6-122 MeV through carbon, aluminium, titanium, and iron targets, recorded by a Si(Li) detector. It was found that only in the high projectile energy region there was significant dependence of mean equilibrium K-shell ionization on the target atomic number. The equilibrium L-shell ionization rises with the increase of sulfur energy until 32 MeV, but for higher energies the changes are very weak. The equilibrium M-shell ionization changes very weakly for low projectile energy while for higher energies this ionization is practically constant. For each target, the estimated value of q rises with the increase of the sulfur energy value. The dependence of the sulfur charge state on the target atomic number was discussed by taking into account the cross sections for ionization, decay, and electron capture processes. The data were compared with the experimental data measured by other authors and with the predictions of Shima's and Schiwietz and Grande's semiempirical formulas. The presented good agreement points out that this alternative approach delivers quantitative results.

  17. Internal variables in the local-equilibrium approximation

    SciTech Connect

    Kestin, J.

    1992-05-01

    We explore the basis and consequences of the formalism known in the literature as the method of local equilibrium. Contemporary controversies regarding the foundations of thermodynamics are rooted not only in different sets of concepts and principles, but also in semantics. An attempt is made here to use a consistent group of terms, each of whose dictionary meaning corresponds to its physical nature as closely as possible. Since the intention is to study irreversible processes in systems in which even locally there prevails a state of nonequilibrium, the term local equilibrium is abandoned in favor of the phrase principle of local state. In defining the thermodynamic state of system, a distinction is made between the intensive parameters which appear in the physical space and those which describe states of constrained equilibrium in the Gibbsian phase space. The principle of local state is applied by association with every nonequilibrium state n and accompanying equilibrium state e of equal values of U, a, {alpha}, and by asserting that the entropy {bar S} assignable in physical space and temperature {bar T} measured in it can be approximated by the values S and T calculated in the Gibbsian phase space by standard, classical methods. A continuous sequence of accompanying equilibrium states is called an accompanying reversible process, it is conceived as an adiabatic projection of the continuous sequence of nonequilibrium states. The essential part of the method consists in the formulation of the Gibbs equation for the accompanying reversible process in the phase space. It is noted that the local-state approximation, made explicit in this paper, has been used and tested in fluid mechanics though its validity is contested in contemporary continuum mechanics and mechanics of solids.

  18. THE EFFECT OF METASTABLE EQUILIBRIUM STATES ON THE PARTITIONING OF NITRATE BETWEEN THE GAS AND AEROSOL PHASES. (R826371C005)

    EPA Science Inventory

    With the aid of three atmospheric aerosol equilibrium models, we quantify the effect of metastable equilibrium states (efflorescence branch) in comparison to stable (deliquescence branch) on the partitioning of total nitrate between the gas and aerosol phases. On average, effl...

  19. 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

  20. Two-phase equilibrium states in individual Cu–Ni nanoparticles: size, depletion and hysteresis effects

    PubMed Central

    2015-01-01

    Summary In isolated bimetallic nanoscale systems the limit amount of matter and surface-induced size effects can change the thermodynamics of first-order phase transformation. In this paper we present theoretical modification of Gibbs free energy concept describing first-order phase transformation of binary alloyed nanoparticles taking into account size effects as well as depletion and hysteresis effects. In such a way the hysteresis in a form of nonsymmetry for forth and back transforming paths takes place; compositional splitting and the loops-like splitted path on the size dependent temperature–composition phase diagram occur. Our calculations for individual Cu–Ni nanoparticle show that one must differentiate the solubility curves and the equilibrium loops (discussed here in term of solidification and melting loops). For the first time we have calculated and present here on the temperature–composition phase diagram the nanomelting loop at the size of 80 nm and the nanosolidification loop at the size of 25 nm for an individual Cu–Ni nanoparticle. So we observe the difference between the size-dependent phase diagram and solubility diagram, between two-phase equilibrium curves and solubility curves; also intersection of nanoliquidus and nanosolidus is available. These findings lead to the necessity to reconsider such basic concepts in materials science as phase diagram and solubility diagram. PMID:26425433

  1. 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.

  2. Rate Constant in Far-from-Equilibrium States of a Replicating System with Mutually Catalyzing Chemicals

    NASA Astrophysics Data System (ADS)

    Kamimura, Atsushi; Yukawa, Satoshi; Ito, Nobuyasu

    2006-02-01

    As a first step to study reaction dynamics in far-from-equilibrium open systems, we propose a stochastic protocell model in which two mutually catalyzing chemicals are replicating depending on the external flow of energy resources J. This model exhibits an Arrhenius type reaction; furthermore, it produces a non-Arrhenius reaction that exhibits a power-law reaction rate with regard to the activation energy. These dependences are explained using the dynamics of J; the asymmetric random walk of J results in the Arrhenius equation and conservation of J results in a power-law dependence. Further, we find that the discreteness of molecules results in the power change. Effects of cell divisions are also discussed in our model.

  3. 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

  4. 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

  5. Air-sea interaction and surface flux in non-equilibrium sea-states

    SciTech Connect

    Levy, G.; Ek, M.; Mahrt, L.

    1994-12-31

    The wind forcing over the ocean determines the air-sea exchanges of heat, moisture and momentum which affect and drive the surface wave dynamics and the mixed layer circulation. In turn, it has been shown that wave dynamics and wave age affect ocean surface roughness and air-sea exchange processes so that the wind flow is not always in equilibrium with the ocean surface waves. This effect of wave spectrum on surface roughness has been discussed by many authors; yet it is rarely, if ever, accounted for in flux parameterization in models of the marine atmospheric boundary layer (MABL). Proper representation of these effects in both remote sensors` signal to geophysical-parameter models and in physical models of the ocean and the atmosphere on all scales is essential given the increased reliance of ocean monitoring systems on remote sea-surface sensors and the fundamental sensitivity of physical models to surface fluxes. In this paper the authors present a methodology for modeling these effects from data along with some results from data analyses of observations taken in two field experiments.

  6. 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.

  7. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

    NASA Astrophysics Data System (ADS)

    Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier

    2016-04-01

    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.

  8. The fluorescence detected guanidine hydrochloride equilibrium denaturation of wild-type staphylococcal nuclease does not fit a three-state unfolding model

    PubMed Central

    Talla, Deepika; Stites, Wesley E.

    2013-01-01

    A three-state equilibrium unfolding of a protein can be difficult to detect if two of the states fail to differ in some easily measurable way. It has been unclear whether staphylococcal nuclease unfolds in a two-state fashion, with only the native and denatured states significantly populated at equilibrium, or in a three-state manner, with a well-populated intermediate. Since equilibrium unfolding experiments are commonly used to determine protein stability and the course of denaturation are followed by changes in the fluorescence which has difficulty in distinguishing various states, this is a potential problem for many proteins. Over the course of twenty years we have performed more than one hundred guanidine hydrochloride equilibrium denaturations of wild-type staphylococcal nuclease; to our knowledge, a number of denaturations unrivaled in any other protein system. A careful examination of the data from these experiments shows no sign of the behavior predicted by a three-state unfolding model. Specifically, a three-state unfolding should introduce a slight, but characteristic, non-linearity to the plot of stability versus denaturant concentration. The average residuals from this large number of repeated experiments do not show the predicted behavior, casting considerable doubt on the likelihood of a three-state unfolding for the wild-type protein. The methods used for analysis here could be applied to other protein systems to distinguish a two-state from a three-state denaturation. PMID:23523929

  9. Non-equilibrium dynamics and state preparation in bilayer optical lattices

    NASA Astrophysics Data System (ADS)

    Langer, Stephan; Daley, Andrew J.

    2014-03-01

    We study dynamical schemes to obtain low entropy ground states of strongly interacting many body systems. The focus of our work is on ultra-cold Bose and Fermi gases in bilayer optical lattice systems with separately tunable interlayer coupling, energy offset between the layers and repulsive interactions. The case of two coupled one-dimensional chains is treated in a numerically exact manner using the adaptive time-dependent density matrix renormalization group which allows us to study the change of offset and interlayer coupling in real time. We identify parameter regimes where the ground state of the coupled system in the limit of small interlayer coupling consists of a Mott insulator in one layer and a superfluid/metallic state in the other layer can serve as an entropy reservoir. We then investigate the time-dependent dynamics of this system, studying entropy transfer between layers and the emergence of characteristic many-body correlations as we change the layer offset energy and coupling strength. In addition to applications as a preparation scheme for fully interacting Mott-insulator states, feasible with available experimental techniques, the investigated protocols could be easily adapted to also allow for a controlled preparation of highly excited states.

  10. Statistical Mechanics of the Human Placenta: A Stationary State of a Near-Equilibrium System in a Linear Regime.

    PubMed

    Lecarpentier, Yves; Claes, Victor; Hébert, Jean-Louis; Krokidis, Xénophon; Blanc, François-Xavier; Michel, Francine; Timbely, Oumar

    2015-01-01

    All near-equilibrium systems under linear regime evolve to stationary states in which there is constant entropy production rate. In an open chemical system that exchanges matter and energy with the exterior, we can identify both the energy and entropy flows associated with the exchange of matter and energy. This can be achieved by applying statistical mechanics (SM), which links the microscopic properties of a system to its bulk properties. In the case of contractile tissues such as human placenta, Huxley's equations offer a phenomenological formalism for applying SM. SM was investigated in human placental stem villi (PSV) (n = 40). PSV were stimulated by means of KCl exposure (n = 20) and tetanic electrical stimulation (n = 20). This made it possible to determine statistical entropy (S), internal energy (E), affinity (A), thermodynamic force (A / T) (T: temperature), thermodynamic flow (v) and entropy production rate (A / T x v). We found that PSV operated near equilibrium, i.e., A ≺≺ 2500 J/mol and in a stationary linear regime, i.e., (A / T) varied linearly with v. As v was dramatically low, entropy production rate which quantified irreversibility of chemical processes appeared to be the lowest ever observed in any contractile system.

  11. Statistical Mechanics of the Human Placenta: A Stationary State of a Near-Equilibrium System in a Linear Regime.

    PubMed

    Lecarpentier, Yves; Claes, Victor; Hébert, Jean-Louis; Krokidis, Xénophon; Blanc, François-Xavier; Michel, Francine; Timbely, Oumar

    2015-01-01

    All near-equilibrium systems under linear regime evolve to stationary states in which there is constant entropy production rate. In an open chemical system that exchanges matter and energy with the exterior, we can identify both the energy and entropy flows associated with the exchange of matter and energy. This can be achieved by applying statistical mechanics (SM), which links the microscopic properties of a system to its bulk properties. In the case of contractile tissues such as human placenta, Huxley's equations offer a phenomenological formalism for applying SM. SM was investigated in human placental stem villi (PSV) (n = 40). PSV were stimulated by means of KCl exposure (n = 20) and tetanic electrical stimulation (n = 20). This made it possible to determine statistical entropy (S), internal energy (E), affinity (A), thermodynamic force (A / T) (T: temperature), thermodynamic flow (v) and entropy production rate (A / T x v). We found that PSV operated near equilibrium, i.e., A ≺≺ 2500 J/mol and in a stationary linear regime, i.e., (A / T) varied linearly with v. As v was dramatically low, entropy production rate which quantified irreversibility of chemical processes appeared to be the lowest ever observed in any contractile system. PMID:26569482

  12. Statistical Mechanics of the Human Placenta: A Stationary State of a Near-Equilibrium System in a Linear Regime

    PubMed Central

    Lecarpentier, Yves; Claes, Victor; Hébert, Jean-Louis; Krokidis, Xénophon; Blanc, François-Xavier; Michel, Francine; Timbely, Oumar

    2015-01-01

    All near-equilibrium systems under linear regime evolve to stationary states in which there is constant entropy production rate. In an open chemical system that exchanges matter and energy with the exterior, we can identify both the energy and entropy flows associated with the exchange of matter and energy. This can be achieved by applying statistical mechanics (SM), which links the microscopic properties of a system to its bulk properties. In the case of contractile tissues such as human placenta, Huxley’s equations offer a phenomenological formalism for applying SM. SM was investigated in human placental stem villi (PSV) (n = 40). PSV were stimulated by means of KCl exposure (n = 20) and tetanic electrical stimulation (n = 20). This made it possible to determine statistical entropy (S), internal energy (E), affinity (A), thermodynamic force (A / T) (T: temperature), thermodynamic flow (v) and entropy production rate (A / T x v). We found that PSV operated near equilibrium, i.e., A ≺≺ 2500 J/mol and in a stationary linear regime, i.e., (A / T) varied linearly with v. As v was dramatically low, entropy production rate which quantified irreversibility of chemical processes appeared to be the lowest ever observed in any contractile system. PMID:26569482

  13. 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.

  14. Heterogeneity of Equilibrium Molten Globule State of Cytochrome c Induced by Weak Salt Denaturants under Physiological Condition

    PubMed Central

    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. PMID:25849212

  15. 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. PMID:25849212

  16. Out-of-equilibrium dynamics of photoexcited spin-state concentration waves

    DOE PAGES

    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

  17. 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

  18. 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

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

    SciTech Connect

    2010-09-01

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

  20. Equation of state and liquid-vapour equilibrium in a triangle-well fluid

    NASA Astrophysics Data System (ADS)

    Rivera, L. D.; Robles, M.; López de Haro, M.

    2012-06-01

    The second-order thermodynamic perturbation theory formulation of Barker and Henderson is used to derive the equation of state of the triangle-well fluid. This is combined with the rational function approximation to the radial distribution function of the hard-sphere fluid. Results are obtained for the critical parameters and the liquid-vapour coexistence curve for various values of the range of the potential. A comparison with available simulation data is presented.

  1. Reaction Networks as Systems for Resource Allocation: A Variational Principle for Their Non-Equilibrium Steady States

    PubMed Central

    De Martino, Andrea; De Martino, Daniele; Mulet, Roberto; Uguzzoni, Guido

    2012-01-01

    Within a fully microscopic setting, we derive a variational principle for the non-equilibrium steady states of chemical reaction networks, valid for time-scales over which chemical potentials can be taken to be slowly varying: at stationarity the system minimizes a global function of the reaction fluxes with the form of a Hopfield Hamiltonian with Hebbian couplings, that is explicitly seen to correspond to the rate of decay of entropy production over time. Guided by this analogy, we show that reaction networks can be formally re-cast as systems of interacting reactions that optimize the use of the available compounds by competing for substrates, akin to agents competing for a limited resource in an optimal allocation problem. As an illustration, we analyze the scenario that emerges in two simple cases: that of toy (random) reaction networks and that of a metabolic network model of the human red blood cell. PMID:22815715

  2. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

    PubMed

    Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

    2016-01-21

    The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation.

  3. Non-equilibrium relaxation between two quasi-stationary states in a stochastic lattice Lotka-Volterra model

    NASA Astrophysics Data System (ADS)

    Chen, Sheng; Täuber, Uwe C.

    2015-03-01

    Spatially extended stochastic models for predator-prey competition and coexistence display complex, correlated spatio-temporal structures and are governed by remarkably large fluctuations. Both populations are characterized by damped erratic oscillations whose properties are governed by the reaction rates. Here, we specifically study a stochastic lattice Lotka-Volterra model by means of Monte Carlo simulations that impose spatial restrictions on the number of occupants per site. The system tends to relax into a quasi-stationary state, independent of the imposed initial conditions. We investigate the non-equilibrium relaxation between two such quasi-stationary states, following an instantaneous change of the predation rate. The ensuing relaxation times are measured via the peak width of the population density Fourier transforms. As expected, we find that the initial state only influences the oscillations for the duration of this relaxation time, implying that the system quickly loses any memory of the initial configuration. Research supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-09ER46613.

  4. Economic Impacts of Potential Foot and Mouth Disease Agro-terrorism in the United States: A Computable General Equilibrium Analysis

    SciTech Connect

    Oladosu, Gbadebo A; Rose, Adam; Bumsoo, Lee

    2013-01-01

    The foot and mouth disease (FMD) virus has high agro-terrorism potential because it is contagious, can be easily transmitted via inanimate objects and can be spread by wind. An outbreak of FMD in developed countries results in massive slaughtering of animals (for disease control) and disruptions in meat supply chains and trade, with potentially large economic losses. Although the United States has been FMD-free since 1929, the potential of FMD as a deliberate terrorist weapon calls for estimates of the physical and economic damage that could result from an outbreak. This paper estimates the economic impacts of three alternative scenarios of potential FMD attacks using a computable general equilibrium (CGE) model of the US economy. The three scenarios range from a small outbreak successfully contained within a state to a large multi-state attack resulting in slaughtering of 30 percent of the national livestock. Overall, the value of total output losses in our simulations range between $37 billion (0.15% of 2006 baseline economic output) and $228 billion (0.92%). Major impacts stem from the supply constraint on livestock due to massive animal slaughtering. As expected, the economic losses are heavily concentrated in agriculture and food manufacturing sectors, with losses ranging from $23 billion to $61 billion in the two industries.

  5. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

    PubMed

    Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

    2016-01-21

    The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation. PMID:26688211

  6. Radon Testing for Safe Schools Act. Report (To Accompany S. 1697) from the Committee on Environment and Public Works, United States Senate, One Hundred First Congress, Second Session.

    ERIC Educational Resources Information Center

    Congress of the U.S., Washington, DC. Senate Committee on Environment and Public Works.

    This report was written to accompany the Radon Testing for Safe Schools Act (S.1697), a bill that provides for radon testing of schools located in high risk radon areas and provides limited financial assistance to schools for mitigation of high levels of radon. A description of radon, its harmful effects, and the radon levels detected in schools…

  7. Deep arid system hydrodynamics: 1. Equilibrium states and response times in thick desert vadose zones

    USGS Publications Warehouse

    Walvoord, M.A.; Plummer, M.A.; Phillips, F.M.; Wolfsberg, A.V.

    2002-01-01

    Quantifying moisture fluxes through deep desert soils remains difficult because of the small magnitude of the fluxes and the lack of a comprehensive model to describe flow and transport through such dry material. A particular challenge for such a model is reproducing both observed matric potential and chloride profiles. We propose a conceptual model for flow in desert vadose zones that includes isothermal and nonisothermal vapor transport and the role of desert vegetation in supporting a net upward moisture flux below the root zone. Numerical simulations incorporating this conceptual model match typical matric potential and chloride profiles. The modeling approach thereby reconciles the paradox between the recognized importance of plants, upward driving forces, and vapor flow processes in desert vadose zones and the inadequacy of the downward-only liquid flow assumption of the conventional chloride mass balance approach. Our work shows that water transport in thick desert vadose zones at steady state is usually dominated by upward vapor flow and that long response times, of the order of 104-105 years, are required to equilibrate to existing arid surface conditions. Simulation results indicate that most thick desert vadose zones have been locked in slow drying transients that began in response to a climate shift and establishment of desert vegetation many thousands of years ago.

  8. Equilibrium fluctuations of liquid state static properties in a subvolume by molecular dynamics

    NASA Astrophysics Data System (ADS)

    Heyes, D. M.; Dini, D.; Smith, E. R.

    2016-09-01

    System property fluctuations increasingly dominate a physical process as the sampling volume decreases. The purpose of this work is to explore how the fluctuation statistics of various thermodynamic properties depend on the sampling volume, using molecular dynamics (MD) simulations. First an examination of various expressions for calculating the bulk pressure of a bulk liquid is made, which includes a decomposition of the virial expression into two terms, one of which is the Method of Planes (MOP) applied to the faces of the cubic simulation cell. Then an analysis is made of the fluctuations of local density, temperature, pressure, and shear stress as a function of sampling volume (SV). Cubic and spherical shaped SVs were used within a spatially homogeneous LJ liquid at a state point along the melting curve. It is shown that the MD-generated probability distribution functions (PDFs) of all of these properties are to a good approximation Gaussian even for SV containing only a few molecules (˜10), with the variances being inversely proportional to the SV volume, Ω. For small subvolumes the shear stress PDF fits better to a Gaussian than the pressure PDF. A new stochastic sampling technique to implement the volume averaging definition of the pressure tensor is presented, which is employed for cubic, spherical, thin cubic, and spherical shell SV. This method is more efficient for less symmetric SV shapes.

  9. Equilibrium fluctuations of liquid state static properties in a subvolume by molecular dynamics.

    PubMed

    Heyes, D M; Dini, D; Smith, E R

    2016-09-14

    System property fluctuations increasingly dominate a physical process as the sampling volume decreases. The purpose of this work is to explore how the fluctuation statistics of various thermodynamic properties depend on the sampling volume, using molecular dynamics (MD) simulations. First an examination of various expressions for calculating the bulk pressure of a bulk liquid is made, which includes a decomposition of the virial expression into two terms, one of which is the Method of Planes (MOP) applied to the faces of the cubic simulation cell. Then an analysis is made of the fluctuations of local density, temperature, pressure, and shear stress as a function of sampling volume (SV). Cubic and spherical shaped SVs were used within a spatially homogeneous LJ liquid at a state point along the melting curve. It is shown that the MD-generated probability distribution functions (PDFs) of all of these properties are to a good approximation Gaussian even for SV containing only a few molecules (∼10), with the variances being inversely proportional to the SV volume, Ω. For small subvolumes the shear stress PDF fits better to a Gaussian than the pressure PDF. A new stochastic sampling technique to implement the volume averaging definition of the pressure tensor is presented, which is employed for cubic, spherical, thin cubic, and spherical shell SV. This method is more efficient for less symmetric SV shapes. PMID:27634268

  10. Tuning Morphologies of Langmuir Polymer Films Through Controlled Relaxations of Non-Equilibrium States.

    PubMed

    Chandran, Sivasurender; Dold, Stefanie; Buvignier, Amaury; Krannig, Kai-Steffen; Schlaad, Helmut; Reiter, Günter; Reiter, Renate

    2015-06-16

    Langmuir polymers films (LPFs) frequently form nonequilibrium states which are manifested in a decay of the surface pressure with time when the system is allowed to relax. Monitoring and manipulating the temporal evolution of these relaxations experimentally helps to shed light on the associated molecular reorganization processes. We present a systematic study based on different compression protocols and show how these reorganization processes impact the morphology of LPFs of poly(γ-benzyl-L-glutamate)(PBLG), visualized by means of atomic force microscopy. Upon continuous compression, a fibrillar morphology was formed with a surface decorated by squeezed-out islands. By contrast, stepwise compression promoted the formation of a fibrillar network with a bimodal distribution of fibril diameters, caused by merging of fibrils. Finally, isobaric compression induced in-plane compaction of the monolayer. We correlate these morphological observations with the kinetics of the corresponding relaxations, described best by a sum of two exponential functions with different time scales representing two molecular processes. We discuss the observed kinetics and the resulting morphologies in the context of nucleation and growth, characteristic for first-order phase transitions. Our results demonstrate that the preparation conditions of LPFs have tremendous impact on ordering of the molecules and hence various macroscopic properties of such films.

  11. Equilibrium fluctuations of liquid state static properties in a subvolume by molecular dynamics.

    PubMed

    Heyes, D M; Dini, D; Smith, E R

    2016-09-14

    System property fluctuations increasingly dominate a physical process as the sampling volume decreases. The purpose of this work is to explore how the fluctuation statistics of various thermodynamic properties depend on the sampling volume, using molecular dynamics (MD) simulations. First an examination of various expressions for calculating the bulk pressure of a bulk liquid is made, which includes a decomposition of the virial expression into two terms, one of which is the Method of Planes (MOP) applied to the faces of the cubic simulation cell. Then an analysis is made of the fluctuations of local density, temperature, pressure, and shear stress as a function of sampling volume (SV). Cubic and spherical shaped SVs were used within a spatially homogeneous LJ liquid at a state point along the melting curve. It is shown that the MD-generated probability distribution functions (PDFs) of all of these properties are to a good approximation Gaussian even for SV containing only a few molecules (∼10), with the variances being inversely proportional to the SV volume, Ω. For small subvolumes the shear stress PDF fits better to a Gaussian than the pressure PDF. A new stochastic sampling technique to implement the volume averaging definition of the pressure tensor is presented, which is employed for cubic, spherical, thin cubic, and spherical shell SV. This method is more efficient for less symmetric SV shapes.

  12. Redox state and energetic equilibrium determine the magnitude of stress in Hydrilla verticillata upon exposure to arsenate.

    PubMed

    Srivastava, Sudhakar; Suprasanna, Penna; D'Souza, Stanislaus Francis

    2011-10-01

    Arsenic (As) is a potential hazard to plants' health, however the mechanisms of its toxicity are yet to be properly understood. To determine the impact of redox state and energetic in stress imposition, plants of Hydrilla verticillata (L.f.) Royle, which are known to be potential accumulator of As, were exposed to 100 and 500 μM arsenate (AsV) for 4 to 96 h. Plants demonstrated significant As accumulation with the maximum being at 500 μM after 96 h (568 μg g(-1) dry weight, dw). The accumulation of As led to a significant increase in the level of reactive oxygen species, nitric oxide, carbonyl, malondialdehyde, and percentage of DNA degradation. In addition, the activity of pro-oxidant enzymes like NADPH oxidase and ascorbate oxidase also showed significant increases. These parameters collectively indicated oxidative stress, which in turn caused an increase in percentage of cell death. These negative effects were seemingly linked to an altered energetic and redox equilibrium [analyzed in terms of ATP/ADP, NADH/NAD, NADPH/NADP, reduced glutathione/oxidized glutathione, and ascorbate/dehydroascobate ratios]. Although there was significant increase in the levels of phytochelatins, the As chelating ligands, a large amount of As was presumably present as free ion particularly at 500 μM AsV, which supposedly produced toxic responses. In conclusion, the study demonstrated that the magnitude of disturbance to redox and energetic equilibrium of plants upon AsV exposure determines the extent of toxicity to plants.

  13. Molecular simulations of Hugoniots of detonation product mixtures at chemical equilibrium: Microscopic calculation of the Chapman-Jouguet state

    NASA Astrophysics Data System (ADS)

    Bourasseau, Emeric; Dubois, Vincent; Desbiens, Nicolas; Maillet, Jean-Bernard

    2007-08-01

    In this work, we used simultaneously the reaction ensemble Monte Carlo (ReMC) method and the adaptive Erpenbeck equation of state (AE-EOS) method to directly calculate the thermodynamic and chemical equilibria of mixtures of detonation products on the Hugoniot curve. The ReMC method [W. R. Smith and B. Triska, J. Chem. Phys. 100, 3019 (1994)] allows us to reach the chemical equilibrium of a reacting mixture, and the AE-EOS method [J. J. Erpenbeck, Phys. Rev. A 46, 6406 (1992)] constrains the system to satisfy the Hugoniot relation. Once the Hugoniot curve of the detonation product mixture is established, the Chapman-Jouguet (CJ) state of the explosive can be determined. A NPT simulation at PCJ and TCJ is then performed in order to calculate direct thermodynamic properties and the following derivative properties of the system using a fluctuation method: calorific capacities, sound velocity, and Grüneisen coefficient. As the chemical composition fluctuates, and the number of particles is not necessarily constant in this ensemble, a fluctuation formula has been developed to take into account the fluctuations of mole number and composition. This type of calculation has been applied to several usual energetic materials: nitromethane, tetranitromethane, hexanitroethane, PETN, and RDX.

  14. Steady-state film-boiling data in rod-bundle geometry and non-equilibrium correlation assessment

    SciTech Connect

    Yoder, G.L.; Morris, D.G.; Mullins, C.B.; Ott, L.J.; Reed, D.A.

    1982-01-01

    A series of 22 steady-state, rod bundle, dispersed flow film boiling experiments has been performed in the Thermal-Hydraulic Test Facility (THTF), a pressurized-water loop containing 64 full-length electrically heated rods. Test parameters in the upflow experiments cover a wide range of conditions typical of those which might be encountered during a nuclear reactor loss-of-coolant accident. Local equilibrium fluid conditions were calculated using mass and energy conservation considerations. Experimentally determined heat transfer coefficients were compared to several available film boiling heat transfer correlations: Dougall-Rohsenow, Groeneveld 5.7, Groeneveld-Delorme, Chen, Jones-Zuber, and Yoder-Rohsenow. The Groeneveld 5.7 correlation tended to predict the data better than any other correlation tested. The Dougall-Rohsenow correlation tends to overpredict the data while the Yoder-Rohsenow correlation predicted the data better than the other nonequilibrium correlations examined. However, all of the nonequilibrium correlations generally underpredict the heat transfer.

  15. Quasi-Equilibrium States in the Tropics Simulated by a Cloud-Resolving Model. Part 1; Specific Features and Budget Analysis

    NASA Technical Reports Server (NTRS)

    Shie, C.-L.; Tao, W.-K.; Simpson, J.; Sui, C.-H.; Starr, David OC. (Technical Monitor)

    2001-01-01

    A series of long-term integrations using the two-dimensional Goddard Cumulus Ensemble (GCE) model were performed by altering imposed environmental components to produce various quasi-equilibrium thermodynamic states. Model results show that the genesis of a warm/wet quasi-equilibrium state is mainly due to either strong vertical wind shear (from nudging) or large surface fluxes (from strong surface winds), while a cold/dry quasi-equilibrium state is attributed to a remarkably weakened mixed-wind shear (from vertical mixing due to deep convection) along with weak surface winds. In general, latent heat flux and net large-scale temperature forcing, the two dominant physical processes, dominate in the beginning stage of the simulated convective systems, then considerably weaken in the final stage, which leads to quasi-equilibrium states. A higher thermodynamic regime is found to produce a larger rainfall amount, as convective clouds are the leading source of rainfall over stratiform clouds even though the former occupy much less area. Moreover, convective clouds are more likely to occur in the presence of strong surface winds (latent heat flux), while stratiform clouds (especially the well-organized type) are favored in conditions with strong wind shear (large-scale forcing). The convective systems, which consist of distinct cloud types due to the variation in horizontal winds, are also found to propagate differently. Accordingly, convective systems with mixed-wind shear generally propagate in the direction of shear, while the system with strong (multidirectional) wind shear propagates in a more complex way. Based on the results from the temperature (Q1) and moisture (Q2) budgets, cloud-scale eddies are found to act as a hydrodynamic 'vehicle' that cascades the heat and moisture vertically. Several other specific features such as atmospheric stability, CAPE, and mass fluxes are also investigated and found to be significantly different between diverse quasi-equilibrium

  16. Experimentally determined dissolution kinetics of Na-rich borosilicate glass at far from equilibrium conditions: Implications for Transition State Theory

    SciTech Connect

    Icenhower, Jonathan P.; McGrail, B. Peter; Shaw, Wendy J.; Pierce, Eric M.; Nachimuthu, Ponnusamy; Shuh, David K.; Rodriguez, Elsa A.; Steele, Jackie L.

    2008-04-14

    correlates with the forward rate of reaction. Thus, dissolution appears to be rate-limited by rupture of the Si—O bond, which is consistent with the tenants of Transition State Theory (TST). Therefore, dissolution at far from equilibrium conditions is dependent upon the speed of the rate-controlling elementary reaction and not on the sum of the free energies of hydration of the constituents of boroaluminosilicate glass.

  17. Experimentally determined dissolution kinetics of Na-rich borosilicate glass at far from equilibrium conditions: Implications for Transition State Theory

    NASA Astrophysics Data System (ADS)

    Icenhower, Jonathan P.; McGrail, B. Peter; Shaw, Wendy J.; Pierce, Eric M.; Nachimuthu, P.; Shuh, David K.; Rodriguez, Elsa A.; Steele, Jackie L.

    2008-06-01

    rate-limited by rupture of the Si-O bond, which is consistent with the tenants of Transition State Theory (TST). Therefore, dissolution at far from equilibrium conditions is dependent upon the speed of the rate-controlling elementary reaction and not on the sum of the free energies of hydration of the constituents of boroaluminosilicate glass.

  18. [Wernicke encephalopathy accompanying linitis plastica].

    PubMed

    Soós, Zsuzsanna; Salamon, Mónika; Oláh, Roland; Czégeni, Anna; Salamon, Ferenc; Folyovich, András; Winkler, Gábor

    2014-01-01

    Wernicke encephalopathy (or Wernicke-Korsakoff encephalopathy) is a rarely diagnosed neurological disorder, which is caused by vitamin B1 deficiency. In the classical form it is characterized by a typical triad (confusion, oculomotor disturbance and ataxia), however, in the majority of the cases only confusion is present. It can be frequently observed in subjects with chronic alcohol consumption, but it may accompany different pathological states of which end stage malignant diseases are the most importants, where confusion may have different backgrounds. The authors present the case of an old male patient with advanced gastric cancer recognised and treated vitamin B1 deficiency, and they draw attention to difficulties of the diagnosis of Wernicke's disease. PMID:24379094

  19. Distinguishing between keto-enol and acid-base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants.

    PubMed

    Falklöf, Olle; Durbeej, Bo

    2014-11-15

    Although recent years have seen much progress in the elucidation of the mechanisms underlying the bioluminescence of fireflies, there is to date no consensus on the precise contributions to the light emission from the different possible forms of the chemiexcited oxyluciferin (OxyLH2) cofactor. Here, this problem is investigated by the calculation of excited-state equilibrium constants in aqueous solution for keto-enol and acid-base reactions connecting six neutral, monoanionic and dianionic forms of OxyLH2. Particularly, rather than relying on the standard Förster equation and the associated assumption that entropic effects are negligible, these equilibrium constants are for the first time calculated in terms of excited-state free energies of a Born-Haber cycle. Performing quantum chemical calculations with density functional theory methods and using a hybrid cluster-continuum approach to describe solvent effects, a suitable protocol for the modeling is first defined from benchmark calculations on phenol. Applying this protocol to the various OxyLH2 species and verifying that available experimental data (absorption shifts and ground-state equilibrium constants) are accurately reproduced, it is then found that the phenolate-keto-OxyLH(-) monoanion is intrinsically the preferred form of OxyLH2 in the excited state, which suggests a potential key role for this species in the bioluminescence of fireflies.

  20. Response reactions: equilibrium coupling.

    PubMed

    Hoffmann, Eufrozina A; Nagypal, Istvan

    2006-06-01

    It is pointed out and illustrated in the present paper that if a homogeneous multiple equilibrium system containing k components and q species is composed of the reactants actually taken and their reactions contain only k + 1 species, then we have a unique representation with (q - k) stoichiometrically independent reactions (SIRs). We define these as coupling reactions. All the other possible combinations with k + 1 species are the coupled reactions that are in equilibrium when the (q - k) SIRs are in equilibrium. The response of the equilibrium state for perturbation is determined by the coupling and coupled equilibria. Depending on the circumstances and the actual thermodynamic data, the effect of coupled equilibria may overtake the effect of the coupling ones, leading to phenomena that are in apparent contradiction with Le Chatelier's principle. PMID:16722770

  1. Electrooptical Absorption Measurements (EOAM) Testify Existence of two Conformers of Prodan and Laurdan with Different Dipole Moments in Equilibrium Ground and Franck-Condon Excited State.

    PubMed

    Nemkovich, N A; Detert, H; Roeder, N

    2016-09-01

    The results from the electrooptical absorption measurements (EOAM) on the equilibrium ground and excited Franck-Condon state dipole moments of Prodan and Laurdan in 1,4-dioxane are presented. As follows from experiments Prodan and Laurdan in the equilibrium ground and excited Franck-Condon state have two conformers with considerably different dipole moments. The electrical dipole moments and the transition dipole moment, obtained from the short-wavelength region of the absorption spectrum are parallel. The electrical dipole moments measured at the long-wavelength spectral region are parallel to each other but not parallel to the transition dipole moment m a. The angle θ between the transition dipole moment m a and the dipole moment in the equilibrium ground state μ g of the long-wavelength conformer is about 30(0) for both probes. Obtained results evidence that donor-acceptor pairs of the short-wavelength and long-wavelength conformers are not located on the same axis. Two low-energy conformers of Prodan have been found by density functional theory (DFT) calculations, differing in the orientation of the carbonyl group towards the naphthalene system.

  2. Ab initio MO study on equilibrium bond distance between Fe and pyridine in bis(pyridine)(porphinato) iron for various electronic states

    NASA Astrophysics Data System (ADS)

    Saito, Minoru; Kashiwagi, Hiroshi

    1985-04-01

    For bis(pyridine)(porphinato) iron [FeP(py)2], a correlation between the iron electronic state and the equilibrium Fe-Npy distance was investigated. Potential energy curves as a function of the Fe-Npy distance were calculated for low-spin, intermediate-spin, and high-spin states of the ferric and ferrous ions by the ab initio SCF MO method. The equilibrium Fe-Npy distances were obtained from the potential curves. The values obtained for the ferric low-spin and high-spin states were in good agreement with the experimental values for Fe(III)(OEP)(3-Clpy)2 within the differences, ±0.05 Å. The following significant features were found. The equilibrium distance is elongated by the occupation of the 3dz2 orbital and is shortened by the oxidation of the iron atom. The distance and the force constant for the symmetrical py-Fe-py stretching are strongly correlated with the overlap population between the 3dz2 orbital and pyridine-nitrogen orbitals.

  3. Part-Time Career Opportunities. Report No. 94-211 (to accompany S.792), United States Senate, Ninety-Fourth Congress, First Session.

    ERIC Educational Resources Information Center

    Congress of the U.S., Washington, DC. Senate Committee on Post Office and Civil Service.

    The document consists of a report submitted to the Senate by the Committee on Post Office and Civil Service regarding S.792, a bill to provide increased part-time employment opportunities by executive agencies of the United States government. The purpose of S.792 is to declare as policy that a certain regulated proportion of all positions in the…

  4. Local-equilibrium formalism applied to mechanics of solids

    SciTech Connect

    Kestin, J.

    1992-08-01

    The lecture starts with an expression of good wishes to George Herrmann on the occasion of his seventieth birthday and continues with a lament that the majority of research workers in the field of solid mechanics have failed to appreciate the power and relevance of ``conventional`` thermodynamics which is based on the acceptance of the hypothesis of local equilibrium (principle of local state). The lecture then proceeds to motivate the essential concepts of conventional thermodynamics and emphasizes the differences between the description of nonequilibrium states in physical space and equilibrium states in the Gibbsian phase space. It is asserted that the subject acquires its simplest form by the recognition of the relevance of Bridgman`s internal variables. With their aid it is possible to define the accompanying equilibrium state and the accompanying reversible process. An elimination of internal energy between the field equation of energy (First Law) and the Gibbs equation in rate form results in an explicit expression for the local rate of entropy production, {theta}. It is asserted that the preceding elements supplemented with appropriate rate equations result in a closed system of partial differential equations whose solution, subject to appropriate initial and boundary conditions, constitutes the process (``history``) under consideration. 11 refs.

  5. Local-equilibrium formalism applied to mechanics of solids

    SciTech Connect

    Kestin, J.

    1992-01-01

    The lecture starts with an expression of good wishes to George Herrmann on the occasion of his seventieth birthday and continues with a lament that the majority of research workers in the field of solid mechanics have failed to appreciate the power and relevance of conventional'' thermodynamics which is based on the acceptance of the hypothesis of local equilibrium (principle of local state). The lecture then proceeds to motivate the essential concepts of conventional thermodynamics and emphasizes the differences between the description of nonequilibrium states in physical space and equilibrium states in the Gibbsian phase space. It is asserted that the subject acquires its simplest form by the recognition of the relevance of Bridgman's internal variables. With their aid it is possible to define the accompanying equilibrium state and the accompanying reversible process. An elimination of internal energy between the field equation of energy (First Law) and the Gibbs equation in rate form results in an explicit expression for the local rate of entropy production, {theta}. It is asserted that the preceding elements supplemented with appropriate rate equations result in a closed system of partial differential equations whose solution, subject to appropriate initial and boundary conditions, constitutes the process ( history'') under consideration. 11 refs.

  6. Seven years of geomorphic change in the head of Monterey Canyon, CA: Steady state equilibrium or monotonic change?

    NASA Astrophysics Data System (ADS)

    Smith, D. P.; Kvitek, R. G.; Ross, E.; Iampietro, P.; Paull, C. K.; Sandersfeld, M.

    2010-12-01

    The head of Monterey submarine canyon has been surveyed with high-precision multibeam sonar at least once each year since September 2002. This poster provides a summary of changes between September 2002 and September 2008. Data were collected with a variety of Reson mulitbeam sonar heads, and logged with an ISIS data acquisition system. Vessel attitude was corrected using an Applanix POS MV equipped with an auxillary C-Nav 2050 GPS receiver. Data were processed and filtered and cleaned in Caris HIPS. Depth changes for various time spans were determined through raster subtraction of pairs of 3-m resolution bathymetric grids in ArcMap. The depth change analyses focused on the canyon floor, except where a landslide occurred on a wall, and where obvious gullying near the headwall had occurred during the time of our study. Canyon walls were generally excluded from analysis. The analysis area was 1,414,240 sq meters. The gross changes between 2002 and 2008 include net erosion of 2,300,000 m^3 +/- 800,000 m^3 of material from the canyon. The annualized rate of net sediment loss from this time frame agrees within an order of magnitude with our previously published estimates from earlier (shorter) time frames, so the erosion events seem to be moderate magnitude and frequent, rather than infrequent and catastrophic. The greatest sediment loss appears to be from lateral erosion of channel-bounding terraces rather than deepening or scouring of the existing channel axis. A single landslide event that occurred in summer 2003 had an initial slide scar (void) volume of 71,000 m^3. The scar was observed to increase annually, and had grown to approximately 96,000 m^3 by 2008. The initial slide was too small to be tsunamigenic. In contrast to the monotonic canyon axis widening, the shoreward terminus of the canyon (canyon lip) appears to be in steady state equilibrium with sediment supply entering the canyon from the littoral zone. The lip position, indicated by the clearly defined

  7. 31 CFR 560.507 - Accompanied baggage authorized.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... the United States directly or indirectly from Iran are authorized to import into the United States... Iran are authorized to export from the United States accompanied baggage normally incident to...

  8. 31 CFR 560.507 - Accompanied baggage authorized.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... the United States directly or indirectly from Iran are authorized to import into the United States... Iran are authorized to export from the United States accompanied baggage normally incident to...

  9. Text and References To Accompany "Map Showing the Thickness and Character of Quaternary Sediments in the Glaciated United States East of the Rocky Mountains"

    USGS Publications Warehouse

    Soller, David R.

    1992-01-01

    A 1:1,000,000-scale map of Quaternary deposits has been compiled for the glaciated area of the United States east of the Rocky Mountains (that is, the area covered by the Laurentide ice sheets). Parts of southern Ontario, areas beneath the Great Lakes, and parts of the submerged eastern seaboard are also included on the map. The map has three components that, together, provide the first regional three-dimensional view of these deposits. These map components are the surface distribution of Quaternary sediments, the total thickness of Quaternary sediments, and the distribution of significant buried Quaternary units. For many areas, this is the first map of Quaternary sediment thickness published at any scale. This report provides supporting information for the map, preliminary interpretations of sediment distribution, and the list of geologic sources used to generate the map. Within the mapped area, there is a particular need for three-dimensional geologic mapping to support decisions on water resources and land use. Approximately 40 percent of the U.S. population resides within the mapped area, which is less than one-quarter the size of the conterminous United States. This map is intended to supplement the more detailed mapping on which it is based and is designed to be a regional planning tool. Through the Pleistocene, large deposits of thick glacial sediment accumulated between certain late Wisconsinan glacial lobes, on bedrock topographic highs, whereas relatively thin deposits generally accumulated in the adjacent bedrock lowlands occupied by drainage and ice lobes. The lithology of the bedrock and its resistance to erosion in part controlled the patterns of ice lobation and the distribution of thick sediment. On a local scale, the spatial relation of these sediment masses to ice lobation has been suggested in places, and a regional correlation may have been assumed. This map provides the first comprehensive, regional view of glacial sediment thickness to permit

  10. A numerical tool for the calculation of non-equilibrium ionisation states in the solar corona and other astrophysical plasma environments

    NASA Astrophysics Data System (ADS)

    Bradshaw, S. J.

    2009-07-01

    Context: The effects of non-equilibrium processes on the ionisation state of strongly emitting elements in the solar corona can be extremely difficult to assess and yet they are critically important. For example, there is much interest in dynamic heating events localised in the solar corona because they are believed to be responsible for its high temperature and yet recent work has shown that the hottest (≥107 K) emission predicted to be associated with these events can be observationally elusive due to the difficulty of creating the highly ionised states from which the expected emission arises. This leads to the possibility of observing instruments missing such heating events entirely. Aims: The equations describing the evolution of the ionisaton state are a very stiff system of coupled, partial differential equations whose solution can be numerically challenging and time-consuming. Without access to specialised codes and significant computational resources it is extremely difficult to avoid the assumption of an equilibrium ionisation state even when it clearly cannot be justified. The aim of the current work is to develop a computational tool to allow straightforward calculation of the time-dependent ionisation state for a wide variety of physical circumstances. Methods: A numerical model comprising the system of time-dependent ionisation equations for a particular element and tabulated values of plasma temperature as a function of time is developed. The tabulated values can be the solutions of an analytical model, the output from a numerical code or a set of observational measurements. An efficient numerical method to solve the ionisation equations is implemented. Results: A suite of tests is designed and run to demonstrate that the code provides reliable and accurate solutions for a number of scenarios including equilibration of the ion population and rapid heating followed by thermal conductive cooling. It is found that the solver can evolve the ionisation

  11. The influence of Kapitza resistance on the establishment of stationary non-equilibrium states in superfluid 3He-4He solutions

    NASA Astrophysics Data System (ADS)

    Vihtinskaya, T. G.; Nemchenko, K. E.; Rogova, S. Yu.

    2016-08-01

    We examine the establishment of stationary non-equilibrium states when a flow of heat is turned on in superfluid solutions with a sufficiently high (9.8%) concentration of 3He. We study the influence of possible relaxation mechanisms, focusing on the Kapitza jump in particular, on the process of establishing a constant temperature gradient. We found the thermal diffusivity, thermal conductivity and the Kapitza coefficients by comparing the theoretical calculations against experimental data. It is shown that it is necessary to include the Kapitza jump in order to perform a quantitative description of the experimental data.

  12. Immunity by equilibrium.

    PubMed

    Eberl, Gérard

    2016-08-01

    The classical model of immunity posits that the immune system reacts to pathogens and injury and restores homeostasis. Indeed, a century of research has uncovered the means and mechanisms by which the immune system recognizes danger and regulates its own activity. However, this classical model does not fully explain complex phenomena, such as tolerance, allergy, the increased prevalence of inflammatory pathologies in industrialized nations and immunity to multiple infections. In this Essay, I propose a model of immunity that is based on equilibrium, in which the healthy immune system is always active and in a state of dynamic equilibrium between antagonistic types of response. This equilibrium is regulated both by the internal milieu and by the microbial environment. As a result, alteration of the internal milieu or microbial environment leads to immune disequilibrium, which determines tolerance, protective immunity and inflammatory pathology.

  13. 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.

  14. 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.

  15. Equilibrium intermediate-state patterns in a type-I superconducting slab in an arbitrarily oriented applied magnetic field

    SciTech Connect

    Clem, John; Prozorov, Ruslan; Wijngaarden, Rinke J.

    2013-09-04

    The equilibrium topology of superconducting and normal domains in flat type-I superconductors is investigated. Important improvements with respect to previous work are that (1) the energy of the external magnetic field, as deformed by the presence of superconducting domains, is calculated in the same way for three different topologies and (2) calculations are made for arbitrary orientation of the applied field. A phase diagram is presented for the minimum-energy topology as a function of applied field magnitude and angle. For small (large) applied fields, normal (superconducting) tubes are found, while for intermediate fields, parallel domains have a lower energy. The range of field magnitudes for which the superconducting-tubes structure is favored shrinks when the field is more in-plane oriented.

  16. Equilibrium intermediate-state patterns in a type-I superconducting slab in an arbitrarily oriented applied magnetic field

    DOE PAGES

    Clem, John; Prozorov, Ruslan; Wijngaarden, Rinke J.

    2013-09-04

    The equilibrium topology of superconducting and normal domains in flat type-I superconductors is investigated. Important improvements with respect to previous work are that (1) the energy of the external magnetic field, as deformed by the presence of superconducting domains, is calculated in the same way for three different topologies and (2) calculations are made for arbitrary orientation of the applied field. A phase diagram is presented for the minimum-energy topology as a function of applied field magnitude and angle. For small (large) applied fields, normal (superconducting) tubes are found, while for intermediate fields, parallel domains have a lower energy. Themore » range of field magnitudes for which the superconducting-tubes structure is favored shrinks when the field is more in-plane oriented.« less

  17. 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. PMID:27083583

  18. Rapid-Equilibrium Enzyme Kinetics

    ERIC Educational Resources Information Center

    Alberty, Robert A.

    2008-01-01

    Rapid-equilibrium rate equations for enzyme-catalyzed reactions are especially useful because if experimental data can be fit by these simpler rate equations, the Michaelis constants can be interpreted as equilibrium constants. However, for some reactions it is necessary to use the more complicated steady-state rate equations. Thermodynamics is…

  19. Equilibrium Shaping

    NASA Astrophysics Data System (ADS)

    Izzo, Dario; Petazzi, Lorenzo

    2006-08-01

    We present a satellite path planning technique able to make identical spacecraft aquire a given configuration. The technique exploits a behaviour-based approach to achieve an autonomous and distributed control over the relative geometry making use of limited sensorial information. A desired velocity is defined for each satellite as a sum of different contributions coming from generic high level behaviours: forcing the final desired configuration the behaviours are further defined by an inverse dynamic calculation dubbed Equilibrium Shaping. We show how considering only three different kind of behaviours it is possible to acquire a number of interesting formations and we set down the theoretical framework to find the entire set. We find that allowing a limited amount of communication the technique may be used also to form complex lattice structures. Several control feedbacks able to track the desired velocities are introduced and discussed. Our results suggest that sliding mode control is particularly appropriate in connection with the developed technique.

  20. Pulse FT NMR of non-equilibrium states of half-integer spin quadrupolar nuclei in single crystals.

    PubMed

    Nakashima, Thomas T; Harris, Kristopher J; Wasylishen, Roderick E

    2010-02-01

    For quadrupolar nuclei with spin quantum numbers equal to 3/2, 5/2 and 7/2, the intensities of the NMR transitions in a single crystal are examined as a function of the rf excitation flip angle. Single-quantum NMR intensities are calculated using density matrix theory beginning under various non-equilibrium conditions and are compared with those determined experimentally. As a representative spin-3/2 system, the flip-angle dependence of the (23)Na NMR intensities of a single crystal of NaNO(3) was investigated beginning with the inversion of the populations associated with one of the satellite transitions. Subsequently, the populations of both satellite transitions were inverted using highly frequency-selective hyperbolic secant pulses. Calculated and experimental intensities are in good agreement. As an example of a spin-5/2 system, the flip-angle dependence of the (27)Al NMR transition intensities was determined using a single crystal of sapphire, Al(2)O(3), starting under different nuclear spin population conditions. The experimental trends mimicked those predicted by the density matrix calculations but the agreement was not as good as for the spin-3/2 case. Some SIMPSON simulations were also carried out to confirm the results generated by our density matrix calculations. The theoretical flip-angle behavior of the NMR transition intensities obtained from a spin-7/2 spin system is also discussed.

  1. The computerized derivation of rate equations for enzyme reactions on the basis of the pseudo-steady-state assumption and the rapid-equilibrium assumption.

    PubMed Central

    Ishikawa, H; Maeda, T; Hikita, H; Miyatake, K

    1988-01-01

    A computer program is developed for the derivation of the rate equation for enzyme reactions on the basis of the pseudo-steady-state assumption and the combination of the pseudo-steady-state and the rapid-equilibrium assumptions. The program not only has an easy input method, but also can obtain a complete rate equation in itself on only one run. The usefulness of the program is demonstrated by deriving the rate equations for some typical enzyme reactions. Details of the program have been deposited as Supplementary Publication SUP 50141 (42 pages) at the British Library Lending Division, Boston Spa, Wetherby, West Yorkshire LS23 7QB, U.K., from whom copies may be obtained as indicated in Biochem. J. (1988), 249, 5. PMID:3390151

  2. Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD{sub 3}CN treated with a parallel multi-state EVB model

    SciTech Connect

    Glowacki, David R.; Orr-Ewing, Andrew J.; Harvey, Jeremy N.

    2015-07-28

    We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD{sub 3}CN → DF + CD{sub 2}CN reaction in CD{sub 3}CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD{sub 3}CN solvent, equilibrium power spectra of DF in CD{sub 3}CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol{sup −1} localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD{sub 3}CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational

  3. Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model

    NASA Astrophysics Data System (ADS)

    Glowacki, David R.; Orr-Ewing, Andrew J.; Harvey, Jeremy N.

    2015-07-01

    We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD3CN → DF + CD2CN reaction in CD3CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD3CN solvent, equilibrium power spectra of DF in CD3CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ˜23 kcal mol-1 localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD3CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational relaxation of the nascent DF results in a spectral

  4. Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.

    PubMed

    Glowacki, David R; Orr-Ewing, Andrew J; Harvey, Jeremy N

    2015-07-28

    We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD3CN → DF + CD2CN reaction in CD3CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD3CN solvent, equilibrium power spectra of DF in CD3CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol(-1) localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD3CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational relaxation of the nascent DF results in a spectral

  5. Equilibrium charge state distributions of Ni, Co, and Cu beams in molybdenum foil at 2 MeV/u

    NASA Astrophysics Data System (ADS)

    Gastis, Panagiotis; Perdikakis, George; Robertson, Daniel; Bauder, Will; Skulski, Michael; Collon, Phillipe; Anderson, Tyler; Ostdiek, Karen; Aprahamian, Ani; Lu, Wenting; Almus, Robert

    2015-10-01

    The charge states of heavy-ions are important for the study of nuclear reactions in inverse kinematics when electromagnetic recoil mass spectrometers are used. The passage of recoil products through a material, like the windows of gas cells or charge state boosters, results a charge state distribution (CSD) in the exit. This distribution must be known for the extraction of any cross section since only few charge-state can be transmitted through a magnetic separator separator for a given setting. The calculation of CSDs for heavy ions is challenging. Currently we rely on semi-empirical models with unknown accuracy for ion/target combinations in the Z > 20 region. In the present study were measured the CSDs of the stable 60Ni, 59Co, and 63Cu beams while passing through a 1 μm molybdenum foil. The beam energies were 1.84 MeV/u, 2.09 MeV/u, and 2.11 MeV/u for the 60Ni, 59Co, and 63Cu respectively. The results of this study mainly check the accuracy of the semi-empirical models used by the program LISE++, on calculating CSDs for ion/target combinations of Z > 20. In addition, other empirical models on calculating mean charge states were compared and checked.

  6. Influence of disorder on ageing and memory effects in non-equilibrium critical dynamics of 3D Ising model relaxing from an ordered state

    NASA Astrophysics Data System (ADS)

    Prudnikov, Vladimir V.; Prudnikov, Pavel V.; Pospelov, Evgeny A.

    2016-04-01

    We have performed a numerical investigation of the influence of disorder on the dynamical non-equilibrium evolution of a 3D site-diluted Ising model from a low-temperature initial state with magnetization m 0  =  1. It is shown that two-time dependences of the autocorrelation and integrated response functions for systems with spin concentrations p  =  1.0, 0.95, 0.8, 0.6 and 0.5 demonstrate ageing properties with anomalous slowing-down relaxation and violation of the fluctuation-dissipation ratio. It was revealed that during non-equilibrium critical dynamics in the long-time regime t-{{t}\\text{w}}\\gg {{t}\\text{w}}\\gg 1 the autocorrelation functions for diluted systems are extremely slow due to the pinning of domain walls on impurity sites. We have found that the fluctuation-dissipation ratio {{X}∞}=0 for diluted systems with spin concentration p  <  1 while the pure system is characterized by {{X}∞}=0.784(7) . The autocorrelation function power-law delay becomes the same as for the time dependence of the magnetization in the critical point and is characterized by exponent -β /zν . Also, for diluted systems we reveal memory effects for critical evolution in the ageing regime with realization of cyclic temperature change and quenching at T<{{T}\\text{c}} .

  7. Conformational states of the nicotinic acetylcholine receptor from Torpedo californica induced by the binding of agonists, antagonists, and local anesthetics. Equilibrium measurements using tritium-hydrogen exchange

    SciTech Connect

    McCarthy, M.P.; Stroud, R.M.

    1989-01-10

    The tritium-hydrogen exchange kinetics of Torpedo californica AChR, in native membrane vesicles at pH 7.4 and 0 degrees C, have been analyzed in the presence of agonists, partial agonists, local anesthetics, and competitive antagonists. The agonists carbamylcholine (10 microM-1 mM) and suberyldicholine (10 microM) and the partial agonists decamethonium (25 microM and 1 mM) and hexamethonium (1 mM) have no effect on the exchange kinetics, although at lower concentration carbamylcholine may slightly accelerate exchange. Nondesensitizing local anesthetics do affect the exchange behavior, dependent on concentration. Procaine at 500 microM moderately retards exchange while procaine at 10 mM and tetracaine at 5 mM slightly accelerate exchange. The competitive antagonist alpha-bungarotoxin retards exchange significantly, as does d-tubocurarine although to a lesser extent. These results suggest that the resting and desensitized conformations of the AChR are very similar in overall solvent accessibility and that at lower concentrations noncompetitive blockers such as procaine may stabilize a less solvent-accessible state of the AChR. The competitive antagonists alpha-bungarotoxin and d-tubocurare also stabilize a dynamically restricted, less solvent-accessible conformation of the acetylcholine receptor, demonstrating that a large conformational change accompanies binding of these toxins. Any change in conformation which may accompany desensitization is very different from these effects.

  8. Comment on the role of thermodynamic representations in the study of fluids in far from equilibrium steady states

    NASA Astrophysics Data System (ADS)

    Llebot, J. E.; Tremblay, A.-M. S.

    1986-03-01

    It is shown that calculations of fluctuations in fluids driven into a stationary state by a temperature gradient are independent of the thermodynamic representation even to nonlinear order in the temperature gradient. The contrast between this result and the conjecture of Garibay-Jiménez and García-Colin, Physica 130A (1985) 616, is clarified.

  9. Equilibrium charge state distributions of 1--30 keV atomic projectiles transiting thin carbon foils

    SciTech Connect

    Funsten, H.O.; Barraclough, B.L.; McComas, D.J.

    1992-01-01

    We have investigated the exit charge state distributions of 1--30 keV H, He, C, N, O, Ne, and Ar ions that transit thin carbon foils. In this velocity regime which is less than the Bohr velocity, the dominant charge states are neutrals and singly positive ions. Therefore, the charge state distributions are dependent primarily on electron loss by neutrals with an associated electron loss cross section al and electron capture by singly ionized species with an associated electron capture cross section {sigma}{sub c}. Using empirical charge state distributions, the ratio {sigma}{sub 1}/{sigma}{sub c} is shown to have a quadratic dependence on the projectile velocity and is fit to the equation A(E{sub F}-E{sub T})/m where E{sub F} is the exit projectile energy, m is its mass, and A and E{sub T} are constants. A pronounced shell effect is observed: the constant A is dependent on the principle quantum number of the projectile, and E{sub T} depends on the number of projectile valence electrons.

  10. Equilibrium charge state distributions of 1--30 keV atomic projectiles transiting thin carbon foils

    SciTech Connect

    Funsten, H.O.; Barraclough, B.L.; McComas, D.J.

    1992-10-01

    We have investigated the exit charge state distributions of 1--30 keV H, He, C, N, O, Ne, and Ar ions that transit thin carbon foils. In this velocity regime which is less than the Bohr velocity, the dominant charge states are neutrals and singly positive ions. Therefore, the charge state distributions are dependent primarily on electron loss by neutrals with an associated electron loss cross section al and electron capture by singly ionized species with an associated electron capture cross section {sigma}{sub c}. Using empirical charge state distributions, the ratio {sigma}{sub 1}/{sigma}{sub c} is shown to have a quadratic dependence on the projectile velocity and is fit to the equation A(E{sub F}-E{sub T})/m where E{sub F} is the exit projectile energy, m is its mass, and A and E{sub T} are constants. A pronounced shell effect is observed: the constant A is dependent on the principle quantum number of the projectile, and E{sub T} depends on the number of projectile valence electrons.

  11. Far-from-Equilibrium Field Theory of Many-Body Quantum Spin Systems: Prethermalization and Relaxation of Spin Spiral States in Three Dimensions

    NASA Astrophysics Data System (ADS)

    Babadi, Mehrtash; Demler, Eugene; Knap, Michael

    2015-10-01

    We study theoretically the far-from-equilibrium relaxation dynamics of spin spiral states in the three-dimensional isotropic Heisenberg model. The investigated problem serves as an archetype for understanding quantum dynamics of isolated many-body systems in the vicinity of a spontaneously broken continuous symmetry. We present a field-theoretical formalism that systematically improves on the mean field for describing the real-time quantum dynamics of generic spin-1 /2 systems. This is achieved by mapping spins to Majorana fermions followed by a 1 /N expansion of the resulting two-particle-irreducible effective action. Our analysis reveals rich fluctuation-induced relaxation dynamics in the unitary evolution of spin spiral states. In particular, we find the sudden appearance of long-lived prethermalized plateaus with diverging lifetimes as the spiral winding is tuned toward the thermodynamically stable ferro- or antiferromagnetic phases. The emerging prethermalized states are characterized by different bosonic modes being thermally populated at different effective temperatures and by a hierarchical relaxation process reminiscent of glassy systems. Spin-spin correlators found by solving the nonequilibrium Bethe-Salpeter equation provide further insight into the dynamic formation of correlations, the fate of unstable collective modes, and the emergence of fluctuation-dissipation relations. Our predictions can be verified experimentally using recent realizations of spin spiral states with ultracold atoms in a quantum gas microscope [S. Hild et al., Phys. Rev. Lett. 113, 147205 (2014), 10.1103/PhysRevLett.113.147205].

  12. Simplifications of the derivations and forms of steady-state equations for non-equilibrium random substrate-modifier and allosteric enzyme mechanisms.

    PubMed Central

    Whitehead, E P

    1976-01-01

    The steady-state equations for "random" enzymic mechanisms (ones with alternative routes for substrate and enzyme to form enzyme-substrate complexes) are non-Michaelian and very complicated when a quasi-equilibrium approximation cannot be used. General methods for simplifying their forms and derivations are given and applied to several single-substrate mechanisms of general or topical interest. The special simplifications resulting from partial ordering of reaction mechanism, from gross inequalities of rate constants, and from special relationships between catalytic and dissociation rate constants, are considered with reference to allosteric mechanisms. Some equations mentioned, but not given here, and more detailed working out of some of those given, have been deposited as Supplementary Publication SUP 50069 (18 pages) at the British Library Lending Division, Boston Spa, Wetherby, West Yorkshire LS23 7BQ, U.K., from whom copies can be obtained on the terms given in Biochem. J. (1976) 153, 5. PMID:1008809

  13. Dielectric relaxation and the conformer equilibrium in the liquid and glassy states of β- D-fructose

    NASA Astrophysics Data System (ADS)

    Tombari, E.; Cardelli, C.; Salvetti, G.; Johari, G. P.

    2001-01-01

    To investigate the ionic and molecular dynamics in the liquid and glassy states of β- D-fructose, its dielectric relaxation spectra (12 Hz-500 kHz) and dynamic heat capacity (3.33 mHz) have been measured from 5 K above its melting point through the vitrification range, by allowing sufficient time for attainment of the conformer (or chemical) equilibria. Effects of the change in the conformer population on thermal cycling has been further studied. The dielectric behavior of liquid β- D-fructose is characteristically different from that of other molecular liquids in three ways: (i) the contribution to orientation polarization associated with the fast relaxation process, which persists in the glassy state, is relatively high in the liquid state of β- D-fructose; (ii) this contribution decreases with temperature exceptionally rapidly on cooling; and (iii) the difference in the rates of the two process is exceptionally large. The dynamic heat capacity change through the vitrification region is ˜160 J/(mol K), and is spread over ˜20 K range, and the enthalpy relaxation time is ˜50 s at 383 K. Transformation of β-pyranose to other conformers and other conformer transformation equilibria change on thermal cycling with the result that the overall relaxation rate increases at T>315 K and decreases at T<315 K. The relaxation spectrum becomes broader, the dc conductivity increases and the rate of the Johari-Goldstein relaxation whose Arrhenius energy is 42.1 kJ/mol increases.

  14. Noise-induced modulation of the relaxation kinetics around a non-equilibrium steady state of non-linear chemical reaction networks.

    PubMed

    Ramaswamy, Rajesh; Sbalzarini, Ivo F; González-Segredo, Nélido

    2011-01-28

    Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confinement increases the lifetimes of all species that are involved in any non-linear reaction as a reactant. Burst monotonically increases or decreases lifetimes. Competition between burst-induced and confinement-induced modulation may hence lead to a non-monotonic modulation. We quantify lifetime as the integral of the time autocorrelation function (ACF) of concentration fluctuations around a non-equilibrium steady state of the reaction network. Furthermore, we look at the first and second derivatives of the ACF, each of which is affected in opposite ways by burst and confinement. This allows discriminating between these two noise sources. We analytically derive the ACF from the linear Fokker-Planck approximation of the chemical master equation in order to establish a baseline for the burst-induced modulation at low confinement. Effects of higher confinement are then studied using a partial-propensity stochastic simulation algorithm. The results presented here may help understand the mechanisms that deviate stochastic kinetics from its deterministic counterpart. In addition, they may be instrumental when using fluorescence-lifetime imaging microscopy (FLIM) or fluorescence-correlation spectroscopy (FCS) to measure confinement and burst in systems with known reaction rates, or, alternatively, to correct for the effects of confinement and burst when experimentally measuring reaction rates.

  15. On the equilibrium of a extremely extended and diluted magneto-matter state subject to its weight.

    NASA Astrophysics Data System (ADS)

    Berdichevsky, Daniel

    Solutions to the force relationship between the magnetic stresses and the self-gravitational force are discussed for a simple homogeneous distribution of matter coalescent to a magnetic field in a cylindrical geometry. Consideration are given to the needed permeability of the medium to make it capable of supporting many times the mass of the Sun, on an extension of several parsecs to kiloparsec. This state of self organization of matter and magnetic field (magneto-matter state) has proven useful interpretation for the explanation of anomalous thermodynamic of the gas of electrons contained in flux-tubes with a twist, low-beta, often observed at 1 AU in the interplanetary medium, Berdichevsky and Shefers, 2015. This state of matter, which most basic property, the freezing in the magnetic field, see e.g., Chew et al, 1956, has proved to exist in the regions where robotic observations in the near and far space perform detailed observations of magnetic fields, and extreme dilute plasma (commonly about 1000 to 0.1 or less ionized particles per cubic cm). This work is in many ways an extension of Alfven work on magnetized space plasmas, Alven, 1942. Berdichevsky, D.B., and K., Schefers, ApJ, 803, 70, 2015, doi: 10.1088/0004-637X/805/1/70 Chew, G.F., M.L., Goldberger, and F.E. Low, 1956, the Royal Soc. London, section Math & Phys Sc., 236, pp. 112. Alfv'e n, H (1942). ``Existence of electromagnetic-hydrodynamic waves.'' Nature 150, 405 doi:10.1038/150405d0

  16. Non-linear dynamics of the photodissociation of nitrous oxide: equilibrium points, periodic orbits, and transition states.

    PubMed

    Mauguiere, Frederic; Farantos, Stavros C; Suarez, Jaime; Schinke, Reinhard

    2011-06-28

    The diffuse vibrational bands, observed in the ultraviolet photodissociation spectrum of nitrous oxide by exciting the molecule in the first (1)A' state, have recently been attributed to resonances localized mainly in the NN stretch and bend degrees of freedom. To further investigate the origin of this localization, fundamental families of periodic orbits emanating from several stationary points of the (1)A' potential energy surface and bifurcations of them are computed. We demonstrate that center-saddle bifurcations of periodic orbits are the main mechanism for creating stable regions in phase space that can support the partial trapping of the wave packet, and thus they explain the observed spectra. A non-linear mechanical methodology, which involves the calculation of equilibria, periodic orbits, and transition states in normal form coordinates, is applied for an in detail exploration of phase space. The fingerprints of the phase space structures in the quantum world are identified by solving the time dependent Schrödinger equation and calculating autocorrelation functions. This demonstrates that different reaction channels could be controlled if exact knowledge of the phase space structure is available to guide the initial excitation of the molecule.

  17. Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II.

    PubMed

    Isobe, Hiroshi; Shoji, Mitsuo; Shen, Jian-Ren; Yamaguchi, Kizashi

    2016-01-19

    We have performed hybrid density functional theory (DFT) calculations to investigate how chemical equilibria can be described in the S3 state of the oxygen-evolving complex in photosystem II. For a chosen 340-atom model, 1 stable and 11 metastable intermediates have been identified within the range of 13 kcal mol(-1) that differ in protonation, charge, spin, and conformational states. The results imply that reversible interconversion of these intermediates gives rise to dynamic equilibria that involve processes with relocations of protons and electrons residing in the Mn4CaO5 cluster, as well as bound water ligands, with concomitant large changes in the cluster geometry. Such proton tautomerism and redox isomerism are responsible for reversible activation/deactivation processes of substrate oxygen species, through which Mn-O and O-O bonds are transiently ruptured and formed. These results may allow for a tentative interpretation of kinetic data on substrate water exchange on the order of seconds at room temperature, as measured by time-resolved mass spectrometry. The reliability of the hybrid DFT method for the multielectron redox reaction in such an intricate system is also addressed.

  18. Equilibrium states of pancake vortices in layered superconductors: coupling of inter-layer ordering and in-layer ordering

    NASA Astrophysics Data System (ADS)

    Wu, Wenjuan; Zhao, H. J.; Zhou, Wei; Shi, Z. X.

    2016-10-01

    We numerically study the static configurations of pancake vortices in layered superconductors. We analyze how disordering induced by random pinning centers competes with inter-layer ordering and in-layer ordering. In general, for inter-layer ordering, 3D states composed of coupled vortex lines are formed for strong inter-layer coupling strength and weak pinning strength. In contrast, 2D states composed of decoupled individual pancake vortices are formed for weak inter-layer coupling strength and strong pinning strength. For in-layer ordering, with increasing pinning forces, the in-layer structure evolves from crystals to Bragg glasses (BGs), vortex glasses (VGs), and liquid-like structures. Changing the vortex density, an initially fast disordering, then slow ordering procedure is found for both in-layer and inter-layer ordering, which is a possible clue to second peak effect (SPE). The reason behind this non-monotonic behavior is discussed. Our results are summarized in a phase diagram in the plane of ‘inter-layer coupling strength s m versus pinning strength f p.

  19. Size specific steady-state accumulation-area ratio: an improvement for equilibrium-line estimation of small palaeoglaciers

    NASA Astrophysics Data System (ADS)

    Kern, Zoltán; László, Péter

    2010-09-01

    Characteristic distribution of the steady-state accumulation-area ratio (AAR 0) of valley and corrie glaciers was investigated in a global dataset comprised of 46 glaciers. There is a positive relationship between AAR 0 and glacier area with smaller glaciers having lower values of AAR 0 compared with larger glaciers. The relationship between glacier area (S) and steady-state AAR of studied glaciers can be optimally described by a logarithmic regression equation. This relationship is thought to be a globally valid approximation if the size of the glacier is not smaller than 10 -1 km 2. In the case of palaeoglaciers an AAR 0 value of 0.44 ± 0.07 is best applied on glaciers with areas in the range 0.1-1 km 2, 0.54 ± 0.07 for glaciers covering areas between 1 and 4 km 2 and 0.64 ± 0.04 for glaciers larger than 4 km 2. This assumes insignificant debris cover for the investigated palaeoglaciers. The proposed size-specific AAR 0 values take into account the geometric/hypsometric properties of (palaeo)glaciers. The results have major importance for palaeoglaciological reconstructions in many regions of former marginal/niche glaciation characterized by small former glaciers.

  20. NUCLEAR PHYSICS Resonances-Excitation Calculation Studies Investigation of Δ(3, 3) in Ground State of 90Zr Cold Finite Heavy Nucleus at Equilibrium and Under Large Compression

    NASA Astrophysics Data System (ADS)

    Mohammed, H. E. Abu-Sei'leek

    2011-01-01

    A non-relativistic microscopic mean field theory of finite nuclei is investigated where the nucleus is described as a collection of nucleons and delta resonances. The ground state properties of 90Zr nucleus have been investigated at equilibrium and large amplitude compression using a realistic effective baryon-baryon Hamiltonian based on Reid Soft Core (RSC) potential. The sensitivity of the ground state properties is studied, such as binding energy, nuclear radius, radial density distribution, and single particle energies to the degree of compression. It is found that the most of increasing in the nuclear energy generated under compression is used to create the massive Δ particles. For 90Zr nucleus under compression at 2.5 times density of the normal nuclear density, the excited nucleons to Δ's are increased sharply up to 14% of the total number of constituents. This result is consistent with the values extracted from relativistic heavy-ion collisions. The single particle energy levels are calculated and their behaviors under compression are examined too. A good agreement between results with effective Hamiltonian and the phenomenological shell model for the low lying single-particle spectra is obtained. A considerable reduction in compressibility for the nucleus, and softening of the equation of state with the inclusion of the Δ's in the nuclear dynamics are suggested by the results.

  1. Accelerating Multiagent Reinforcement Learning by Equilibrium Transfer.

    PubMed

    Hu, Yujing; Gao, Yang; An, Bo

    2015-07-01

    An important approach in multiagent reinforcement learning (MARL) is equilibrium-based MARL, which adopts equilibrium solution concepts in game theory and requires agents to play equilibrium strategies at each state. However, most existing equilibrium-based MARL algorithms cannot scale due to a large number of computationally expensive equilibrium computations (e.g., computing Nash equilibria is PPAD-hard) during learning. For the first time, this paper finds that during the learning process of equilibrium-based MARL, the one-shot games corresponding to each state's successive visits often have the same or similar equilibria (for some states more than 90% of games corresponding to successive visits have similar equilibria). Inspired by this observation, this paper proposes to use equilibrium transfer to accelerate equilibrium-based MARL. The key idea of equilibrium transfer is to reuse previously computed equilibria when each agent has a small incentive to deviate. By introducing transfer loss and transfer condition, a novel framework called equilibrium transfer-based MARL is proposed. We prove that although equilibrium transfer brings transfer loss, equilibrium-based MARL algorithms can still converge to an equilibrium policy under certain assumptions. Experimental results in widely used benchmarks (e.g., grid world game, soccer game, and wall game) show that the proposed framework: 1) not only significantly accelerates equilibrium-based MARL (up to 96.7% reduction in learning time), but also achieves higher average rewards than algorithms without equilibrium transfer and 2) scales significantly better than algorithms without equilibrium transfer when the state/action space grows and the number of agents increases.

  2. Fluorescence changes accompanying short-term light adaptations in photosystem I and photosystem II of the cyanobacterium Synechocystis sp. PCC 6803 and phycobiliprotein-impaired mutants: State 1/State 2 transitions and carotenoid-induced quenching of phycobilisomes.

    PubMed

    Stadnichuk, Igor N; Lukashev, Evgeny P; Elanskaya, Irina V

    2009-03-01

    The features of the two types of short-term light-adaptations of photosynthetic apparatus, State 1/State 2 transitions, and non-photochemical fluorescence quenching of phycobilisomes (PBS) by orange carotene-protein (OCP) were compared in the cyanobacterium Synechocystis sp. PCC 6803 wild type, CK pigment mutant lacking phycocyanin, and PAL mutant totally devoid of phycobiliproteins. The permanent presence of PBS-specific peaks in the in situ action spectra of photosystem I (PSI) and photosystem II (PSII), as well as in the 77 K fluorescence excitation spectra for chlorophyll emission at 690 nm (PSII) and 725 nm (PSI) showed that PBS are constitutive antenna complexes of both photosystems. The mutant strains compensated the lack of phycobiliproteins by higher PSII content and by intensification of photosynthetic linear electron transfer. The detectable changes of energy migration from PBS to the PSI and PSII in the Synechocystis wild type and the CK mutant in State 1 and State 2 according to the fluorescence excitation spectra measurements were not registered. The constant level of fluorescence emission of PSI during State 1/State 2 transitions and simultaneous increase of chlorophyll fluorescence emission of PSII in State 1 in Synechocystis PAL mutant allowed to propose that spillover is an unlikely mechanism of state transitions. Blue-green light absorbed by OCP diminished the rout of energy from PBS to PSI while energy migration from PBS to PSII was less influenced. Therefore, the main role of OCP-induced quenching of PBS is the limitation of PSI activity and cyclic electron transport under relatively high light conditions.

  3. Pure Electron Equilibrium and Transport Jumps in the Columbia Non-neutral Torus

    NASA Astrophysics Data System (ADS)

    Hahn, M.; Pedersen, T. Sunn; Marksteiner, Q.; Berkery, J.; Brenner, P. W.

    2008-11-01

    CNT is a simple stellarator being used to study pure electron plasmas. The dependence of the equilibrium on the location of the electron source has been studied. When the emitter is displaced from the magnetic axis the equilibrium on the inner surfaces is consistent with a global thermal equilibrium, as demonstrated by comparing measurements with the results of a numerical equilibrium solver. The equilibrium of a pure electron plasma depends on electrostatic boundary conditions. Recently a conducting boundary conforming to the last closed flux surface was installed. Experimental studies have been done to characterize the equilibrium with this new boundary condition and compare it to the results with the non-conforming boundary. For an internal emitter in a steady state plasma the loss rate of electrons is the same as the total emission current. As parameters are varied to increase transport abrupt jumps in the emission current occur at particular currents. The jumps imply discontinuous changes in the confinement time and are accompanied by measureable changes in the equilibrium. Using multiple emitters it has been shown that the jumps occur at the local emission current not the total transport rate, which strongly suggests that the jumps are caused by a cathode instability. Supported by NSF-DOE grant NSF-PHY-04-49813.

  4. Efficiency and limits of Stability Charts in the analysis of limit equilibrium state of slopes of geological interest

    NASA Astrophysics Data System (ADS)

    Ausilia Paparo, Maria; Tinti, Stefano

    2014-05-01

    The stability charts are one of the most common tools used in engineering and applied geology to derive the value of the Safety Factor, say F, of slopes of engineering and geological interest. Its importance is due to the easiness of finding the solution for F without falling into complex numerical calculations. These charts propose a graphical method to derive F=F(Ns), where Ns is the Stability Number, obtained by a combination of geotechnical (cohesion, friction angle, weight) and geometrical parameters (angle of incline and slope height): for each value of Ns it is possible to find one single value of F. Taylor (1948) was the first to introduce the stability charts method and later until recently many others proposed different improved versions of them (Michalowski, 1997; 2002; Baker, 1999; 2003; Baker et al. 2006; Easa and Vatankhah, 2011). The aim of this work is to show that there is no univocal relationship between F and Ns like it is erroneously assumed by the stability charts method. Indeed, the comparison of the stability charts with new charts obtained with the Minimum Lithostatic Deviation (MLD) method (Tinti and Manucci, 2006; 2008) reveals that F depends separately on all the parameters that concur to form the stability number, though the dependence on some of them, especially the soil weight, is more relevant. The work has been conducted not only on soil parameter configurations typical of embankments and dykes, but also on configurations typical of homogeneous slopes of geophysical interest. It is found that the values of F usually fall below the ones predicted by the stability charts though the general trend of the stability curves is confirmed. This discrepancy is particularly crucial when the value of F is close to the critical value of 1, since in this case classical methods could indicate that a slope is stable, even though it is not. One can therefore state that the classical stability single-valued curves F(Ns) can provide an acceptable first

  5. Melatonin affects the dynamic steady-state equilibrium of estrogen sulfates in human umbilical vein endothelial cells by regulating the balance between estrogen sulfatase and sulfotransferase.

    PubMed

    González, Alicia; Martínez-Campa, Carlos; Alonso-González, Carolina; Cos, Samuel

    2015-12-01

    Melatonin is known to reduce the growth of endocrine-responsive breast cancers by interacting with estrogen signaling pathways. Estrogens play an important role in breast cancer, but also in various types of tissues, including vascular tissue. Estrogen sulfatase (STS) converts inactive estrogen sulfates into active estrogens, whereas estrogen sulfotransferase (EST) sulfonates estrogens to estrogen sulfates. Therefore, STS and EST are considered to be involved in the regulation of local estrogen levels in hormone‑dependent tumors and in non-pathologic tissues, such as those of the vascular system. Estrogens have a major impact on the vasculature, influencing vascular function, the expression of adhesion proteins, angiogenesis and the inflammatory state. In this study, we investigated the status of STS and EST in human umbilical vein endothelial cells (HUVECs) and the modulatory effects of melatonin. Both STS and EST were highly expressed in the HUVECs. The enzymatic activity correlated with the expression levels in these cells. Our findings also demonstrated that melatonin, at physiological concentrations, modulated the synthesis and transformation of biologically active estrogens in HUVECs through the inhibition of STS activity and expression, and the stimulation of EST activity and expression. Since melatonin decreased the STS levels and increased the EST levels, it modified the dynamic steady‑state equilibrium of estrogen sulfates by increasing the inactive estrogen levels and decreasing the active estrogen levels. Therefore, melatonin may modulate the known different biological actions of estrogens in endothelial cells, as well as in estrogen-dependent tumors and non-pathologic tissues. PMID:26458420

  6. The Conterminous United States Mineral Assessment Program; background information to accompany folio of geologic, geochemical, remote sensing, and mineral resources maps of the Butte 1 degree x 2 degrees Quadrangle, Montana

    USGS Publications Warehouse

    Elliott, James E.; Trautwein, C.M.; Wallace, C.A.; Lee, G.K.; Rowan, L.C.; Hanna, W.F.

    1993-01-01

    The Butte 1?x2 ? quadrangle in west-central Montana was investigated as part of the U.S. Geological Survey's Conterminous United States Mineral Assessment Program (CUSMAP). These investigations included geologic mapping, geochemical surveys, gravity and aeromagnetic surveys, examinations of mineral deposits, and specialized geochronologic and remote-sensing studies. The data collected during these studies were compiled, combined with available published and unpublished data, analyzed, and used in a mineral-resource assessment of the quadrangle. The results, including data, interpretations, and mineral-resource assessments for nine types of mineral deposits, are published separately as a folio of maps. These maps are accompanied by figures, tables, and explanatory text. This circular provides background information on the Butte quadrangle, summarizes the studies and published maps, and lists a selected bibliography of references pertinent to the geology, geochemistry, geophysics, and mineral resources of the quadrangle. The Butte quadrangle, which includes the world-famous Butte mining district, has a long history of mineral production. Many mining districts within the quadrangle have produced large quantities of many commodities; the most important in dollar value of production were copper, gold, silver, lead, zinc, manganese, molybdenum, and phosphate. At present, mines at several locations produce copper, molybdenum, gold, silver, lead, zinc, and phosphate. Exploration, mainly for gold, has indicated the presence of other mineral deposits that may be exploited in the future. The results of the investigations by the U.S. Geological Survey indicate that many areas of the quadrangle are highly favorable for the occurrence of additional undiscovered resources of gold, silver, copper, molybdenum, tungsten, and other metals in several deposit types.

  7. Phase equilibrium for surfactant Ls-54 in liquid CO(2) with water and solubility estimation using the Peng-Robinson equation of state.

    PubMed

    Tarafa, Pedro J; Matthews, Michael A

    2010-11-25

    It is known that the commercial surfactant Dehypon® Ls-54 is soluble in supercritical CO(2) and that it enables formation of water-in-CO(2) microemulsions. In this work we observed phase equilibrium for the Ls-54/CO(2) and Ls-54/water/CO(2) systems in the liquid CO(2) region, from 278.15 - 298.15 K. In addition, the Peng-Robinson equation of state (PREOS) was used to model the phase behavior of Ls-54/CO(2) binary system as well as to estimate water solubilities in CO(2). Ls-54 in CO(2) can have solubilities as high as 0.086 M at 278.15 K and 15.2 MPa. The stability of the microemulsion decreases with increasing concentration of water, and lower temperatures favor increased solubility of water into the one-phase microemulsion. The PREOS model showed satisfactory agreement with the experimental data for both Ls-54/CO(2) and water/CO(2) systems.

  8. NUCLEAR PHYSICS: Δ-Resonances in Ground State Properties of 2040Ca Spherical Cold Finite Nucleus at Equilibrium and under Compression

    NASA Astrophysics Data System (ADS)

    Abu-Sei'leek, Mohammed H. E.; Hasan, Mahmoud A.

    2010-08-01

    The ground state properties of the spherical nucleus 40Ca have been investigated by using constrained spherical Hartree-Fock (CSHF) approximation at equilibrium and under high radial compression in a six major shells. The effective baryon-baryon interaction that includes the Δ(1236) resonance freedom degrees to calculate nuclear properties is used. The nucleon-nucleon (N-N) interaction is based on Reid soft core (RSC) potential. The results of calculations show that much of increase in the nuclear energy generated under compression is used to create the massive Δ particles. The number of Δ's can be increased to about 2.1% of constituents of nucleus when nuclear density reaches about 1.34 times of normal density. The single particle energy levels are calculated and their behavior under compression is also examined. A good agreement has been found between current calculations and phenomenological shell model for low lying single-particle spectra. The gap between shells is very clear and L-S coupling become stronger as increasing the static load on the nucleus. The results show a considerable reduction in compressibility when freedom degrees of Δ's are taken into account. It has been found that the total nuclear radial density becomes denser in the interior and less dense in the exterior region of nucleus. The surface of nucleus becomes more and more responsive to compression than outer region.

  9. Phase equilibrium for surfactant Ls-54 in liquid CO2 with water and solubility estimation using the Peng-Robinson equation of state

    PubMed Central

    Tarafa, Pedro J.; Matthews, Michael A.

    2010-01-01

    It is known that the commercial surfactant Dehypon® Ls-54 is soluble in supercritical CO2 and that it enables formation of water-in-CO2 microemulsions. In this work we observed phase equilibrium for the Ls-54/CO2 and Ls-54/water/CO2 systems in the liquid CO2 region, from 278.15 - 298.15 K. In addition, the Peng-Robinson equation of state (PREOS) was used to model the phase behavior of Ls-54/CO2 binary system as well as to estimate water solubilities in CO2. Ls-54 in CO2 can have solubilities as high as 0.086 M at 278.15 K and 15.2 MPa. The stability of the microemulsion decreases with increasing concentration of water, and lower temperatures favor increased solubility of water into the one-phase microemulsion. The PREOS model showed satisfactory agreement with the experimental data for both Ls-54/CO2 and water/CO2 systems. PMID:21037962

  10. Tuning universality far from equilibrium

    PubMed Central

    Karl, Markus; Nowak, Boris; Gasenzer, Thomas

    2013-01-01

    Possible universal dynamics of a many-body system far from thermal equilibrium are explored. A focus is set on meta-stable non-thermal states exhibiting critical properties such as self-similarity and independence of the details of how the respective state has been reached. It is proposed that universal dynamics far from equilibrium can be tuned to exhibit a dynamical transition where these critical properties change qualitatively. This is demonstrated for the case of a superfluid two-component Bose gas exhibiting different types of long-lived but non-thermal critical order. Scaling exponents controlled by the ratio of experimentally tuneable coupling parameters offer themselves as natural smoking guns. The results shed light on the wealth of universal phenomena expected to exist in the far-from-equilibrium realm. PMID:23928853

  11. Measurement of the equilibrium charge state distributions of Ni, Co, and Cu beams in Mo at 2 MeV/u: Review and evaluation of the relevant semi-empirical models

    NASA Astrophysics Data System (ADS)

    Gastis, P.; Perdikakis, G.; Robertson, D.; Almus, R.; Anderson, T.; Bauder, W.; Collon, P.; Lu, W.; Ostdiek, K.; Skulski, M.

    2016-04-01

    Equilibrium charge state distributions of stable 60Ni, 59Co, and 63Cu beams passing through a 1 μm thick Mo foil were measured at beam energies of 1.84 MeV/u, 2.09 MeV/u, and 2.11 MeV/u respectively. A 1-D position sensitive Parallel Grid Avalanche Counter detector (PGAC) was used at the exit of a spectrograph magnet, enabling us to measure the intensity of several charge states simultaneously. The number of charge states measured for each beam constituted more than 99% of the total equilibrium charge state distribution for that element. Currently, little experimental data exists for equilibrium charge state distributions for heavy ions with 19 ≲Zp,Zt ≲ 54 (Zp and Zt, are the projectile's and target's atomic numbers respectively). Hence the success of the semi-empirical models in predicting typical characteristics of equilibrium CSDs (mean charge states and distribution widths), has not been thoroughly tested at the energy region of interest. A number of semi-empirical models from the literature were evaluated in this study, regarding their ability to reproduce the characteristics of the measured charge state distributions. The evaluated models were selected from the literature based on whether they are suitable for the given range of atomic numbers and on their frequent use by the nuclear physics community. Finally, an attempt was made to combine model predictions for the mean charge state, the distribution width and the distribution shape, to come up with a more reliable model. We discuss this new "combinatorial" prescription and compare its results with our experimental data and with calculations using the other semi-empirical models studied in this work.

  12. 19 CFR 148.4 - Accompanying articles.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 19 Customs Duties 2 2012-04-01 2012-04-01 false Accompanying articles. 148.4 Section 148.4 Customs... (CONTINUED) PERSONAL DECLARATIONS AND EXEMPTIONS General Provisions § 148.4 Accompanying articles. (a) Generally. Articles shall be considered as accompanying a passenger or brought in by him if the...

  13. 19 CFR 148.4 - Accompanying articles.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 19 Customs Duties 2 2010-04-01 2010-04-01 false Accompanying articles. 148.4 Section 148.4 Customs... (CONTINUED) PERSONAL DECLARATIONS AND EXEMPTIONS General Provisions § 148.4 Accompanying articles. (a) Generally. Articles shall be considered as accompanying a passenger or brought in by him if the...

  14. 19 CFR 148.4 - Accompanying articles.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 19 Customs Duties 2 2011-04-01 2011-04-01 false Accompanying articles. 148.4 Section 148.4 Customs... (CONTINUED) PERSONAL DECLARATIONS AND EXEMPTIONS General Provisions § 148.4 Accompanying articles. (a) Generally. Articles shall be considered as accompanying a passenger or brought in by him if the...

  15. 19 CFR 148.4 - Accompanying articles.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 19 Customs Duties 2 2014-04-01 2014-04-01 false Accompanying articles. 148.4 Section 148.4 Customs... (CONTINUED) PERSONAL DECLARATIONS AND EXEMPTIONS General Provisions § 148.4 Accompanying articles. (a) Generally. Articles shall be considered as accompanying a passenger or brought in by him if the...

  16. 19 CFR 148.4 - Accompanying articles.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 19 Customs Duties 2 2013-04-01 2013-04-01 false Accompanying articles. 148.4 Section 148.4 Customs... (CONTINUED) PERSONAL DECLARATIONS AND EXEMPTIONS General Provisions § 148.4 Accompanying articles. (a) Generally. Articles shall be considered as accompanying a passenger or brought in by him if the...

  17. Statistical physics ""Beyond equilibrium

    SciTech Connect

    Ecke, Robert E

    2009-01-01

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

  18. Picosecond spectroscopic studies of equilibrium structural fluctuations of native and partially unfolded states of Zinc II-substituted and metal-free cytochromes C

    NASA Astrophysics Data System (ADS)

    Tripathy, Jagnyaseni

    Picosecond time-resolved fluorescence spectroscopy was employed to characterize the equilibrium and non-equilibrium protein structural fluctuations in Zn II-substituted (ZnCytc) and metal-free (fbCytc) cytochromes c using dynamic fluorescence Stokes shift (FSS) and fluorescence anisotropy (FA) measurements. The intrinsic porphyrin chromophore is used as the probe for the structural fluctuations of the surrounding protein and solvent. The FSS experiments examine how the time scales detected from the dynamic solvation of a chromoprotein report changes in the character of motion. ZnCytc and fbCytc serve as limited, single-chromophore models for photosynthetic reaction center and light-harvesting proteins. The dynamic solvation of redox and light-harvesting chromophores in photosynthesis plays an important role in the quantum efficiency of electron transfer and energy transfer performed by these systems, respectively. The FSS response function of fbCytc in water is biexponential over the 100-ps--50-ns regime and the two time constants are 1.4 ns and 9.1 ns. ZnCytc under similar solution conditions shows a biexponential FSS response but with time constants of 0.2 ns and 1.5 ns. The two correlation times from the FSS response function correspond to motions of the hydrophobic core and the solvent-contact layer, respectively. Both FSS correlation times were lengthened and the solvation reorganization energy was reduced from 43 cm-1 to 33 cm-1 in the presence of 50% (v/v) glycerol. A Brownian diffusion model with thermally activated barrier crossings on the protein-folding energy landscape is used to interpret these results. The conclusion is that the mean-squared deviations of the fluctuations exhibited by fbCytc are perhaps a factor of ten larger than those in ZnCytc, which is consistent with the suggestion that fbCytc assumes a dynamic, partially unfolded structure with some of the characteristics of a molten globule. The nature of the motion associated with the

  19. Modulation and Salt-Induced Reverse Modulation of the Excited-State Proton-Transfer Process of Lysozymized Pyranine: The Contrasting Scenario of the Ground-State Acid-Base Equilibrium of the Photoacid.

    PubMed

    Das, Ishita; Panja, Sudipta; Halder, Mintu

    2016-07-28

    Here we report on the excited-state behavior in terms of the excited-state proton-transfer (ESPT) reaction as well as the ground-state acid-base property of pyranine [8-hydroxypyrene-1,3,6-trisulfonate (HPTS)] in the presence of an enzymatic protein, human lysozyme (LYZ). HPTS forms a 1:1 ground-state complex with LYZ having the binding constant KBH = (1.4 ± 0.05) × 10(4) M(-1), and its acid-base equilibrium gets shifted toward the deprotonated conjugate base (RO(-)), resulting in a downward shift in pKa. This suggests that the conjugate base (RO(-)) is thermodynamically more favored over the protonated (ROH) species inside the lysozyme matrix, resulting in an increased population of the deprotonated form. However, for the release of the proton from the excited photoacid, interestingly, the rate of proton transfer gets slowed down due to the "slow" acceptor biological water molecules present in the immediate vicinity of the fluorophore binding region inside the protein. The observed ESPT time constants, ∼140 and ∼750 ps, of protein-bound pyranine are slower than in bulk aqueous media (∼100 ps, single exponential). The molecular docking study predicts that the most probable binding location of the fluorophore is in a region near to the active site of the protein. Here we also report on the effect of external electrolyte (NaCl) on the reverse modulation of ground-state prototropy as well as the ESPT process of the protein-bound pyranine. It is found that there is a dominant role of electrostatic forces in the HPTS-LYZ interaction process, because an increase in ionic strength by the addition of NaCl dislodges the fluorophore from the protein pocket to the bulk again. The study shows a considerably different perspective of the perturbation offered by the model macromolecular host used, unlike the available literature reports on the concerned photoacid. PMID:27355857

  20. Modulation and Salt-Induced Reverse Modulation of the Excited-State Proton-Transfer Process of Lysozymized Pyranine: The Contrasting Scenario of the Ground-State Acid-Base Equilibrium of the Photoacid.

    PubMed

    Das, Ishita; Panja, Sudipta; Halder, Mintu

    2016-07-28

    Here we report on the excited-state behavior in terms of the excited-state proton-transfer (ESPT) reaction as well as the ground-state acid-base property of pyranine [8-hydroxypyrene-1,3,6-trisulfonate (HPTS)] in the presence of an enzymatic protein, human lysozyme (LYZ). HPTS forms a 1:1 ground-state complex with LYZ having the binding constant KBH = (1.4 ± 0.05) × 10(4) M(-1), and its acid-base equilibrium gets shifted toward the deprotonated conjugate base (RO(-)), resulting in a downward shift in pKa. This suggests that the conjugate base (RO(-)) is thermodynamically more favored over the protonated (ROH) species inside the lysozyme matrix, resulting in an increased population of the deprotonated form. However, for the release of the proton from the excited photoacid, interestingly, the rate of proton transfer gets slowed down due to the "slow" acceptor biological water molecules present in the immediate vicinity of the fluorophore binding region inside the protein. The observed ESPT time constants, ∼140 and ∼750 ps, of protein-bound pyranine are slower than in bulk aqueous media (∼100 ps, single exponential). The molecular docking study predicts that the most probable binding location of the fluorophore is in a region near to the active site of the protein. Here we also report on the effect of external electrolyte (NaCl) on the reverse modulation of ground-state prototropy as well as the ESPT process of the protein-bound pyranine. It is found that there is a dominant role of electrostatic forces in the HPTS-LYZ interaction process, because an increase in ionic strength by the addition of NaCl dislodges the fluorophore from the protein pocket to the bulk again. The study shows a considerably different perspective of the perturbation offered by the model macromolecular host used, unlike the available literature reports on the concerned photoacid.

  1. The Conterminous United States Mineral Assessment Program; background information to accompany folio of geologic, geochemical, geophysical, remote sensing, and mineral resource maps of the Wallace 1 degree x 2 degrees Quadrangle, Montana and Idaho

    USGS Publications Warehouse

    Harrison, Jack Edward; Leach, David L.; Kleinkopf, M. Dean; Long, Carl L.; Rowan, Larry C.; Marvin, Richard F.

    1986-01-01

    The Wallace 1? x 2 quadrangle in Montana and Idaho was studied by an interdisciplinary research team that included geologists, geochemists, and geophysicists, as well as specialists in isotopic dating and remote sensing. The basic data resulting from these studies, as well as the final metallic mineral resource assessments, are published as a folio of maps, figures, tables, and accompanying discussions. This circular provides background information on the studies and lists the published components of the resource appraisal. An extensive bibliography lists both specific and general references that apply to this geoscience study of the quadrangle.

  2. The Conterminous United States Mineral Assessment Project; background information to accompany folio of geologic, geochemical, geophysical, and mineral resources maps of the Reno 1 by 2 degree Quadrangle, Nevada and California

    USGS Publications Warehouse

    John, David A.; Stewart, John H.; Hendricks, J.D.; Rowan, L.C.; Plouff, Donald

    1992-01-01

    The Reno 1 ? by 2 ? quadrangle in west-central Nevada was studied by an interdisciplinary research team to appraise its mineral resources. The assessment is based on geological, geochemical, and geophysical field and laboratory investigations, the results of which are published as a folio of maps, reports, figures, and tables, with accompanying discussions. This circular provides background information on the investigations and integrates the information presented in the folio. The selected bibliography lists references to the geology, geochemistry, geophysics, and mineral deposits of the Reno 1 ? by 2 ? quadrangle.

  3. The Conterminous United States Mineral Appraisal Program; background information to accompany folio of geologic, geochemical, geophysical, and mineral resources maps of the Walker Lake 1 degree x 2 degrees Quadrangle, California and Nevada

    USGS Publications Warehouse

    Stewart, John Harris; Chaffee, M.A.; Dohrenwend, J.C.; John, D.A.; Kistler, R.W.; Kleinhampl, F.J.; Menzie, W.D.; Plouff, Donald; Rowan, L.C.; Silberling, Norman J.

    1984-01-01

    The Walker Lake 1? by 2? quadrangle in eastern California and western Nevada was studied by an interdisciplinary research team to appraise its mineral resources. The appraisal is based on geological, geochemical, and geophysical field and laboratory investigations, the results of which are published as a folio of maps, figures, and tables, with accompanying discussions. This circular provides background information on the investigations and integrates the information presented in the folio. The selected bibliography lists selected references to the geology, geochemistry, geophysics, and mineral deposits of the Walker Lake 1? by 2? quadrangle.

  4. The Conterminous United States Mineral Appraisal Program; background information to accompany folio of geologic, geochemical, geophysical, and mineral resources maps of the Tonopah 1 by 2 degree Quadrangle, Nevada

    USGS Publications Warehouse

    John, David A.; Nash, J.T.; Plouff, Donald; Whitebread, D.H.

    1991-01-01

    The Tonopah 1 ? by 2 ? quadrangle in south-central Nevada was studied by an interdisciplinary research team to appraise its mineral resources. The appraisal is based on geological, geochemical, and geophysical field and laboratory investigations, the results of which are published as a folio of maps, figures, and tables, with accompanying discussions. This circular provides background information on the investigations and integrates the information presented in the folio. The selected bibliography lists references to the geology, geochemistry, geophysics, and mineral deposits of the Tonopah 1 ? by 2 ? quadrangle.

  5. The Conterminous United States Mineral Appraisal Program; background information to accompany folio of geologic, geochemical, geophysical, and mineral resources maps of the Medford 1 degree x 2 degrees Quadrangle, Oregon and California

    USGS Publications Warehouse

    Smith, James G.; Blakely, R.J.; Johnson, M.G.; Page, N.J.; Peterson, J.A.; Singer, D.A.; Whittington, C.L.

    1986-01-01

    The Medford 1 ? by 2 ? quadrangle in southern Oregon and northern California was studied by an interdisciplinary research team to appraise its mineral resources. The appraisal is based on geological, geochemical, and geophysical field and laboratory investigations, the results of which are published as a folio of maps, figures, and tables, with accompanying discussions. This circular provides background information on the investigations and integrates the information presented in the folio. The bibliography lists selected references to the geology, geochemistry, geophysics, and mineral deposits of the Medford 1 ? by 2 ? quadrangle.

  6. The Conterminous United States Mineral Appraisal Program; background information to accompany folio of geologic, geochemical, geophysical, and mineral resource maps of the Choteau 1 degree x 2 degrees Quadrangle, Montana

    USGS Publications Warehouse

    Earhart, Robert L.; Grimes, David J.; Leinz, Reinhard W.; Kleinkopf, M. Dean

    1981-01-01

    The Choteau l? x 2? quadrangle in northwest Montana was studied by an interdisciplinary research team in order to appraise its mineral resource and hydrocarbon potential The appraisal is based on field and laboratory investigations of the geology, geochemistry, and geophysics. The results of the investigations are published as a folio of maps, figures, tables, and accompanying discussions. This circular provides background information on the investigations and integrates the published components of the resource appraisal. A comprehensive bibliography cites both specific and general references to the geology, geochemistry, geophysics, and mineral deposits of the Choteau l? x 2? quadrangle.

  7. Disturbances in equilibrium function after major earthquake

    NASA Astrophysics Data System (ADS)

    Honma, Motoyasu; Endo, Nobutaka; Osada, Yoshihisa; Kim, Yoshiharu; Kuriyama, Kenichi

    2012-10-01

    Major earthquakes were followed by a large number of aftershocks and significant outbreaks of dizziness occurred over a large area. However it is unclear why major earthquake causes dizziness. We conducted an intergroup trial on equilibrium dysfunction and psychological states associated with equilibrium dysfunction in individuals exposed to repetitive aftershocks versus those who were rarely exposed. Greater equilibrium dysfunction was observed in the aftershock-exposed group under conditions without visual compensation. Equilibrium dysfunction in the aftershock-exposed group appears to have arisen from disturbance of the inner ear, as well as individual vulnerability to state anxiety enhanced by repetitive exposure to aftershocks. We indicate potential effects of autonomic stress on equilibrium function after major earthquake. Our findings may contribute to risk management of psychological and physical health after major earthquakes with aftershocks, and allow development of a new empirical approach to disaster care after such events.

  8. Disturbances in equilibrium function after major earthquake.

    PubMed

    Honma, Motoyasu; Endo, Nobutaka; Osada, Yoshihisa; Kim, Yoshiharu; Kuriyama, Kenichi

    2012-01-01

    Major earthquakes were followed by a large number of aftershocks and significant outbreaks of dizziness occurred over a large area. However it is unclear why major earthquake causes dizziness. We conducted an intergroup trial on equilibrium dysfunction and psychological states associated with equilibrium dysfunction in individuals exposed to repetitive aftershocks versus those who were rarely exposed. Greater equilibrium dysfunction was observed in the aftershock-exposed group under conditions without visual compensation. Equilibrium dysfunction in the aftershock-exposed group appears to have arisen from disturbance of the inner ear, as well as individual vulnerability to state anxiety enhanced by repetitive exposure to aftershocks. We indicate potential effects of autonomic stress on equilibrium function after major earthquake. Our findings may contribute to risk management of psychological and physical health after major earthquakes with aftershocks, and allow development of a new empirical approach to disaster care after such events.

  9. The Conterminous United States Mineral Assessment Program; background information to accompany folio of geologic, geochemical, geophysical, and mineral resource maps of the Ajo and Lukeville 1 degree x 2 degrees quadrangles, Arizona

    USGS Publications Warehouse

    Gray, Floyd; Tosdal, R.M.; Peterson, J.A.; Cox, D.P.; Miller, R.J.; Klein, D.P.; Theobald, P.K.; Haxel, G.B.; Grubensky, M.J.; Raines, G.L.; Barton, H.N.; Singer, D.A.; Eppinger, R.G.

    1992-01-01

    Encompassing about 21,000 km 2 in southwestern Arizona, the Ajo and Lukeville 1 ? by 2 ? quadrangles have been the subject of mineral resource investigations utilizing field and laboratory studies in the disciplines of geology, geochemistry, geophysics, and Landsat imagery. The results of these studies are published as a folio of maps, figures, and tables, with accompanying discussions. Past mineral production has been limited to copper from the Ajo Mining District. In addition to copper, the quadrangles contain potentially significant resources of gold and silver; a few other commodities, including molybdenum and evaporites, may also exist in the area as appreciable resources. This circular provides background information on the mineral deposits and on the investigations and integrates the information presented in the folio. The bibliography cites references to the geology, geochemistry, geophysics, and mineral deposits of the two quadrangles.

  10. Application of an equilibrium-based model for diffusion barrier charcoal canisters in a small volume non-steady state radon chamber.

    PubMed

    Lehnert, A L; Thompson, K H; Kearfott, K J

    2011-02-01

    Radon in indoor air is often measured using activated charcoal in canisters. These are generally calibrated using large, humidity- and temperature-controlled radon chambers capable of maintaining a constant radon concentration over several days. Reliable and reproducible chambers are expensive and may be difficult to create and maintain. This study characterizes a small radon chamber in which Rn gas is allowed to build up over a period of several days for use in charcoal canister calibration and educational demonstrations, as well as various radon experiments using charcoal canisters. Predictive models have been developed that accurately describe radon gas kinetics in the charcoal canisters. Three models are available for kinetics in the small chamber with and without radon-adsorbing charcoal canisters. Presented here are both theoretical and semi-empirical applications of this equilibrium-based model of radon adsorption as applied to canisters in the small chamber. Several charcoal canister experiments in the small chamber with an equilibrium-based model of radon adsorption applied are reported. Results show that it is necessary to include a continuous radon monitor in the chamber during canister exposures, as the radon removal rate is highly variable. Furthermore, the presence of the canisters significantly decreases the amount of radon in the small chamber, especially when several canisters are present. It was found that canister response in the small chamber is largely consistent with the equilibrium-based model for both applications, with average errors of 1% for the theoretical application and -4% for the semi-empirical approach.

  11. Local Nash Equilibrium in Social Networks

    PubMed Central

    Zhang, Yichao; Aziz-Alaoui, M. A.; Bertelle, Cyrille; Guan, Jihong

    2014-01-01

    Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures. PMID:25169150

  12. Getting Freshman in Equilibrium.

    ERIC Educational Resources Information Center

    Journal of Chemical Education, 1983

    1983-01-01

    Various aspects of chemical equilibrium were discussed in six papers presented at the Seventh Biennial Conference on Chemical Education (Stillwater, Oklahoma 1982). These include student problems in understanding hydrolysis, helping students discover/uncover topics, equilibrium demonstrations, instructional strategies, and flaws to kinetic…

  13. Beyond transition state theory: accurate description of nuclear quantum effects on the rate and equilibrium constants of chemical reactions using Feynman path integrals.

    PubMed

    Vanícek, Jirí

    2011-01-01

    Nuclear tunneling and other nuclear quantum effects have been shown to play a significant role in molecules as large as enzymes even at physiological temperatures. I discuss how these quantum phenomena can be accounted for rigorously using Feynman path integrals in calculations of the equilibrium and kinetic isotope effects as well as of the temperature dependence of the rate constant. Because these calculations are extremely computationally demanding, special attention is devoted to increasing the computational efficiency by orders of magnitude by employing efficient path integral estimators.

  14. How Far from Equilibrium Is Active Matter?

    PubMed

    Fodor, Étienne; Nardini, Cesare; Cates, Michael E; Tailleur, Julien; Visco, Paolo; van Wijland, Frédéric

    2016-07-15

    Active matter systems are driven out of thermal equilibrium by a lack of generalized Stokes-Einstein relation between injection and dissipation of energy at the microscopic scale. We consider such a system of interacting particles, propelled by persistent noises, and show that, at small but finite persistence time, their dynamics still satisfy a time-reversal symmetry. To do so, we compute perturbatively their steady-state measure and show that, for short persistent times, the entropy production rate vanishes. This endows such systems with an effective fluctuation-dissipation theorem akin to that of thermal equilibrium systems. Last, we show how interacting particle systems with viscous drags and correlated noises can be seen as in equilibrium with a viscoelastic bath but driven out of equilibrium by nonconservative forces, hence providing energetic insight into the departure of active systems from equilibrium.

  15. Probing local equilibrium in nonequilibrium fluids.

    PubMed

    del Pozo, J J; Garrido, P L; Hurtado, P I

    2015-08-01

    We use extensive computer simulations to probe local thermodynamic equilibrium (LTE) in a quintessential model fluid, the two-dimensional hard-disks system. We show that macroscopic LTE is a property much stronger than previously anticipated, even in the presence of important finite-size effects, revealing a remarkable bulk-boundary decoupling phenomenon in fluids out of equilibrium. This allows us to measure the fluid's equation of state in simulations far from equilibrium, with an excellent accuracy comparable to the best equilibrium simulations. Subtle corrections to LTE are found in the fluctuations of the total energy which strongly point to the nonlocality of the nonequilibrium potential governing the fluid's macroscopic behavior out of equilibrium.

  16. How Far from Equilibrium Is Active Matter?

    NASA Astrophysics Data System (ADS)

    Fodor, Étienne; Nardini, Cesare; Cates, Michael E.; Tailleur, Julien; Visco, Paolo; van Wijland, Frédéric

    2016-07-01

    Active matter systems are driven out of thermal equilibrium by a lack of generalized Stokes-Einstein relation between injection and dissipation of energy at the microscopic scale. We consider such a system of interacting particles, propelled by persistent noises, and show that, at small but finite persistence time, their dynamics still satisfy a time-reversal symmetry. To do so, we compute perturbatively their steady-state measure and show that, for short persistent times, the entropy production rate vanishes. This endows such systems with an effective fluctuation-dissipation theorem akin to that of thermal equilibrium systems. Last, we show how interacting particle systems with viscous drags and correlated noises can be seen as in equilibrium with a viscoelastic bath but driven out of equilibrium by nonconservative forces, hence providing energetic insight into the departure of active systems from equilibrium.

  17. (SO2)-S-34-O-16: High-resolution analysis of the (030),(101), (111), (002) and (201) vibrational states; determination of equilibrium rotational constants for sulfur dioxide and anharmonic vibrational constants

    SciTech Connect

    Lafferty, Walter; Flaud, Jean-marie; Ngom, El Hadji A.; Sams, Robert L.

    2009-01-02

    High resolution Fourier transform spectra of a sample of sulfur dioxide, enriched in 34S (95.3%). were completely analyzed leading to a large set of assigned lines. The experimental levels derived from this set of transitions were fit to within their experimental uncertainties using Watson-type Hamiltonians. Precise band centers, rotational and centrifugal distortion constants were determined. The following band centers in cm-1 were obtained: ν0(3ν2)=1538.720198(11), ν0(ν1+ν3)=2475.828004(29), ν0(ν1+ν2+ν3)=2982.118600(20), ν0(2ν3)=2679.800919(35), and ν0(2ν1+ν3)=3598.773915(38). The rotational constants obtained in this work have been fit together with the rotational constants of lower lying vibrational states [ W.J. Lafferty, J.-M. Flaud, R.L. Sams and EL Hadjiabib, in press] to obtain equilibrium constants as well as vibration-rotation constants. These equilibrium constants have been fit together with those of 32S16O2 [J.-M. Flaud and W.J. Lafferty, J. Mol. Spectrosc. 16 (1993) 396-402] leading to an improved equilibrium structure. Finally the observed band centers have been fit to obtain anharmonic rotational constants.

  18. Chemical Principles Revisited: Chemical Equilibrium.

    ERIC Educational Resources Information Center

    Mickey, Charles D.

    1980-01-01

    Describes: (1) Law of Mass Action; (2) equilibrium constant and ideal behavior; (3) general form of the equilibrium constant; (4) forward and reverse reactions; (5) factors influencing equilibrium; (6) Le Chatelier's principle; (7) effects of temperature, changing concentration, and pressure on equilibrium; and (8) catalysts and equilibrium. (JN)

  19. Computing Equilibrium Chemical Compositions

    NASA Technical Reports Server (NTRS)

    Mcbride, Bonnie J.; Gordon, Sanford

    1995-01-01

    Chemical Equilibrium With Transport Properties, 1993 (CET93) computer program provides data on chemical-equilibrium compositions. Aids calculation of thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93/PC is version of CET93 specifically designed to run within 640K memory limit of MS-DOS operating system. CET93/PC written in FORTRAN.

  20. Oligomer formation of the bacterial second messenger c-di-GMP: reaction rates and equilibrium constants indicate a monomeric state at physiological concentrations.

    PubMed

    Gentner, Martin; Allan, Martin G; Zaehringer, Franziska; Schirmer, Tilman; Grzesiek, Stephan

    2012-01-18

    Cyclic diguanosine-monophosphate (c-di-GMP) is a bacterial signaling molecule that triggers a switch from motile to sessile bacterial lifestyles. This mechanism is of considerable pharmaceutical interest, since it is related to bacterial virulence, biofilm formation, and persistence of infection. Previously, c-di-GMP has been reported to display a rich polymorphism of various oligomeric forms at millimolar concentrations, which differ in base stacking and G-quartet interactions. Here, we have analyzed the equilibrium and exchange kinetics between these various forms by NMR spectroscopy. We find that the association of the monomer into a dimeric form is in fast exchange (equilibrium constant of about 1 mM. At concentrations above 100 μM, higher oligomers are formed in the presence of cations. These are presumably tetramers and octamers, with octamers dominating above about 0.5 mM. Thus, at the low micromolar concentrations of the cellular environment and in the absence of additional compounds that stabilize oligomers, c-di-GMP should be predominantly monomeric. This finding has important implications for the understanding of c-di-GMP recognition by protein receptors. In contrast to the monomer/dimer exchange, formation and dissociation of higher oligomers occurs on a time scale of several hours to days. The time course can be described quantitatively by a simple kinetic model where tetramers are intermediates of octamer formation. The extremely slow oligomer dissociation may generate severe artifacts in biological experiments when c-di-GMP is diluted from concentrated stock solution. We present a simple method to quantify c-di-GMP monomers and oligomers from UV spectra and a procedure to dissolve the unwanted oligomers by an annealing step.

  1. Non-Equilibrium Properties from Equilibrium Free Energy Calculations

    NASA Technical Reports Server (NTRS)

    Pohorille, Andrew; Wilson, Michael A.

    2012-01-01

    Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

  2. Equilibrium games in networks

    NASA Astrophysics Data System (ADS)

    Li, Angsheng; Zhang, Xiaohui; Pan, Yicheng; Peng, Pan

    2014-12-01

    It seems a universal phenomenon of networks that the attacks on a small number of nodes by an adversary player Alice may generate a global cascading failure of the networks. It has been shown (Li et al., 2013) that classic scale-free networks (Barabási and Albert, 1999, Barabási, 2009) are insecure against attacks of as small as O(logn) many nodes. This poses a natural and fundamental question: Can we introduce a second player Bob to prevent Alice from global cascading failure of the networks? We proposed a game in networks. We say that a network has an equilibrium game if the second player Bob has a strategy to balance the cascading influence of attacks by the adversary player Alice. It was shown that networks of the preferential attachment model (Barabási and Albert, 1999) fail to have equilibrium games, that random graphs of the Erdös-Rényi model (Erdös and Rényi, 1959, Erdös and Rényi, 1960) have, for which randomness is the mechanism, and that homophyly networks (Li et al., 2013) have equilibrium games, for which homophyly and preferential attachment are the underlying mechanisms. We found that some real networks have equilibrium games, but most real networks fail to have. We anticipate that our results lead to an interesting new direction of network theory, that is, equilibrium games in networks.

  3. The Dynamic Reinforcement of Polyvinyl Alcohol (PVA) as a Result of Non-equilibrium State of Polymer Supermolecular Structures and their Confinement in Nanofibers

    NASA Astrophysics Data System (ADS)

    Zussman, Eyal; Shaked, Emil; Arinstein, Arkadi

    2009-03-01

    The results of mechanical testing of PVA -based electrospun nanofibers and bulk in static and dynamic modes are presented. An increase in the elastic moduli resulting from sample deformation was observed in both the bulk and as-spun fibers. This increase occurs when the deformation rate exceeds a critical value and can be attributed to the non-equilibrium dynamics of the supermolecular structures of the polymer matrix. That is, the evolution of these supermolecular structures results in an observably extended relaxation time. It is noted that the rate of the modulus increase of the nanofibers is nearly double that of the bulk fibers' rate. This difference can be explained by confinement influence on the polymer matrix of the nanofibers. In addition, the tests revealed that the, Tg, of the nanofiber is noticeably higher than that of bulk specimen. Reinforcing the nanofibrs by cellulose whiskers showing that the dependence of the effective modulus on the whisker concentration has an initial increase that changes to a decrease when the whisker concentration exceeds 2 %. Such behavior can be explained in the framework of an aggregation concept -- when the cluster size reaches that of the fiber diameter (cluster confinement), the whisker distribution becomes inhomogeneous and results in a measurable weakening of the composite.

  4. Beyond Equilibrium Thermodynamics

    NASA Astrophysics Data System (ADS)

    Öttinger, Hans Christian

    2005-01-01

    Beyond Equilibrium Thermodynamics fills a niche in the market by providing a comprehensive introduction to a new, emerging topic in the field. The importance of non-equilibrium thermodynamics is addressed in order to fully understand how a system works, whether it is in a biological system like the brain or a system that develops plastic. In order to fully grasp the subject, the book clearly explains the physical concepts and mathematics involved, as well as presenting problems and solutions; over 200 exercises and answers are included. Engineers, scientists, and applied mathematicians can all use the book to address their problems in modelling, calculating, and understanding dynamic responses of materials.

  5. NMR analysis of partially folded states and persistent structure in the alpha subunit of tryptophan synthase: implications for the equilibrium folding mechanism of a 29-kDa TIM barrel protein.

    PubMed

    Vadrevu, Ramakrishna; Wu, Ying; Matthews, C Robert

    2008-03-14

    Structural insights into the equilibrium folding mechanism of the alpha subunit of tryptophan synthase (alpha TS) from Escherichia coli, a (beta alpha)(8) TIM barrel protein, were obtained with a pair of complementary nuclear magnetic resonance (NMR) spectroscopic techniques. The secondary structures of rare high-energy partially folded states were probed by native-state hydrogen-exchange NMR analysis of main-chain amide hydrogens. 2D heteronuclear single quantum coherence NMR analysis of several (15)N-labeled nonpolar amino acids was used to probe the side chains involved in stabilizing a highly denatured intermediate that is devoid of secondary structure. The dynamic broadening of a subset of isoleucine and leucine side chains and the absence of protection against exchange showed that the highest energy folded state on the free-energy landscape is stabilized by a hydrophobic cluster lacking stable secondary structure. The core of this cluster, centered near the N-terminus of alpha TS, serves as a nucleus for the stabilization of what appears to be nonnative secondary structure in a marginally stable intermediate. The progressive decrease in protection against exchange from this nucleus toward both termini and from the N-termini to the C-termini of several beta-strands is best described by an ensemble of weakly coupled conformers. Comparison with previous data strongly suggests that this ensemble corresponds to a marginally stable off-pathway intermediate that arises in the first few milliseconds of folding and persists under equilibrium conditions. A second, more stable intermediate, which has an intact beta-barrel and a frayed alpha-helical shell, coexists with this marginally stable species. The conversion of the more stable intermediate to the native state of alpha TS entails the formation of a stable helical shell and completes the acquisition of the tertiary structure.

  6. Ethical Inquiry: Instruction Manual to Accompany "Lisa."

    ERIC Educational Resources Information Center

    Lipman, Matthew; And Others

    This instructional manual is designed to accompany "Lisa," a philosophy reader for 7th, 8th, and 9th grade students (ED 137 215). The aim of the course is to encourage children to consider and reflect upon their moral values. Concerned with ethics, "Lisa" is an attempt to understand moral conduct. Emphasis is on having the students learn to think…

  7. Stochastic approach to equilibrium and nonequilibrium thermodynamics

    NASA Astrophysics Data System (ADS)

    Tomé, Tânia; de Oliveira, Mário J.

    2015-04-01

    We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions.

  8. Stochastic approach to equilibrium and nonequilibrium thermodynamics.

    PubMed

    Tomé, Tânia; de Oliveira, Mário J

    2015-04-01

    We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions. PMID:25974471

  9. Stochastic approach to equilibrium and nonequilibrium thermodynamics.

    PubMed

    Tomé, Tânia; de Oliveira, Mário J

    2015-04-01

    We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions.

  10. Teaching Chemical Equilibrium with the Jigsaw Technique

    NASA Astrophysics Data System (ADS)

    Doymus, Kemal

    2008-03-01

    This study investigates the effect of cooperative learning (jigsaw) versus individual learning methods on students’ understanding of chemical equilibrium in a first-year general chemistry course. This study was carried out in two different classes in the department of primary science education during the 2005-2006 academic year. One of the classes was randomly assigned as the non-jigsaw group (control) and other as the jigsaw group (cooperative). Students participating in the jigsaw group were divided into four “home groups” since the topic chemical equilibrium is divided into four subtopics (Modules A, B, C and D). Each of these home groups contained four students. The groups were as follows: (1) Home Group A (HGA), representin g the equilibrium state and quantitative aspects of equilibrium (Module A), (2) Home Group B (HGB), representing the equilibrium constant and relationships involving equilibrium constants (Module B), (3) Home Group C (HGC), representing Altering Equilibrium Conditions: Le Chatelier’s principle (Module C), and (4) Home Group D (HGD), representing calculations with equilibrium constants (Module D). The home groups then broke apart, like pieces of a jigsaw puzzle, and the students moved into jigsaw groups consisting of members from the other home groups who were assigned the same portion of the material. The jigsaw groups were then in charge of teaching their specific subtopic to the rest of the students in their learning group. The main data collection tool was a Chemical Equilibrium Achievement Test (CEAT), which was applied to both the jigsaw and non-jigsaw groups The results indicated that the jigsaw group was more successful than the non-jigsaw group (individual learning method).

  11. Equilibrium CO bond lengths

    NASA Astrophysics Data System (ADS)

    Demaison, Jean; Császár, Attila G.

    2012-09-01

    Based on a sample of 38 molecules, 47 accurate equilibrium CO bond lengths have been collected and analyzed. These ultimate experimental (reEX), semiexperimental (reSE), and Born-Oppenheimer (reBO) equilibrium structures are compared to reBO estimates from two lower-level techniques of electronic structure theory, MP2(FC)/cc-pVQZ and B3LYP/6-311+G(3df,2pd). A linear relationship is found between the best equilibrium bond lengths and their MP2 or B3LYP estimates. These (and similar) linear relationships permit to estimate the CO bond length with an accuracy of 0.002 Å within the full range of 1.10-1.43 Å, corresponding to single, double, and triple CO bonds, for a large number of molecules. The variation of the CO bond length is qualitatively explained using the Atoms in Molecules method. In particular, a nice correlation is found between the CO bond length and the bond critical point density and it appears that the CO bond is at the same time covalent and ionic. Conditions which permit the computation of an accurate ab initio Born-Oppenheimer equilibrium structure are discussed. In particular, the core-core and core-valence correlation is investigated and it is shown to roughly increase with the bond length.

  12. An Updated Equilibrium Machine

    ERIC Educational Resources Information Center

    Schultz, Emeric

    2008-01-01

    A device that can demonstrate equilibrium, kinetic, and thermodynamic concepts is described. The device consists of a leaf blower attached to a plastic container divided into two chambers by a barrier of variable size and form. Styrofoam balls can be exchanged across the barrier when the leaf blower is turned on and various air pressures are…

  13. 7 CFR 319.37-12 - Prohibited articles accompanying restricted articles.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 5 2011-01-01 2011-01-01 false Prohibited articles accompanying restricted articles... Stock, Plants, Roots, Bulbs, Seeds, and Other Plant Products 1,2 § 319.37-12 Prohibited articles accompanying restricted articles. A restricted article for importation into the United States shall not...

  14. 7 CFR 319.37-12 - Prohibited articles accompanying restricted articles.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 5 2010-01-01 2010-01-01 false Prohibited articles accompanying restricted articles... Stock, Plants, Roots, Bulbs, Seeds, and Other Plant Products 1,2 § 319.37-12 Prohibited articles accompanying restricted articles. A restricted article for importation into the United States shall not...

  15. 22 CFR 40.102 - Guardian required to accompany excluded alien.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 22 Foreign Relations 1 2013-04-01 2013-04-01 false Guardian required to accompany excluded alien. 40.102 Section 40.102 Foreign Relations DEPARTMENT OF STATE VISAS REGULATIONS PERTAINING TO BOTH... Guardian required to accompany excluded alien. INA 212(a)(9)(B) is not applicable at the time of...

  16. 22 CFR 40.102 - Guardian required to accompany excluded alien.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 22 Foreign Relations 1 2011-04-01 2011-04-01 false Guardian required to accompany excluded alien. 40.102 Section 40.102 Foreign Relations DEPARTMENT OF STATE VISAS REGULATIONS PERTAINING TO BOTH... Guardian required to accompany excluded alien. INA 212(a)(9)(B) is not applicable at the time of...

  17. 22 CFR 40.102 - Guardian required to accompany excluded alien.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 22 Foreign Relations 1 2014-04-01 2014-04-01 false Guardian required to accompany excluded alien. 40.102 Section 40.102 Foreign Relations DEPARTMENT OF STATE VISAS REGULATIONS PERTAINING TO BOTH... Guardian required to accompany excluded alien. INA 212(a)(9)(B) is not applicable at the time of...

  18. 22 CFR 40.102 - Guardian required to accompany excluded alien.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 22 Foreign Relations 1 2012-04-01 2012-04-01 false Guardian required to accompany excluded alien. 40.102 Section 40.102 Foreign Relations DEPARTMENT OF STATE VISAS REGULATIONS PERTAINING TO BOTH... Guardian required to accompany excluded alien. INA 212(a)(9)(B) is not applicable at the time of...

  19. 22 CFR 40.102 - Guardian required to accompany excluded alien.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Guardian required to accompany excluded alien. 40.102 Section 40.102 Foreign Relations DEPARTMENT OF STATE VISAS REGULATIONS PERTAINING TO BOTH... Guardian required to accompany excluded alien. INA 212(a)(9)(B) is not applicable at the time of...

  20. Mechanical force effect on the two-state equilibrium of the hyaluronan-binding domain of CD44 in cell rolling

    PubMed Central

    Suzuki, Takashi; Suzuki, Miho; Ogino, Shinji; Umemoto, Ryo; Nishida, Noritaka; Shimada, Ichio

    2015-01-01

    CD44 is the receptor for hyaluronan (HA) and mediates cell rolling under fluid shear stress. The HA-binding domain (HABD) of CD44 interconverts between a low-affinity, ordered (O) state and a high-affinity, partially disordered (PD) state, by the conformational change of the C-terminal region, which is connected to the plasma membrane. To examine the role of tensile force on CD44-mediated rolling, we used a cell-free rolling system, in which recombinant HABDs were attached to beads through a C-terminal or N-terminal tag. We found that the rolling behavior was stabilized only at high shear stress, when the HABD was attached through the C-terminal tag. In contrast, no difference was observed for the beads coated with HABD mutants that constitutively adopt either the O state or the PD state. Steered molecular dynamics simulations suggested that the force from the C terminus disrupts the interaction between the C-terminal region and the core of the domain, thus providing structural insights into how the mechanical force triggers the allosteric O-to-PD transition. Based on these results, we propose that the force applied from the C terminus enhances the HABD–HA interactions by inducing the conformational change to the high-affinity PD transition more rapidly, thereby enabling CD44 to mediate lymphocyte trafficking and hematopoietic progenitor cell homing under high-shear conditions. PMID:26038553

  1. Statistical physics of shear flow: a non-equilibrium problem

    NASA Astrophysics Data System (ADS)

    Evans, R. M. L.

    2010-09-01

    Complex fluids are easily and reproducibly driven into non-equilibrium steady states by the action of shear flow. The statistics of the microstructure of non-equilibrium fluids is important to the material properties of every complex fluid that flows, e.g. axle grease on a rotating bearing; blood circulating in capillaries; molten plastic flowing into a mould; the non-equilibrium onion phase of amphiphiles used for drug delivery; the list is endless. Such states are as diverse and interesting as equilibrium states, but are not governed by the same statistics as equilibrium materials. I review some recently discovered principles governing the probabilities of various types of molecular re-arrangements taking place within a sheared fluid. As well as providing new foundations for the study of non-equilibrium matter, the principles are applied to some simple models of particles interacting under flow, showing that the theory exhibits physically convincing behaviour.

  2. Mechanical surface waves accompany action potential propagation.

    PubMed

    El Hady, Ahmed; Machta, Benjamin B

    2015-01-01

    Many diverse studies have shown that a mechanical displacement of the axonal membrane accompanies the electrical pulse defining the action potential (AP). We present a model for these mechanical displacements as arising from the driving of surface wave modes in which potential energy is stored in elastic properties of the neuronal membrane and cytoskeleton while kinetic energy is carried by the axoplasmic fluid. In our model, these surface waves are driven by the travelling wave of electrical depolarization characterizing the AP, altering compressive electrostatic forces across the membrane. This driving leads to co-propagating mechanical displacements, which we term Action Waves (AWs). Our model allows us to estimate the shape of the AW that accompanies any travelling wave of voltage, making predictions that are in agreement with results from several experimental systems. Our model can serve as a framework for understanding the physical origins and possible functional roles of these AWs. PMID:25819404

  3. Mechanical surface waves accompany action potential propagation

    NASA Astrophysics Data System (ADS)

    El Hady, Ahmed; Machta, Benjamin B.

    2015-03-01

    Many diverse studies have shown that a mechanical displacement of the axonal membrane accompanies the electrical pulse defining the action potential (AP). We present a model for these mechanical displacements as arising from the driving of surface wave modes in which potential energy is stored in elastic properties of the neuronal membrane and cytoskeleton while kinetic energy is carried by the axoplasmic fluid. In our model, these surface waves are driven by the travelling wave of electrical depolarization characterizing the AP, altering compressive electrostatic forces across the membrane. This driving leads to co-propagating mechanical displacements, which we term Action Waves (AWs). Our model allows us to estimate the shape of the AW that accompanies any travelling wave of voltage, making predictions that are in agreement with results from several experimental systems. Our model can serve as a framework for understanding the physical origins and possible functional roles of these AWs.

  4. Absolute Equilibrium Entropy

    NASA Technical Reports Server (NTRS)

    Shebalin, John V.

    1997-01-01

    The entropy associated with absolute equilibrium ensemble theories of ideal, homogeneous, fluid and magneto-fluid turbulence is discussed and the three-dimensional fluid case is examined in detail. A sigma-function is defined, whose minimum value with respect to global parameters is the entropy. A comparison is made between the use of global functions sigma and phase functions H (associated with the development of various H-theorems of ideal turbulence). It is shown that the two approaches are complimentary though conceptually different: H-theorems show that an isolated system tends to equilibrium while sigma-functions allow the demonstration that entropy never decreases when two previously isolated systems are combined. This provides a more complete picture of entropy in the statistical mechanics of ideal fluids.

  5. An Updated Equilibrium Machine

    NASA Astrophysics Data System (ADS)

    Schultz, Emeric

    2008-08-01

    A device that can demonstrate equilibrium, kinetic, and thermodynamic concepts is described. The device consists of a leaf blower attached to a plastic container divided into two chambers by a barrier of variable size and form. Styrofoam balls can be exchanged across the barrier when the leaf blower is turned on and various air pressures are applied. Equilibrium can be approached from different distributions of balls in the container under different conditions. The Le Châtelier principle can be demonstrated. Kinetic concepts can be demonstrated by changing the nature of the barrier, either changing the height or by having various sized holes in the barrier. Thermodynamic concepts can be demonstrated by taping over some or all of the openings and restricting air flow into container on either side of the barrier.

  6. Approaches to the Treatment of Equilibrium Perturbations

    NASA Astrophysics Data System (ADS)

    Canagaratna, Sebastian G.

    2003-10-01

    Perturbations from equilibrium are treated in the textbooks by a combination of Le Châtelier's principle, the comparison of the equilibrium constant K with the reaction quotient Q,and the kinetic approach. Each of these methods is briefly reviewed. This is followed by derivations of the variation of the equilibrium value of the extent of reaction, ξeq, with various parameters on which it depends. Near equilibrium this relationship can be represented by a straight line. The equilibrium system can be regarded as moving on this line as the parameter is varied. The slope of the line depends on quantities like enthalpy of reaction, volume of reaction and so forth. The derivation shows that these quantities pertain to the equilibrium system, not the standard state. Also, the derivation makes clear what kind of assumptions underlie our conclusions. The derivation of these relations involves knowledge of thermodynamics that is well within the grasp of junior level physical chemistry students. The conclusions that follow from the derived relations are given as subsidiary rules in the form of the slope of ξeq, with T, p, et cetera. The rules are used to develop a visual way of predicting the direction of shift of a perturbed system. This method can be used to supplement one of the other methods even at the introductory level.

  7. Quantum-mechanical calculation of the solid-state equilibrium MgO+α-Al2O3⇄MgAl2O4 (spinel) versus pressure

    NASA Astrophysics Data System (ADS)

    Catti, M.; Valerio, G.; Dovesi, R.; Causà, M.

    1994-05-01

    The ground-state crystal energies of cubic MgAl2O4 (spinel) and MgO (periclase) and of rhombohedral α-Al2O3 (corundum) have been calculated at different volumes, relaxing the corresponding structures, by all-electron periodic Hartree-Fock methods (crystal program). Basis sets of contracted Gaussian-type functions are employed for the 18 atomic (including d) orbitals representing each of the Mg, Al, and O atoms. Mulliken net atomic charges zMg=1.86||e|| (MgO), zAl=2.30||e|| (α-Al2O3), zMg=1.74||e||, and zAl=2.24||e|| (spinel) are obtained. The elastic bulk modulus, the Murnaghan equation of state p(V) at the athermal limit, the Mg-O and Al-O bond compressibilities, and the binding energy have been derived for each phase (and the elastic constants C11 and C12 for spinel only). Comparison with existing experimental data is discussed. The enthalpy change for spinel decomposition into the simple oxides has been computed as a function of pressure, including a correction for the electron correlation energy based on local-density-functional theory. A decomposition pressure of 11 GPa at T=0 K is predicted, against values of 8 and 13 GPa derived from experimental thermodynamic data and from direct compression experiments, respectively.

  8. Disorganization of Equilibrium Directional Interactions in the Brain Motor Network of Parkinson's disease: New Insight of Resting State Analysis Using Granger Causality and Graphical Approach

    PubMed Central

    Ghasemi, Mahdieh; Mahloojifar, Ali

    2013-01-01

    Parkinson's disease (PD) is a progressive neurological disorder characterized by tremor, rigidity, and slowness of movements. Particular changes related to various pathological attacks in PD could result in causal interactions of the brain network from resting state functional magnetic resonance imaging (rs-fMRI) data. In this paper, we aimed to disclose the network structure of the directed influences over the brain using multivariate Granger causality analysis and graph theory in patients with PD as compared with control group. rs-fMRI at rest from 10 PD patients and 10 controls were analyzed. Topological properties of the networks showed that information flow in PD is smaller than that in healthy individuals. We found that there is a balanced local network in healthy control group, including positive pair-wise cross connections between caudate and cerebellum and reciprocal connections between motor cortex and caudate in the left and right hemispheres. The results showed that this local network is disrupted in PD due to disturbance of the interactions in the motor networks. These findings suggested alteration of the functional organization of the brain in the resting state that affects the information transmission from and to other brain regions related to both primary dysfunctions and higher-level cognition impairments in PD. Furthermore, we showed that regions with high degree values could be detected as betweenness centrality nodes. Our results demonstrate that properties of small-world connectivity could also recognize and quantify the characteristics of directed influence brain networks in PD. PMID:24098860

  9. Severe Hypoglycemia Accompanied with Thyroid Crisis

    PubMed Central

    Nakatani, Yuki; Monden, Tsuyoshi; Sato, Minoru; Domeki, Nozomi; Matsumura, Mihoko; Banba, Nobuyuki; Nakamoto, Takaaki

    2012-01-01

    We report a 32-year-old Japanese women with severe hypoglycemia accompanied with thyroid crisis. She complained of dyspnea, general fatigue, and leg edema. She was diagnosed with hyperthyroidism with congestive heart failure and liver dysfunction. Soon after admission, sudden cardiopulmonary arrest occurred. She was then transferred to the intensive care unit. Her serum glucose level was 7 mg/dl. Intravenous glucose, hydrocortisone, diuretics, and continuous hemodiafiltration (CHDF) saved her. We considered that hypoglycemia occurred due to heart failure and liver dysfunction due to thyroid crisis. PMID:23198181

  10. Structural design using equilibrium programming

    NASA Technical Reports Server (NTRS)

    Scotti, Stephen J.

    1992-01-01

    Multiple nonlinear programming methods are combined in the method of equilibrium programming. Equilibrium programming theory has been appied to problems in operations research, and in the present study it is investigated as a framework to solve structural design problems. Several existing formal methods for structural optimization are shown to actually be equilibrium programming methods. Additionally, the equilibrium programming framework is utilized to develop a new structural design method. Selected computational results are presented to demonstrate the methods.

  11. Non-Equilibrium Transitions of Heliospheric plasma

    NASA Astrophysics Data System (ADS)

    Livadiotis, G.; McComas, D. J.

    2011-12-01

    Recent advances in Space Physics theory have established the connection between non-extensive Statistical Mechanics and space plasmas by providing a theoretical basis for the empirically derived kappa distributions commonly used to describe the phase space distribution functions of these systems [1]. The non-equilibrium temperature and the kappa index that govern these distributions are the two independent controlling parameters of non-equilibrium systems [1-3]. The significance of the kappa index is primarily given by its role in identifying the non-equilibrium stationary states, and measuring their "thermodynamic distance" from thermal equilibrium [4], while its physical meaning is connected to the correlation between the system's particles [5]. For example, analysis of the IBEX high Energetic Neutral Atom spectra [6] showed that the vast majority of measured kappa indices are between ~1.5 and ~2.5, consistent with the far-equilibrium "cavity" of minimum entropy discovered by Livadiotis & McComas [2]. Spontaneous procedures that can increase the entropy, move the system gradually toward equilibrium, that is the state with the maximum (infinite) kappa index. Other external factors that may decrease the entropy, move the system back to states further from equilibrium where the kappa indices are smaller. Newly formed pick-up ions can play this critical role in the solar wind and other space plasmas. We have analytically shown that their highly ordered motion can reduce the average entropy in the plasma beyond the termination shock, inside the inner heliosheath [7]. Non-equilibrium transitions have a key role in understanding the governing thermodynamical processes of space plasmas. References 1. Livadiotis, G., & McComas, D. J. 2009, JGR, 114, 11105. 2. Livadiotis, G., & McComas, D. J. 2010a, ApJ, 714, 971. 3. Livadiotis, G., & McComas, D. J. 2010c, in AIP Conf. Proc. 9, Pickup Ions Throughout the Heliosphere and Beyond, ed. J. LeRoux, V. Florinski, G. P. Zank, & A

  12. The Lewis Chemical Equilibrium Program with parametric study capability

    NASA Technical Reports Server (NTRS)

    Sevigny, R.

    1981-01-01

    The program was developed to determine chemical equilibrium in complex systems. Using a free energy minimization technique, the program permits calculations such as: chemical equilibrium for assigned thermodynamic states; theoretical rocket performance for both equilibrium and frozen compositions during expansion; incident and reflected shock properties; and Chapman-Jouget detonation properties. It is shown that the same program can handle solid coal in an entrained flow coal gasification problem.

  13. Equilibrium and nonequilibrium dynamics of soft sphere fluids.

    PubMed

    Ding, Yajun; Mittal, Jeetain

    2015-07-14

    We use computer simulations to test the freezing-point scaling relationship between equilibrium transport coefficients (self-diffusivity, viscosity) and thermodynamic parameters for soft sphere fluids. The fluid particles interact via the inverse-power potential (IPP), and the particle softness is changed by modifying the exponent of the distance-dependent potential term. In the case of IPP fluids, density and temperature are not independent variables and can be combined to obtain a coupling parameter to define the thermodynamic state of the system. We find that the rescaled coupling parameter, based on its value at the freezing point, can approximately collapse the diffusivity and viscosity data for IPP fluids over a wide range of particle softness. Even though the collapse is far from perfect, the freezing-point scaling relationship provides a convenient and effective way to compare the structure and dynamics of fluid systems with different particle softness. We further show that an alternate scaling relationship based on two-body excess entropy can provide an almost perfect collapse of the diffusivity and viscosity data below the freezing transition. Next, we perform nonequilibrium molecular dynamics simulations to calculate the shear-dependent viscosity and to identify the distinct role of particle softness in underlying structural changes associated with rheological properties. Qualitatively, we find a similar shear-thinning behavior for IPP fluids with different particle softness, though softer particles exhibit stronger shear-thinning tendency. By investigating the distance and angle-dependent pair correlation functions in these systems, we find different structural features in the case of IPP fluids with hard-sphere like and softer particle interactions. Interestingly, shear-thinning in hard-sphere like fluids is accompanied by enhanced translational order, whereas softer fluids exhibit loss of order with shear. Our results provide a systematic evaluation

  14. Algorithm For Hypersonic Flow In Chemical Equilibrium

    NASA Technical Reports Server (NTRS)

    Palmer, Grant

    1989-01-01

    Implicit, finite-difference, shock-capturing algorithm calculates inviscid, hypersonic flows in chemical equilibrium. Implicit formulation chosen because overcomes limitation on mathematical stability encountered in explicit formulations. For dynamical portion of problem, Euler equations written in conservation-law form in Cartesian coordinate system for two-dimensional or axisymmetric flow. For chemical portion of problem, equilibrium state of gas at each point in computational grid determined by minimizing local Gibbs free energy, subject to local conservation of molecules, atoms, ions, and total enthalpy. Major advantage: resulting algorithm naturally stable and captures strong shocks without help of artificial-dissipation terms to damp out spurious numerical oscillations.

  15. Thermal equilibrium of goats.

    PubMed

    Maia, Alex S C; Nascimento, Sheila T; Nascimento, Carolina C N; Gebremedhin, Kifle G

    2016-05-01

    The effects of air temperature and relative humidity on thermal equilibrium of goats in a tropical region was evaluated. Nine non-pregnant Anglo Nubian nanny goats were used in the study. An indirect calorimeter was designed and developed to measure oxygen consumption, carbon dioxide production, methane production and water vapour pressure of the air exhaled from goats. Physiological parameters: rectal temperature, skin temperature, hair-coat temperature, expired air temperature and respiratory rate and volume as well as environmental parameters: air temperature, relative humidity and mean radiant temperature were measured. The results show that respiratory and volume rates and latent heat loss did not change significantly for air temperature between 22 and 26°C. In this temperature range, metabolic heat was lost mainly by convection and long-wave radiation. For temperature greater than 30°C, the goats maintained thermal equilibrium mainly by evaporative heat loss. At the higher air temperature, the respiratory and ventilation rates as well as body temperatures were significantly elevated. It can be concluded that for Anglo Nubian goats, the upper limit of air temperature for comfort is around 26°C when the goats are protected from direct solar radiation.

  16. Thermal equilibrium of goats.

    PubMed

    Maia, Alex S C; Nascimento, Sheila T; Nascimento, Carolina C N; Gebremedhin, Kifle G

    2016-05-01

    The effects of air temperature and relative humidity on thermal equilibrium of goats in a tropical region was evaluated. Nine non-pregnant Anglo Nubian nanny goats were used in the study. An indirect calorimeter was designed and developed to measure oxygen consumption, carbon dioxide production, methane production and water vapour pressure of the air exhaled from goats. Physiological parameters: rectal temperature, skin temperature, hair-coat temperature, expired air temperature and respiratory rate and volume as well as environmental parameters: air temperature, relative humidity and mean radiant temperature were measured. The results show that respiratory and volume rates and latent heat loss did not change significantly for air temperature between 22 and 26°C. In this temperature range, metabolic heat was lost mainly by convection and long-wave radiation. For temperature greater than 30°C, the goats maintained thermal equilibrium mainly by evaporative heat loss. At the higher air temperature, the respiratory and ventilation rates as well as body temperatures were significantly elevated. It can be concluded that for Anglo Nubian goats, the upper limit of air temperature for comfort is around 26°C when the goats are protected from direct solar radiation. PMID:27157333

  17. The Mechanism of Atomization Accompanying Solid Injection

    NASA Technical Reports Server (NTRS)

    Castleman, R A , Jr

    1933-01-01

    A brief historical and descriptive account of solid injection is followed by a detailed review of the available theoretical and experimental data that seem to throw light on the mechanism of this form of atomization. It is concluded that this evidence indicates that (1) the atomization accompanying solid injection occurs at the surface of the liquid after it issues as a solid stream from the orifice; and (2) that such atomization has a mechanism physically identical with the atomization which takes place in an air stream, both being due merely to the formation, at the gas-liquid interface, of fine ligaments under the influence of the relative motion of gas and liquid, and to their collapse, under the influence of surface tension, to form the drops in the spray.

  18. Philicities, Fugalities, and Equilibrium Constants.

    PubMed

    Mayr, Herbert; Ofial, Armin R

    2016-05-17

    The mechanistic model of Organic Chemistry is based on relationships between rate and equilibrium constants. Thus, strong bases are generally considered to be good nucleophiles and poor nucleofuges. Exceptions to this rule have long been known, and the ability of iodide ions to catalyze nucleophilic substitutions, because they are good nucleophiles as well as good nucleofuges, is just a prominent example for exceptions from the general rule. In a reaction series, the Leffler-Hammond parameter α = δΔG(⧧)/δΔG° describes the fraction of the change in the Gibbs energy of reaction, which is reflected in the change of the Gibbs energy of activation. It has long been considered as a measure for the position of the transition state; thus, an α value close to 0 was associated with an early transition state, while an α value close to 1 was considered to be indicative of a late transition state. Bordwell's observation in 1969 that substituent variation in phenylnitromethanes has a larger effect on the rates of deprotonation than on the corresponding equilibrium constants (nitroalkane anomaly) triggered the breakdown of this interpretation. In the past, most systematic investigations of the relationships between rates and equilibria of organic reactions have dealt with proton transfer reactions, because only for few other reaction series complementary kinetic and thermodynamic data have been available. In this Account we report on a more general investigation of the relationships between Lewis basicities, nucleophilicities, and nucleofugalities as well as between Lewis acidities, electrophilicities, and electrofugalities. Definitions of these terms are summarized, and it is suggested to replace the hybrid terms "kinetic basicity" and "kinetic acidity" by "protophilicity" and "protofugality", respectively; in this way, the terms "acidity" and "basicity" are exclusively assigned to thermodynamic properties, while "philicity" and "fugality" refer to kinetics

  19. Phase equilibrium studies

    SciTech Connect

    Mathias, P.M.; Stein, F.P.

    1983-09-01

    A phase equilibrium model has been developed for the SRC-I process, as well as the other coal liquefaction processes. It is applicable to both vapor/liquid and liquid/liquid equilibria; it also provides an approximate but adequate description of aqueous mixtures where the volatile electrolyte components dissociate to form ionic species. This report completes the description of the model presented in an earlier report (Mathias and Stein, 1983a). Comparisons of the model to previously published data on coal-fluid mixtures are presented. Further, a preliminary analysis of new data on SRC-I coal fluids is presented. Finally, the current capabilities and deficiencies of the model are discussed. 25 references, 17 figures, 30 tables.

  20. Calculating and Visualizing Thermodynamic Equilibrium: A Tutorial on the Isolated System with an Internal Adiabatic Piston

    ERIC Educational Resources Information Center

    Ferreira, Joao Paulo M.

    2007-01-01

    The problem of the equilibrium state of an isolated composite system with a movable internal adiabatic wall is a recurrent one in the literature. Classical equilibrium thermodynamics is unable to predict the equilibrium state, unless supplemented with information about the process taking place. This conclusion is clearly demonstrated in this…

  1. Equilibrium free energy differences from nonequilibrium computer simulations: Improving convergence by reducing dissipation

    NASA Astrophysics Data System (ADS)

    Vaikuntanathan, Suriyanarayanan

    2011-12-01

    The estimation of equilibrium free energy differences is an important problem in computational thermodynamics, with applications to studies of ligand binding, phase coexistence and phase equilibrium, solvation of small molecules, and computational drug design, among others. Recent advances in nonequilibrium statistical mechanics, in particular the discovery of exact nonequilibrium work fluctuation relations, have made it possible to estimate equilibrium free energy differences from simulations of nonequilibrium processes in which a system of interest is driven irreversibly between two equilibrium states. Estimates of the free energy difference obtained from processes in which the system is driven far from equilibrium often suffer from poor convergence as a consequence of the dissipation that typically accompanies such processes. This thesis is concerned with this problem of poor convergence, and studies methods to improve the efficiency of such estimators. A central theoretical result that guides the development of these methods is a quantitative connection between dissipation and the extent to which the system "lags" behind the actual equilibrium state, at any point in time of the nonequilibrium process. The first strategy involves generating "escorted" trajectories in the nonequilibrium simulation by introducing artificial terms that directly couple the evolution of the system to changes in the external parameter. Estimators for the free energy difference in terms of these artificial trajectories are developed and it is shown that whenever the artificial dynamics manage to reduce the lag, the convergence of the free energy estimate is improved. We demonstrate the effectiveness of this method on a few model systems. In particular, we demonstrate how this method can be used to obtain efficient estimates of solvation free energies of model hard sphere solutes in water and other solvents. In the second strategy, "protocol postprocessing", the trajectories normally

  2. Review: Regional land subsidence accompanying groundwater extraction

    USGS Publications Warehouse

    Galloway, Devin L.; Burbey, Thomas J.

    2011-01-01

    The extraction of groundwater can generate land subsidence by causing the compaction of susceptible aquifer systems, typically unconsolidated alluvial or basin-fill aquifer systems comprising aquifers and aquitards. Various ground-based and remotely sensed methods are used to measure and map subsidence. Many areas of subsidence caused by groundwater pumping have been identified and monitored, and corrective measures to slow or halt subsidence have been devised. Two principal means are used to mitigate subsidence caused by groundwater withdrawal—reduction of groundwater withdrawal, and artificial recharge. Analysis and simulation of aquifer-system compaction follow from the basic relations between head, stress, compressibility, and groundwater flow and are addressed primarily using two approaches—one based on conventional groundwater flow theory and one based on linear poroelasticity theory. Research and development to improve the assessment and analysis of aquifer-system compaction, the accompanying subsidence and potential ground ruptures are needed in the topic areas of the hydromechanical behavior of aquitards, the role of horizontal deformation, the application of differential synthetic aperture radar interferometry, and the regional-scale simulation of coupled groundwater flow and aquifer-system deformation to support resource management and hazard mitigation measures.

  3. Increased spatial variance accompanies reorganization of two continental shelf ecosystems.

    PubMed

    Litzow, Michael A; Urban, J Daniel; Laurel, Benjamin J

    2008-09-01

    Phase transitions between alternate stable states in marine ecosystems lead to disruptive changes in ecosystem services, especially fisheries productivity. We used trawl survey data spanning phase transitions in the North Pacific (Gulf of Alaska) and the North Atlantic (Scotian Shelf) to test for increases in ecosystem variability that might provide early warning of such transitions. In both time series, elevated spatial variability in a measure of community composition (ratio of cod [Gadus sp.] abundance to prey abundance) accompanied transitions between ecosystem states, and variability was negatively correlated with distance from the ecosystem transition point. In the Gulf of Alaska, where the phase transition was apparently the result of a sudden perturbation (climate regime shift), variance increased one year before the transition in mean state occurred. On the Scotian Shelf, where ecosystem reorganization was the result of persistent overfishing, a significant increase in variance occurred three years before the transition in mean state was detected. However, we could not reject the alternate explanation that increased variance may also have simply been inherent to the final stable state in that ecosystem. Increased variance has been previously observed around transition points in models, but rarely in real ecosystems, and our results demonstrate the possible management value in tracking the variance of key parameters in exploited ecosystems.

  4. Time-resolved photoemission of correlated electrons driven out of equilibrium

    SciTech Connect

    Moritz, B.; Devereaux, T. P.; Freericks, J. K.

    2010-04-15

    We describe the temporal evolution of the time-resolved photoemission response of the spinless Falicov-Kimball model driven out of equilibrium by strong applied fields. The model is one of the few possessing a metal-insulator transition and admitting an exact solution in the time domain. The nonequilibrium dynamics, evaluated using an extension of dynamical mean-field theory, show how the driven system differs from two common viewpoints--a quasiequilibrium system at an elevated effective temperature (the 'hot' electron model) or a rapid interaction quench ('melting' of the Mott gap) - due to the rearrangement of electronic states and redistribution of spectral weight. The results demonstrate the inherent trade-off between energy and time resolution accompanying the finite width probe pulses, characteristic of those employed in pump-probe time-domain experiments, which can be used to focus attention on different aspects of the dynamics near the transition.

  5. ``From Fundamental Motives to Rational Expectation Equilibrium[REE, henceworth] of Indeterminacy''

    NASA Astrophysics Data System (ADS)

    Maksoed, Ssi, Wh-

    For ``Principle of Indeterminacy''from Heisenberg states: ``one of the fundamental cornerstone of quantum mechanics is the Heisenberg uncertainty principle''.whereas canonically conjugate quantities can be determined simultaneously only with a characteristic indeterminacy[M. Arevalo Aguilar, et.al]. Accompanying Alfred North Whitehead conclusion in ``The Aims of Education''that mathematical symbols are artificial before new meanings given, two kinds of fundamental motives: (i) expectation-expectation, (ii) expectation-certainty inherently occurs with determinacy properties of rational expectation equilibrium(REE, henceworth)- Guido Ascari & Tizano Ropele:''Trend inflation, Taylor principle & Indeterminacy'', Kiel Institute, June 2007. Furthers, relative price expression can be compare of their α and (1 - α) configurations in the expression of possible activity. Acknowledgment to Prof[asc]. Dr. Bobby Eka Gunara for ``made a rank through physics'' denotes...

  6. Napoleon Is in Equilibrium

    PubMed Central

    Phillips, Rob

    2016-01-01

    It has been said that the cell is the test tube of the twenty-first century. If so, the theoretical tools needed to quantitatively and predictively describe what goes on in such test tubes lag sorely behind the stunning experimental advances in biology seen in the decades since the molecular biology revolution began. Perhaps surprisingly, one of the theoretical tools that has been used with great success on problems ranging from how cells communicate with their environment and each other to the nature of the organization of proteins and lipids within the cell membrane is statistical mechanics. A knee-jerk reaction to the use of statistical mechanics in the description of cellular processes is that living organisms are so far from equilibrium that one has no business even thinking about it. But such reactions are probably too hasty given that there are many regimes in which, because of a separation of timescales, for example, such an approach can be a useful first step. In this article, we explore the power of statistical mechanical thinking in the biological setting, with special emphasis on cell signaling and regulation. We show how such models are used to make predictions and describe some recent experiments designed to test them. We also consider the limits of such models based on the relative timescales of the processes of interest. PMID:27429713

  7. Copolymer Crystallization: Approaching Equilibrium

    NASA Astrophysics Data System (ADS)

    Crist, Buckley; Finerman, Terry

    2002-03-01

    Random ethylene-butene copolymers of uniform chemical composition and degree of polymerization are crystallized by evaporation of thin films (1 μ m - 5 μ m) from solution. Macroscopic films ( 100 μm) formed by sequential layer deposition are characterized by density, calorimetry and X-ray techniques. Most notable is the density, which in some cases implies a crystalline fraction nearly 90% of the equilibrium value calculated from Flory theory. Melting temperature of these solution deposited layers is increased by as much as 8 ^oC over Tm for the same polymer crystallized from the melt. Small-angle X-ray scattering indicates that the amorphous layer thickness is strongly reduced by this layered crystallization process. X-ray diffraction shows a pronounced orientation of chain axes and lamellar normals parallel to the normal of the macroscopic film. It is clear that solvent enhances chain mobility, permitting proper sequences to aggregate and crystallize in a manner that is never achieved in the melt.

  8. Napoleon Is in Equilibrium

    NASA Astrophysics Data System (ADS)

    Phillips, Rob

    2015-03-01

    It has been said that the cell is the test tube of the twenty-first century. If so, the theoretical tools needed to quantitatively and predictively describe what goes on in such test tubes lag sorely behind the stunning experimental advances in biology seen in the decades since the molecular biology revolution began. Perhaps surprisingly, one of the theoretical tools that has been used with great success on problems ranging from how cells communicate with their environment and each other to the nature of the organization of proteins and lipids within the cell membrane is statistical mechanics. A knee-jerk reaction to the use of statistical mechanics in the description of cellular processes is that living organisms are so far from equilibrium that one has no business even thinking about it. But such reactions are probably too hasty given that there are many regimes in which, because of a separation of timescales, for example, such an approach can be a useful first step. In this article, we explore the power of statistical mechanical thinking in the biological setting, with special emphasis on cell signaling and regulation. We show how such models are used to make predictions and describe some recent experiments designed to test them. We also consider the limits of such models based on the relative timescales of the processes of interest.

  9. 16 CFR 1500.125 - Labeling requirements for accompanying literature.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 16 Commercial Practices 2 2012-01-01 2012-01-01 false Labeling requirements for accompanying literature. 1500.125 Section 1500.125 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION FEDERAL... REGULATIONS § 1500.125 Labeling requirements for accompanying literature. When any accompanying...

  10. 16 CFR 1500.125 - Labeling requirements for accompanying literature.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 16 Commercial Practices 2 2010-01-01 2010-01-01 false Labeling requirements for accompanying literature. 1500.125 Section 1500.125 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION FEDERAL... REGULATIONS § 1500.125 Labeling requirements for accompanying literature. When any accompanying...

  11. 16 CFR 1500.125 - Labeling requirements for accompanying literature.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 16 Commercial Practices 2 2013-01-01 2013-01-01 false Labeling requirements for accompanying literature. 1500.125 Section 1500.125 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION FEDERAL... REGULATIONS § 1500.125 Labeling requirements for accompanying literature. When any accompanying...

  12. 16 CFR 1500.125 - Labeling requirements for accompanying literature.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 16 Commercial Practices 2 2014-01-01 2014-01-01 false Labeling requirements for accompanying literature. 1500.125 Section 1500.125 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION FEDERAL... REGULATIONS § 1500.125 Labeling requirements for accompanying literature. When any accompanying...

  13. 16 CFR 1500.125 - Labeling requirements for accompanying literature.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 16 Commercial Practices 2 2011-01-01 2011-01-01 false Labeling requirements for accompanying literature. 1500.125 Section 1500.125 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION FEDERAL... REGULATIONS § 1500.125 Labeling requirements for accompanying literature. When any accompanying...

  14. Calculation of dehydration absorbers based on improved phase equilibrium data

    SciTech Connect

    Oi, L.E.

    1999-07-01

    Dehydration using triethylene glycol (TEG) as an absorbent, is a standard process for natural gas treating. New and more accurate TEG/water equilibrium data have been measured between 1980 and 1990. However, this has not influenced much on the design methods of dehydration absorbers. Inaccurate equilibrium data have been extensively used in design calculations. When using data from a common source like Worley, an overall bubble cap tray efficiency between 25--40% has normally been recommended. This has resulted in a quite satisfactory and consistent design method. It is obvious that newer equilibrium data (Herskowitz, Parrish, Bestani) are more accurate. However, to achieve an improved design method, column efficiencies consistent with the new equilibrium data must be recommended. New equilibrium data have been correlated to an activity coefficient model for the liquid phase and combined with an equation of state for the gas phase. Performance data from the North Sea offshore platform Gullfaks C (drying 4--5 MMscmd) have been measured. The bubble cap column has been simulated, and the tray efficiency has been adjusted to fit the performance data. Tray efficiencies calculated with new equilibrium data are higher than 50%. Calculated tray efficiency values are dependent on the equilibrium data used. There are still uncertainties in equilibrium data for the TEC/water/natural gas system. When using accurate equilibrium data, an overall bubble cap tray efficiency of 40--50% and a Murphree efficiency of 55--70% can be expected at normal absorption conditions.

  15. Equilibrium Shape of Colloidal Crystals.

    PubMed

    Sehgal, Ray M; Maroudas, Dimitrios

    2015-10-27

    Assembling colloidal particles into highly ordered configurations, such as photonic crystals, has significant potential for enabling a broad range of new technologies. Facilitating the nucleation of colloidal crystals and developing successful crystal growth strategies require a fundamental understanding of the equilibrium structure and morphology of small colloidal assemblies. Here, we report the results of a novel computational approach to determine the equilibrium shape of assemblies of colloidal particles that interact via an experimentally validated pair potential. While the well-known Wulff construction can accurately capture the equilibrium shape of large colloidal assemblies, containing O(10(4)) or more particles, determining the equilibrium shape of small colloidal assemblies of O(10) particles requires a generalized Wulff construction technique which we have developed for a proper description of equilibrium structure and morphology of small crystals. We identify and characterize fully several "magic" clusters which are significantly more stable than other similarly sized clusters.

  16. Group Contribution Methods for Phase Equilibrium Calculations.

    PubMed

    Gmehling, Jürgen; Constantinescu, Dana; Schmid, Bastian

    2015-01-01

    The development and design of chemical processes are carried out by solving the balance equations of a mathematical model for sections of or the whole chemical plant with the help of process simulators. For process simulation, besides kinetic data for the chemical reaction, various pure component and mixture properties are required. Because of the great importance of separation processes for a chemical plant in particular, a reliable knowledge of the phase equilibrium behavior is required. The phase equilibrium behavior can be calculated with the help of modern equations of state or g(E)-models using only binary parameters. But unfortunately, only a very small part of the experimental data for fitting the required binary model parameters is available, so very often these models cannot be applied directly. To solve this problem, powerful predictive thermodynamic models have been developed. Group contribution methods allow the prediction of the required phase equilibrium data using only a limited number of group interaction parameters. A prerequisite for fitting the required group interaction parameters is a comprehensive database. That is why for the development of powerful group contribution methods almost all published pure component properties, phase equilibrium data, excess properties, etc., were stored in computerized form in the Dortmund Data Bank. In this review, the present status, weaknesses, advantages and disadvantages, possible applications, and typical results of the different group contribution methods for the calculation of phase equilibria are presented.

  17. Equilibrium molecular thermodynamics from Kirkwood sampling.

    PubMed

    Somani, Sandeep; Okamoto, Yuko; Ballard, Andrew J; Wales, David J

    2015-05-21

    We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys. 2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian) sampling of the high dimensional conformational space. This is a geometrical sampling method independent of the potential energy surface. The first method is a variant of biased Monte Carlo, where Kirkwood sampling is used for generating trial Monte Carlo moves. Using this method, equilibrium distributions corresponding to different temperatures and potential energy functions can be generated from a given set of low-order correlations. Since Kirkwood samples are generated independently, this method is ideally suited for massively parallel distributed computing. The second approach is a variant of reservoir replica exchange, where Kirkwood sampling is used to construct a reservoir of conformations, which exchanges conformations with the replicas performing equilibrium sampling corresponding to different thermodynamic states. Coupling with the Kirkwood reservoir enhances sampling by facilitating global jumps in the conformational space. The efficiency of both methods depends on the overlap of the Kirkwood distribution with the target equilibrium distribution. We present proof-of-concept results for a model nine-atom linear molecule and alanine dipeptide.

  18. Influence of 2'-deoxy sugar moiety on excited-state protonation equilibrium of adenine and adenosine with acridine inside SDS micelles: a time-resolved study with quantum chemical calculations.

    PubMed

    Sarangi, Manas Kumar; Bhattacharyya, Dhananjay; Basu, Samita

    2012-02-01

    The protonation dynamics of the DNA base adenine (Ade) and its nucleoside 2'-deoxyadenosine (d-Ade) are investigated by monitoring the deprotonation kinetics of an N-heterocyclic DNA intercalator, acridine (Acr), in the confined environment of sodium dodecyl sulfate (SDS) micelles. Protonation of acridine (AcrH(+)) occurs at the hydrophilic interface and this species remains in dynamic equilibrium with its deprotonated counterpart (Acr) inside the hydrophobic core of SDS micelles. Quenching of the fluorescence of AcrH(+)* at 478 nm is observed after addition of Ade and d-Ade with Stern-Volmer constant (K(SV)) 298 and 75 M(-1), respectively, with a concomitant increment in Acr* at 425 nm. Time-resolved fluorescence studies reveal quenching in the lifetime of AcrH(+)*. The relative amplitude of AcrH(+)* decreases from 0.97 to 0.51 and 0.97 to 0.89 with equimolar addition of Ade and d-Ade, respectively. These observations are explained by excited-state proton transfer (ESPT) from AcrH(+)* to the bases. The reduced K(SV) value and negligible change in the relative amplitudes of AcrH(+)* with d-Ade infer that ESPT is hindered substantially by the presence of a 2'-deoxy sugar unit. Transient time-resolved absorption spectra of Acr reflect that Ade reduces the absorbance of (3)AcrH(+)*; however, d-Ade keeps it unaltered for more than a time delay of 2 μs. The optimized geometries calculated by quantum chemical methods reflect deprotonation of AcrH(+)* with protonation at the N1 position of Ade, while it remains protonated with d-Ade. The hindered ESPT between AcrH(+)* and d-Ade singles out the significance of the 2'-deoxy sugar moiety in controlling the deprotonation kinetics.

  19. EASI - EQUILIBRIUM AIR SHOCK INTERFERENCE

    NASA Technical Reports Server (NTRS)

    Glass, C. E.

    1994-01-01

    New research on hypersonic vehicles, such as the National Aero-Space Plane (NASP), has raised concerns about the effects of shock-wave interference on various structural components of the craft. State-of-the-art aerothermal analysis software is inadequate to predict local flow and heat flux in areas of extremely high heat transfer, such as the surface impingement of an Edney-type supersonic jet. EASI revives and updates older computational methods for calculating inviscid flow field and maximum heating from shock wave interference. The program expands these methods to solve problems involving the six shock-wave interference patterns on a two-dimensional cylindrical leading edge with an equilibrium chemically reacting gas mixture (representing, for example, the scramjet cowl of the NASP). The inclusion of gas chemistry allows for a more accurate prediction of the maximum pressure and heating loads by accounting for the effects of high temperature on the air mixture. Caloric imperfections and specie dissociation of high-temperature air cause shock-wave angles, flow deflection angles, and thermodynamic properties to differ from those calculated by a calorically perfect gas model. EASI contains pressure- and temperature-dependent thermodynamic and transport properties to determine heating rates, and uses either a calorically perfect air model or an 11-specie, 7-reaction reacting air model at equilibrium with temperatures up to 15,000 K for the inviscid flowfield calculations. EASI solves the flow field and the associated maximum surface pressure and heat flux for the six common types of shock wave interference. Depending on the type of interference, the program solves for shock-wave/boundary-layer interaction, expansion-fan/boundary-layer interaction, attaching shear layer or supersonic jet impingement. Heat flux predictions require a knowledge (from experimental data or relevant calculations) of a pertinent length scale of the interaction. Output files contain flow

  20. Effective equilibrium theory of nonequilibrium quantum transport

    SciTech Connect

    Dutt, Prasenjit; Koch, Jens; Han, Jong; Le Hur, Karyn

    2011-12-15

    The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. Here, we focus on nonlinear electronic transport through an interacting quantum dot maintained at finite bias using a concept introduced by Hershfield [S. Hershfield, Phys. Rev. Lett. 70 2134 (1993)] whereby one can express such nonequilibrium quantum impurity models in terms of the system's Lippmann-Schwinger operators. These scattering operators allow one to reformulate the nonequilibrium problem as an effective equilibrium problem associated with a modified Hamiltonian. In this paper, we provide a pedagogical analysis of the core concepts of the effective equilibrium theory. First, we demonstrate the equivalence between observables computed using the Schwinger-Keldysh framework and the effective equilibrium approach, and relate Green's functions in the two theoretical frameworks. Second, we expound some applications of this method in the context of interacting quantum impurity models. We introduce a novel framework to treat effects of interactions perturbatively while capturing the entire dependence on the bias voltage. For the sake of concreteness, we employ the Anderson model as a prototype for this scheme. Working at the particle-hole symmetric point, we investigate the fate of the Abrikosov-Suhl resonance as a function of bias voltage and magnetic field. - Highlights: > Reformulation of steady-state nonequilibrium quantum transport, following Hershfield. > Derivation of effective equilibrium density operator using the 'open-system' approach. > Equivalence with the Keldysh description and formulas relating the two approaches. > Novel framework to treat interactions perturbatively. > Application to nonequilibrium Anderson model and fate of Abrikosov-Suhl resonance.

  1. Tuning, ergodicity, equilibrium, and cosmology

    NASA Astrophysics Data System (ADS)

    Albrecht, Andreas

    2015-05-01

    I explore the possibility that the cosmos is fundamentally an equilibrium system and review the attractive features of such theories. Equilibrium cosmologies are commonly thought to fail due to the "Boltzmann brain" problem. I show that it is possible to evade the Boltzmann brain problem if there is a suitable coarse-grained relationship between the fundamental degrees of freedom and the cosmological observables. I make my main points with simple toy models and then review the de Sitter equilibrium model as an illustration.

  2. Understanding thermal equilibrium through activities

    NASA Astrophysics Data System (ADS)

    Pathare, Shirish; Huli, Saurabhee; Nachane, Madhura; Ladage, Savita; Pradhan, Hemachandra

    2015-03-01

    Thermal equilibrium is a basic concept in thermodynamics. In India, this concept is generally introduced at the first year of undergraduate education in physics and chemistry. In our earlier studies (Pathare and Pradhan 2011 Proc. episteme-4 Int. Conf. to Review Research on Science Technology and Mathematics Education pp 169-72) we found that students in India have a rather unsatisfactory understanding of thermal equilibrium. We have designed and developed a module of five activities, which are presented in succession to the students. These activities address the students’ alternative conceptions that underlie their lack of understanding of thermal equilibrium and aim at enhancing their understanding of the concept.

  3. Equilibrium Constants You Can Smell.

    ERIC Educational Resources Information Center

    Anderson, Michael; Buckley, Amy

    1996-01-01

    Presents a simple experiment involving the sense of smell that students can accomplish during a lecture. Illustrates the important concepts of equilibrium along with the acid/base properties of various ions. (JRH)

  4. Equilibrium and Orientation in Cephalopods.

    ERIC Educational Resources Information Center

    Budelmann, Bernd-Ulrich

    1980-01-01

    Describes the structure of the equilibrium receptor system in cephalopods, comparing it to the vertebrate counterpart--the vestibular system. Relates the evolution of this complex system to the competition of cephalopods with fishes. (CS)

  5. Absence of equilibrium chiral magnetic effect

    NASA Astrophysics Data System (ADS)

    Zubkov, M. A.

    2016-05-01

    We analyze the (3 +1 )D equilibrium chiral magnetic effect (CME). We apply derivative expansion to the Wigner transform of the two-point Green function. This technique allows us to express the response of electric current to the external electromagnetic field strength through the momentum space topological invariant. We consider the wide class of the lattice regularizations of quantum field theory (that includes, in particular, the regularization with Wilson fermions) and also certain lattice models of solid state physics (including those of Dirac semimetals). It appears that in these models the mentioned topological invariant vanishes identically at nonzero chiral chemical potential. That means that the bulk equilibrium CME is absent in those systems.

  6. In command of non-equilibrium.

    PubMed

    Roduner, Emil; Radhakrishnan, Shankara Gayathri

    2016-05-21

    The second law of thermodynamics is well known for determining the direction of spontaneous processes in the laboratory, life and the universe. It is therefore often called the arrow of time. Less often discussed but just as important is the effect of kinetic barriers which intercept equilibration and preserve highly ordered, high energy non-equilibrium states. Examples of such states are many modern materials produced intentionally for technological applications. Furthermore, all living organisms fuelled directly by photosynthesis and those fuelled indirectly by living on high energy nutrition represent preserved non-equilibrium states. The formation of these states represents the local reversal of the arrow of time which only seemingly violates the second law. It has been known since the seminal work of Prigogine that the stabilisation of these states inevitably requires the dissipation of energy in the form of waste heat. It is this feature of waste heat dissipation following the input of energy that drives all processes occurring at a non-zero rate. Photosynthesis, replication of living organisms, self-assembly, crystal shape engineering and distillation have this principle in common with the well-known Carnot cycle in the heat engine. Drawing on this analogy, we subsume these essential and often sophisticated driven processes under the term machinery of life. PMID:27146424

  7. Edge equilibrium code for tokamaks

    SciTech Connect

    Li, Xujing; Drozdov, Vladimir V.

    2014-01-15

    The edge equilibrium code (EEC) described in this paper is developed for simulations of the near edge plasma using the finite element method. It solves the Grad-Shafranov equation in toroidal coordinate and uses adaptive grids aligned with magnetic field lines. Hermite finite elements are chosen for the numerical scheme. A fast Newton scheme which is the same as implemented in the equilibrium and stability code (ESC) is applied here to adjust the grids.

  8. A quantum-chemical study of intermediates of the 1O2 photogeneration sensitized by buckminsterfullerene and accompanying photochemical reactions

    NASA Astrophysics Data System (ADS)

    Semenov, S. G.; Bedrina, M. E.

    2014-02-01

    The intermediates of hypothetical photochemical reactions that accompany the quenching of the 3C{60/*} triplet state by triplet oxygen are studied by the (U)PBE0 quantum-chemical method. The diradical C60-O-O formed from 3O2 and photoexcited buckminsterfullerene 3C{60/*} is characterized by a negative binding energy -1.11 eV (with respect to C60 and 3O2), the singlet-triplet splitting Δ E ST of 0.07 eV, and the dipole moment of 3.2 D at the equilibrium internuclear separations 1.522 Å (CO) and 1.294 Å (OO). Its decay produces 1O2. The formation of a dioxetane circle lowers the energy by 0.8 eV. The ground-state energy of diketone C58(C=O)2 is 2.0 eV lower than the energy of C60-O-O. The metastable centrosymmetric diradical C60-C60, formed upon ineffective light absorption by clusters (C60)N, has a single interpolyhedral C-C bond (1.657 Å). Its triplet state T 1 lies 0.16 eV higher than the S 1 singlet. The S 1 → S 0 relaxation leads to the formation of a stable C60-C60 dimer with a shorter (1.584 Å) bis-single exothermic (+0.24 eV) bond of polyhedra. The photoexcited C60-C60 dimer is able to form isomeric metastable diradicals C60-C60-O-O.

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

    NASA Astrophysics Data System (ADS)

    Špička, Václav Velický, Bedřich Kalvová, Anděla

    2015-10-01

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

  10. Shape characteristics of equilibrium and non-equilibrium fractal clusters.

    PubMed

    Mansfield, Marc L; Douglas, Jack F

    2013-07-28

    It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other

  11. Shape characteristics of equilibrium and non-equilibrium fractal clusters.

    PubMed

    Mansfield, Marc L; Douglas, Jack F

    2013-07-28

    It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other

  12. Shape characteristics of equilibrium and non-equilibrium fractal clusters

    NASA Astrophysics Data System (ADS)

    Mansfield, Marc L.; Douglas, Jack F.

    2013-07-01

    It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other

  13. Equilibrium and non-equilibrium properties of finite-volume crystallites

    NASA Astrophysics Data System (ADS)

    Degawa, Masashi

    Finite volume effects on equilibrium and non-equilibrium properties of nano-crystallites are studied theoretically and compared to both experiment and simulation. When a system is isolated or its size is small compared to the correlation length, all equilibrium and close-to-equilibrium properties will depend on the system boundary condition. Specifically for solid nano-crystallites, their finite size introduces global curvature to the system, which alters its equilibrium properties compared to the thermodynamic limit. Also such global curvature leads to capillary-induced morphology changes of the surface. Interesting dynamics can arise when the crystallite is supported on a substrate, with crossovers of the dominant driving force from the capillary force and crystallite-substrate interactions. To address these questions, we introduce thermodynamic functions for the boundary conditions, which can be derived from microscopic models. For nano-crystallites, the boundary is the surface (including interfaces), the thermodynamic description is based on the steps that define the shape of the surface, and the underlying microscopic model includes kinks. The global curvature of the surface introduces metastable states with different shapes governed by a constant of integration of the extra boundary condition, which we call the shape parameter c. The discrete height of the steps introduces transition states in between the metastable states, and the lowest energy accessible structure (energy barrier less 10k BT) as a function of the volume has been determined. The dynamics of nano-crystallites as they relax from a non-equilibrium structure is described quantitatively in terms of the motion of steps in both capillary-induced and interface-boundary-induced regimes. The step-edge fluctuations of the top facet are also influenced by global curvature and volume conservation and the effect yields different dynamic scaling exponents from a pure 1D system. Theoretical results are

  14. Statistical approach to partial equilibrium analysis

    NASA Astrophysics Data System (ADS)

    Wang, Yougui; Stanley, H. E.

    2009-04-01

    A statistical approach to market equilibrium and efficiency analysis is proposed in this paper. One factor that governs the exchange decisions of traders in a market, named willingness price, is highlighted and constitutes the whole theory. The supply and demand functions are formulated as the distributions of corresponding willing exchange over the willingness price. The laws of supply and demand can be derived directly from these distributions. The characteristics of excess demand function are analyzed and the necessary conditions for the existence and uniqueness of equilibrium point of the market are specified. The rationing rates of buyers and sellers are introduced to describe the ratio of realized exchange to willing exchange, and their dependence on the market price is studied in the cases of shortage and surplus. The realized market surplus, which is the criterion of market efficiency, can be written as a function of the distributions of willing exchange and the rationing rates. With this approach we can strictly prove that a market is efficient in the state of equilibrium.

  15. 9 CFR 93.508 - Articles accompanying swine.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 9 Animals and Animal Products 1 2010-01-01 2010-01-01 false Articles accompanying swine. 93.508 Section 93.508 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Swine § 93.508 Articles accompanying swine. No...

  16. 9 CFR 93.508 - Articles accompanying swine.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 9 Animals and Animal Products 1 2013-01-01 2013-01-01 false Articles accompanying swine. 93.508 Section 93.508 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Swine § 93.508 Articles accompanying swine. No...

  17. 9 CFR 93.307 - Articles accompanying horses.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 9 Animals and Animal Products 1 2011-01-01 2011-01-01 false Articles accompanying horses. 93.307 Section 93.307 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.307 Articles accompanying horses....

  18. 9 CFR 93.508 - Articles accompanying swine.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 9 Animals and Animal Products 1 2012-01-01 2012-01-01 false Articles accompanying swine. 93.508 Section 93.508 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Swine § 93.508 Articles accompanying swine. No...

  19. 9 CFR 93.508 - Articles accompanying swine.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 9 Animals and Animal Products 1 2014-01-01 2014-01-01 false Articles accompanying swine. 93.508 Section 93.508 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Swine § 93.508 Articles accompanying swine. No...

  20. 9 CFR 93.307 - Articles accompanying horses.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 9 Animals and Animal Products 1 2012-01-01 2012-01-01 false Articles accompanying horses. 93.307 Section 93.307 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.307 Articles accompanying horses....

  1. 9 CFR 93.307 - Articles accompanying horses.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 9 Animals and Animal Products 1 2013-01-01 2013-01-01 false Articles accompanying horses. 93.307 Section 93.307 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.307 Articles accompanying horses....

  2. 9 CFR 93.508 - Articles accompanying swine.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 9 Animals and Animal Products 1 2011-01-01 2011-01-01 false Articles accompanying swine. 93.508 Section 93.508 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Swine § 93.508 Articles accompanying swine. No...

  3. 9 CFR 93.307 - Articles accompanying horses.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 9 Animals and Animal Products 1 2014-01-01 2014-01-01 false Articles accompanying horses. 93.307 Section 93.307 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.307 Articles accompanying horses....

  4. 9 CFR 93.409 - Articles accompanying ruminants.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 9 Animals and Animal Products 1 2012-01-01 2012-01-01 false Articles accompanying ruminants. 93...; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Ruminants § 93.409 Articles accompanying ruminants..., blankets, or other things used for or about ruminants governed by the regulations in this part, shall...

  5. 9 CFR 93.409 - Articles accompanying ruminants.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 9 Animals and Animal Products 1 2013-01-01 2013-01-01 false Articles accompanying ruminants. 93...; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Ruminants § 93.409 Articles accompanying ruminants..., blankets, or other things used for or about ruminants governed by the regulations in this part, shall...

  6. 9 CFR 93.409 - Articles accompanying ruminants.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 9 Animals and Animal Products 1 2014-01-01 2014-01-01 false Articles accompanying ruminants. 93...; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Ruminants § 93.409 Articles accompanying ruminants..., blankets, or other things used for or about ruminants governed by the regulations in this part, shall...

  7. 9 CFR 93.409 - Articles accompanying ruminants.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 9 Animals and Animal Products 1 2010-01-01 2010-01-01 false Articles accompanying ruminants. 93...; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Ruminants § 93.409 Articles accompanying ruminants..., blankets, or other things used for or about ruminants governed by the regulations in this part, shall...

  8. 9 CFR 93.409 - Articles accompanying ruminants.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 9 Animals and Animal Products 1 2011-01-01 2011-01-01 false Articles accompanying ruminants. 93...; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Ruminants § 93.409 Articles accompanying ruminants..., blankets, or other things used for or about ruminants governed by the regulations in this part, shall...

  9. 9 CFR 93.307 - Articles accompanying horses.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 9 Animals and Animal Products 1 2010-01-01 2010-01-01 false Articles accompanying horses. 93.307... FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.307 Articles accompanying horses. No..., blankets, or other things used for or about horses governed by the regulations this part, shall be...

  10. 30 CFR 550.226 - What Coastal Zone Management Act (CZMA) information must accompany the EP?

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...)(3)(B)) and 15 CFR 930.76(d) stating that the proposed exploration activities described in detail in...) information must accompany the EP? 550.226 Section 550.226 Mineral Resources BUREAU OF OCEAN ENERGY MANAGEMENT... and Information Contents of Exploration Plans (ep) § 550.226 What Coastal Zone Management Act...

  11. 30 CFR 250.226 - What Coastal Zone Management Act (CZMA) information must accompany the EP?

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...) information must accompany the EP? 250.226 Section 250.226 Mineral Resources BUREAU OF OCEAN ENERGY MANAGEMENT... OUTER CONTINENTAL SHELF Plans and Information Contents of Exploration Plans (ep) § 250.226 What Coastal...(c)(3)(B) of the CZMA (16 U.S.C. 1456(c)(3)(B)) and 15 CFR 930.76(d) stating that the...

  12. 30 CFR 550.226 - What Coastal Zone Management Act (CZMA) information must accompany the EP?

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...)(3)(B)) and 15 CFR 930.76(d) stating that the proposed exploration activities described in detail in...) information must accompany the EP? 550.226 Section 550.226 Mineral Resources BUREAU OF OCEAN ENERGY MANAGEMENT... and Information Contents of Exploration Plans (ep) § 550.226 What Coastal Zone Management Act...

  13. 30 CFR 550.226 - What Coastal Zone Management Act (CZMA) information must accompany the EP?

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...)(3)(B)) and 15 CFR 930.76(d) stating that the proposed exploration activities described in detail in...) information must accompany the EP? 550.226 Section 550.226 Mineral Resources BUREAU OF OCEAN ENERGY MANAGEMENT... and Information Contents of Exploration Plans (ep) § 550.226 What Coastal Zone Management Act...

  14. Engaging Elementary Students with Mathematical Processes during Assessment: What Opportunities Exist in Tests Accompanying Published Curricula?

    ERIC Educational Resources Information Center

    Hunsader, Patricia D.; Thompson, Denisse R.; Zorin, Barbara

    2013-01-01

    In this paper, we present a framework used to analyze the extent to which assessments (i.e., chapter tests) accompanying three published elementary grades 3-5 curricula in the United States provide students with opportunities to engage with key mathematical processes. The framework uses indicators for five criteria to assess the processes of…

  15. "Non-equilibrium" block copolymer micelles with glassy cores: a predictive approach based on theory of equilibrium micelles.

    PubMed

    Nagarajan, Ramanathan

    2015-07-01

    Micelles generated in water from most amphiphilic block copolymers are widely recognized to be non-equilibrium structures. Typically, the micelles are prepared by a kinetic process, first allowing molecular scale dissolution of the block copolymer in a common solvent that likes both the blocks and then gradually replacing the common solvent by water to promote the hydrophobic blocks to aggregate and create the micelles. The non-equilibrium nature of the micelle originates from the fact that dynamic exchange between the block copolymer molecules in the micelle and the singly dispersed block copolymer molecules in water is suppressed, because of the glassy nature of the core forming polymer block and/or its very large hydrophobicity. Although most amphiphilic block copolymers generate such non-equilibrium micelles, no theoretical approach to a priori predict the micelle characteristics currently exists. In this work, we propose a predictive approach for non-equilibrium micelles with glassy cores by applying the equilibrium theory of micelles in two steps. In the first, we calculate the properties of micelles formed in the mixed solvent while true equilibrium prevails, until the micelle core becomes glassy. In the second step, we freeze the micelle aggregation number at this glassy state and calculate the corona dimension from the equilibrium theory of micelles. The condition when the micelle core becomes glassy is independently determined from a statistical thermodynamic treatment of diluent effect on polymer glass transition temperature. The predictions based on this "non-equilibrium" model compare reasonably well with experimental data for polystyrene-polyethylene oxide diblock copolymer, which is the most extensively studied system in the literature. In contrast, the application of the equilibrium model to describe such a system significantly overpredicts the micelle core and corona dimensions and the aggregation number. The non-equilibrium model suggests ways to

  16. The Approach to Equilibrium: Detailed Balance and the Master Equation

    ERIC Educational Resources Information Center

    Alexander, Millard H.; Hall, Gregory E.; Dagdigian, Paul J.

    2011-01-01

    The approach to the equilibrium (Boltzmann) distribution of populations of internal states of a molecule is governed by inelastic collisions in the gas phase and with surfaces. The set of differential equations governing the time evolution of the internal state populations is commonly called the master equation. An analytic solution to the master…

  17. Local thermodynamic equilibrium for globally disequilibrium open systems under stress

    NASA Astrophysics Data System (ADS)

    Podladchikov, Yury

    2016-04-01

    Predictive modeling of far and near equilibrium processes is essential for understanding of patterns formation and for quantifying of natural processes that are never in global equilibrium. Methods of both equilibrium and non-equilibrium thermodynamics are needed and have to be combined. For example, predicting temperature evolution due to heat conduction requires simultaneous use of equilibrium relationship between internal energy and temperature via heat capacity (the caloric equation of state) and disequilibrium relationship between heat flux and temperature gradient. Similarly, modeling of rocks deforming under stress, reactions in system open for the porous fluid flow, or kinetic overstepping of the equilibrium reaction boundary necessarily needs both equilibrium and disequilibrium material properties measured under fundamentally different laboratory conditions. Classical irreversible thermodynamics (CIT) is the well-developed discipline providing the working recipes for the combined application of mutually exclusive experimental data such as density and chemical potential at rest under constant pressure and temperature and viscosity of the flow under stress. Several examples will be presented.

  18. Structural changes accompanying phosphorylation of tarantula muscle myosin filaments

    PubMed Central

    1987-01-01

    Electron microscopy has been used to study the structural changes that occur in the myosin filaments of tarantula striated muscle when they are phosphorylated. Myosin filaments in muscle homogenates maintained in relaxing conditions (ATP, EGTA) are found to have nonphosphorylated regulatory light chains as shown by urea/glycerol gel electrophoresis and [32P]phosphate autoradiography. Negative staining reveals an ordered, helical arrangement of crossbridges in these filaments, in which the heads from axially neighboring myosin molecules appear to interact with each other. When the free Ca2+ concentration in a homogenate is raised to 10(-4) M, or when a Ca2+-insensitive myosin light chain kinase is added at low Ca2+ (10(-8) M), the regulatory light chains of myosin become rapidly phosphorylated. Phosphorylation is accompanied by potentiation of the actin activation of the myosin Mg- ATPase activity and by loss of order of the helical crossbridge arrangement characteristic of the relaxed filament. We suggest that in the relaxed state, when the regulatory light chains are not phosphorylated, the myosin heads are held down on the filament backbone by head-head interactions or by interactions of the heads with the filament backbone. Phosphorylation of the light chains may alter these interactions so that the crossbridges become more loosely associated with the filament backbone giving rise to the observed changes and facilitating crossbridge interaction with actin. PMID:2958483

  19. Phase coexistence far from equilibrium

    NASA Astrophysics Data System (ADS)

    Dickman, Ronald

    2016-04-01

    Investigation of simple far-from-equilibrium systems exhibiting phase separation leads to the conclusion that phase coexistence is not well defined in this context. This is because the properties of the coexisting nonequilibrium systems depend on how they are placed in contact, as verified in the driven lattice gas with attractive interactions, and in the two-temperature lattice gas, under (a) weak global exchange between uniform systems, and (b) phase-separated (nonuniform) systems. Thus, far from equilibrium, the notions of universality of phase coexistence (i.e., independence of how systems exchange particles and/or energy), and of phases with intrinsic properties (independent of their environment) are lost.

  20. Toroidal plasma equilibrium with gravity

    SciTech Connect

    Yoshikawa, S.

    1980-09-01

    Toroidal magnetic field configuration in a gravitational field is calculated both from a simple force-balance and from the calculation using magnetic surfaces. The configuration is found which is positionally stable in a star. The vibrational frequency near the equilibrium point is proportional to the hydrostatic frequency of a star multiplied by the ratio (W/sub B//W/sub M/)/sup 1/2/ where W/sub B/ is the magnetic field energy density, and W/sub M/ is the material pressure at the equilibrium point. It is proposed that this frequency may account for the observed solar spot cycles.

  1. Adiabatic evolution of plasma equilibrium

    PubMed Central

    Grad, H.; Hu, P. N.; Stevens, D. C.

    1975-01-01

    A new theory of plasma equilibrium is introduced in which adiabatic constraints are specified. This leads to a mathematically nonstandard structure, as compared to the usual equilibrium theory, in which prescription of pressure and current profiles leads to an elliptic partial differential equation. Topologically complex configurations require further generalization of the concept of adiabaticity to allow irreversible mixing of plasma and magnetic flux among islands. Matching conditions across a boundary layer at the separatrix are obtained from appropriate conservation laws. Applications are made to configurations with planned islands (as in Doublet) and accidental islands (as in Tokamaks). Two-dimensional, axially symmetric, helically symmetric, and closed line equilibria are included. PMID:16578729

  2. Chemical Principles Revisited: Using the Equilibrium Concept.

    ERIC Educational Resources Information Center

    Mickey, Charles D., Ed.

    1981-01-01

    Discusses the concept of equilibrium in chemical systems, particularly in relation to predicting the position of equilibrium, predicting spontaneity of a reaction, quantitative applications of the equilibrium constant, heterogeneous equilibrium, determination of the solubility product constant, common-ion effect, and dissolution of precipitates.…

  3. Strongly Non-equilibrium Dynamics of Nanochannel Confined DNA

    NASA Astrophysics Data System (ADS)

    Reisner, Walter

    Nanoconfined DNA exhibits a wide-range of fascinating transient and steady-state non-equilibrium phenomena. Yet, while experiment, simulation and scaling analytics are converging on a comprehensive picture regarding the equilibrium behavior of nanochannel confined DNA, non-equilibrium behavior remains largely unexplored. In particular, while the DNA extension along the nanochannel is the key observable in equilibrium experiments, in the non-equilibrium case it is necessary to measure and model not just the extension but the molecule's full time-dependent one-dimensional concentration profile. Here, we apply controlled compressive forces to a nanochannel confined molecule via a nanodozer assay, whereby an optically trapped bead is slid down the channel at a constant speed. Upon contact with the molecule, a propagating concentration ``shockwave'' develops near the bead and the molecule is dynamically compressed. This experiment, a single-molecule implementation of a macroscopic cylinder-piston apparatus, can be used to observe the molecule response over a range of forcings and benchmark theoretical description of non-equilibrium behavior. We show that the dynamic concentration profiles, including both transient and steady-state response, can be modelled via a partial differential evolution equation combining nonlinear diffusion and convection. Lastly, we present preliminary results for dynamic compression of multiple confined molecules to explore regimes of segregation and mixing for multiple chains in confinement.

  4. A Computationally Efficient Algorithm for Aerosol Phase Equilibrium

    SciTech Connect

    Zaveri, Rahul A.; Easter, Richard C.; Peters, Len K.; Wexler, Anthony S.

    2004-10-04

    Three-dimensional models of atmospheric inorganic aerosols need an accurate yet computationally efficient thermodynamic module that is repeatedly used to compute internal aerosol phase state equilibrium. In this paper, we describe the development and evaluation of a computationally efficient numerical solver called MESA (Multicomponent Equilibrium Solver for Aerosols). The unique formulation of MESA allows iteration of all the equilibrium equations simultaneously while maintaining overall mass conservation and electroneutrality in both the solid and liquid phases. MESA is unconditionally stable, shows robust convergence, and typically requires only 10 to 20 single-level iterations (where all activity coefficients and aerosol water content are updated) per internal aerosol phase equilibrium calculation. Accuracy of MESA is comparable to that of the highly accurate Aerosol Inorganics Model (AIM), which uses a rigorous Gibbs free energy minimization approach. Performance evaluation will be presented for a number of complex multicomponent mixtures commonly found in urban and marine tropospheric aerosols.

  5. Far-from-equilibrium measurements of thermodynamic length

    SciTech Connect

    Feng, Edward H.; Crooks, Gavin E.

    2008-11-05

    Thermodynamic length is a path function that generalizes the notion of length to the surface of thermodynamic states. Here, we show how to measure thermodynamic length in far-from-equilibrium experiments using the work fluctuation relations. For these microscopic systems, it proves necessary to define the thermodynamic length in terms of the Fisher information. Consequently, the thermodynamic length can be directly related to the magnitude of fluctuations about equilibrium. The work fluctuation relations link the work and the free energy change during an external perturbation on a system. We use this result to determine equilibrium averages at intermediate points of the protocol in which the system is out-of-equilibrium. This allows us to extend Bennett's method to determine the potential of mean force, as well as the thermodynamic length, in single molecule experiments.

  6. Good's Syndrome Accompanied by Agranulocytosis Following a Rapid Clinical Course.

    PubMed

    Okusu, Takahiro; Sato, Taiki; Ogata, Yoshitaka; Nagata, Shinpei; Kozumi, Kazuhiro; Kim, Sung-Ho; Yamamoto, Suguru; Yamayoshi, Shigeru

    2016-01-01

    Good's syndrome is an immunodeficiency disease involving thymoma accompanied by hypogammaglobulinemia. We encountered a case of Good's syndrome accompanied by agranulocytosis that followed a rapid clinical course. A 72-year-old man visited our hospital with a two-week history of a sore throat. Candida albicans was detected in the pharynx, and hypogammaglobulinemia was detected in addition to granulocytopenia. The patient subsequently developed septic shock and followed a rapid clinical course which ended in death. Good's syndrome with agranulocytosis was diagnosed at autopsy. Good's syndrome accompanied by agranulocytosis can follow a rapid clinical course and some cases remain asymptomatic until old age. Its prompt treatment is crucial. PMID:26935379

  7. Herpes zoster laryngitis accompanied by Ramsay Hunt syndrome.

    PubMed

    Lee, Dong Hoon; Yoon, Tae Mi; Lee, Joon Kyoo; Joo, Young Eun; Lim, Sang Chul

    2013-01-01

    The most common presentation of herpes zoster in the head and neck region is called Ramsay Hunt syndrome (RHS), which rarely accompanies multiple cranial neuropathy. Herpes zoster also involves the mucous membrane of the tongue, palate, pharynx, and larynx. Herpes zoster infection of the larynx accompanied by Ramsay Hunt syndrome with cranial polyneuropathy is extremely rare, with only few reported cases in the literature. At the time of this report, a review of the medical literature disclosed 4 reported cases of herpes zoster laryngitis accompanied by Ramsay Hunt syndrome. Herein, we present 2 additional cases and report the clinical outcome of cranial polyneuropathy with a review of the literature.

  8. On the approach to thermal equilibrium of macroscopic quantum systems

    SciTech Connect

    Goldstein, Sheldon; Tumulka, Roderich

    2011-03-24

    In joint work with J. L. Lebowitz, C. Mastrodonato, and N. Zanghi[2, 3, 4], we considered an isolated, macroscopic quantum system. Let H be a micro-canonical 'energy shell', i.e., a subspace of the system's Hilbert space spanned by the (finitely) many energy eigenstates with energies between E and E+{delta}E. The thermal equilibrium macro-state at energy E corresponds to a subspace H{sub eq} of H such that dimHeq/dimH is close to 1. We say that a system with state vector {psi}{epsilon}H is in thermal equilibrium if {psi} is 'close' to H{sub eq}. We argue that for 'typical' Hamiltonians, all initial state vectors {psi}{sub 0} evolve in such a way that {psi}{sub t} is in thermal equilibrium for most times t. This is closely related to von Neumann's quantum ergodic theorem of 1929.

  9. Biochemical thermodynamics and rapid-equilibrium enzyme kinetics.

    PubMed

    Alberty, Robert A

    2010-12-30

    Biochemical thermodynamics is based on the chemical thermodynamics of aqueous solutions, but it is quite different because pH is used as an independent variable. A transformed Gibbs energy G' is used, and that leads to transformed enthalpies H' and transformed entropies S'. Equilibrium constants for enzyme-catalyzed reactions are referred to as apparent equilibrium constants K' to indicate that they are functions of pH in addition to temperature and ionic strength. Despite this, the most useful way to store basic thermodynamic data on enzyme-catalyzed reactions is to give standard Gibbs energies of formation, standard enthalpies of formation, electric charges, and numbers of hydrogen atoms in species of biochemical reactants like ATP. This makes it possible to calculate standard transformed Gibbs energies of formation, standard transformed enthalpies of formation of reactants (sums of species), and apparent equilibrium constants at desired temperatures, pHs, and ionic strengths. These calculations are complicated, and therefore, a mathematical application in a computer is needed. Rapid-equilibrium enzyme kinetics is based on biochemical thermodynamics because all reactions in the mechanism prior to the rate-determining reaction are at equilibrium. The expression for the equilibrium concentration of the enzyme-substrate complex that yields products can be derived by applying Solve in a computer to the expressions for the equilibrium constants in the mechanism and the conservation equation for enzymatic sites. In 1979, Duggleby pointed out that the minimum number of velocities of enzyme-catalyzed reactions required to estimate the values of the kinetic parameters is equal to the number of kinetic parameters. Solve can be used to do this with steady-state rate equations as well as rapid-equilibrium rate equations, provided that the rate equation is a polynomial. Rapid-equilibrium rate equations can be derived for complicated mechanisms that involve several reactants

  10. Magnetospheric equilibrium with anisotropic pressure

    SciTech Connect

    Cheng, C.Z.

    1991-07-01

    Self-consistent magnetospheric equilibrium with anisotropic pressure is obtained by employing an iterative metric method for solving the inverse equilibrium equation in an optimal flux coordinate system. A method of determining plasma parallel and perpendicular pressures from either analytic particle distribution or particle distribution measured along the satellite's path is presented. The numerical results of axisymmetric magnetospheric equilibrium including the effects of finite beta, pressure anisotropy, and boundary conditions are presented for a bi-Maxwellian particle distribution. For the isotropic pressure cases, the finite beta effect produces an outward expansion of the constant magnetic flux surfaces in relation to the dipole field lines, and along the magnetic field the toroidal ring current is maximum at the magnetic equator. The effect of pressure anisotropy is found to further expand the flux surfaces outward. Along the magnetic field lines the westward ring current can be peak away from the equator due to an eastward current contribution resulting from pressure anisotropy. As pressure anisotropy increases, the peak westward current can become more singular. The outer boundary flux surface has significant effect on the magnetospheric equilibrium. For the outer flux boundary resembling dayside compressed flux surface due to solar wind pressure, the deformation of the magnetic field can be quite different from that for the outer flux boundary resembling the tail-like surface. 23 refs., 17 figs.

  11. Understanding Thermal Equilibrium through Activities

    ERIC Educational Resources Information Center

    Pathare, Shirish; Huli, Saurabhee; Nachane, Madhura; Ladage, Savita; Pradhan, Hemachandra

    2015-01-01

    Thermal equilibrium is a basic concept in thermodynamics. In India, this concept is generally introduced at the first year of undergraduate education in physics and chemistry. In our earlier studies (Pathare and Pradhan 2011 "Proc. episteme-4 Int. Conf. to Review Research on Science Technology and Mathematics Education" pp 169-72) we…

  12. An investigation of equilibrium concepts

    NASA Technical Reports Server (NTRS)

    Prozan, R. J.

    1982-01-01

    A different approach to modeling of the thermochemistry of rocket engine combustion phenomena is presented. The methodology described is based on the hypothesis of a new variational principle applicable to compressible fluid mechanics. This hypothesis is extended to treat the thermochemical behavior of a reacting (equilibrium) gas in an open system.

  13. 7. DETAIL OF TYPICAL PURGE PANEL THAT ACCOMPANIES ASSEMBLED FAIRING ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    7. DETAIL OF TYPICAL PURGE PANEL THAT ACCOMPANIES ASSEMBLED FAIRING TO LAUNCH PAD - Vandenberg Air Force Base, Space Launch Complex 3, Vehicle Support Building, Napa & Alden Roads, Lompoc, Santa Barbara County, CA

  14. Map accompanies a series of letters regarding modifications to the ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Map accompanies a series of letters regarding modifications to the Aurora shops written during the later portion of 1878. Aurora shop scale 50 - 1' - Chicago, Burlington & Quincy Railroad, Roundhouse & Shops, Broadway & Spring Streets, Aurora, Kane County, IL

  15. Energy flow in non-equilibrium conformal field theory

    NASA Astrophysics Data System (ADS)

    Bernard, Denis; Doyon, Benjamin

    2012-09-01

    We study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact. We prove that these systems converge towards steady states, and give a general description of such non-equilibrium steady states in terms of quantum field theory data. We compute the large deviation function, also called the full counting statistics, of energy transfer through the contact. These are universal and satisfy fluctuation relations. We provide a simple representation of these quantum fluctuations in terms of classical Poisson processes whose intensities are proportional to Boltzmann weights.

  16. Study of equilibrium properties of Cr(III)/polyacrylamide gels by swelling measurement and equilibrium dialysis

    SciTech Connect

    Young, T.S.; Hunt, J.A.; Green, D.W.; Willhite, G.P. )

    1989-08-01

    In observations of the long-term properties of a series of Cr(III)/polyacrylamide (PAAM) gels, the gels either underwent syneresis upon aging or swelled in contact with excess brine. Both syneresis and swelling can substantially change the volume and properties of a gel placed in a formation and therefore influence the effectiveness of a crosslinked-polymer treatment. Efforts were made to develop an understanding of these phenomena and to describe them in terms of the gel's physical and chemical states. A long-term gel's physical and chemical states are characterized by two parameters, effective crosslinking density and chromium density, determined by equilibrium swelling and equilibrium dialysis, respectively. Swelling and syneresis properties were correlated to the effective cross-linking density described in polymer network theory. A model based on Flory and Hermans' swelling equations was developed to calculate the effective crosslinking densities of gels prepared from solution. Attempts were made to relate the swelling and syneresis properties to the compositions of gel systems to allow prediction of long-term stability of a gel based on its composition. An analysis of the amount of chromium that reacted with the PAAM was made by successive equilibrium dialyses of the gel followed by chromium analyses of dialysates by atomic and visible absorptions.

  17. Phonon Mapping in Flowing Equilibrium

    NASA Astrophysics Data System (ADS)

    Ruff, J. P. C.

    2015-03-01

    When a material conducts heat, a modification of the phonon population occurs. The equilibrium Bose-Einstein distribution is perturbed towards flowing-equilibrium, for which the distribution function is not analytically known. Here I argue that the altered phonon population can be efficiently mapped over broad regions of reciprocal space, via diffuse x-ray scattering or time-of-flight neutron scattering, while a thermal gradient is applied across a single crystal sample. When compared to traditional transport measurements, this technique offers a superior, information-rich new perspective on lattice thermal conductivity, wherein the band and momentum dependences of the phonon thermal current are directly resolved. The proposed method is benchmarked using x-ray thermal diffuse scattering measurements of single crystal diamond under transport conditions. CHESS is supported by the NSF & NIH/NIGMS via NSF Award DMR-1332208.

  18. Punctuated equilibrium comes of age

    NASA Astrophysics Data System (ADS)

    Gould, Stephan Jay; Eldredge, Niles

    1993-11-01

    The intense controversies that surrounded the youth of punctuated equilibrium have helped it mature to a useful extension of evolutionary theory. As a complement to phyletic gradualism, its most important implications remain the recognition of stasis as a meaningful and predominant pattern within the history of species, and in the recasting of macroevolution as the differential success of certain species (and their descendants) within clades.

  19. Thermodynamic equilibrium at heterogeneous pressure

    NASA Astrophysics Data System (ADS)

    Vrijmoed, J. C.; Podladchikov, Y. Y.

    2015-07-01

    Recent advances in metamorphic petrology point out the importance of grain-scale pressure variations in high-temperature metamorphic rocks. Pressure derived from chemical zonation using unconventional geobarometry based on equal chemical potentials fits mechanically feasible pressure variations. Here, a thermodynamic equilibrium method is presented that predicts chemical zoning as a result of pressure variations by Gibbs energy minimization. Equilibrium thermodynamic prediction of the chemical zoning in the case of pressure heterogeneity is done by constrained Gibbs minimization using linear programming techniques. In addition to constraining the system composition, a certain proportion of the system is constrained at a specified pressure. Input pressure variations need to be discretized, and each discrete pressure defines an additional constraint for the minimization. The Gibbs minimization method provides identical results to a geobarometry approach based on chemical potentials, thus validating the inferred pressure gradient. The thermodynamic consistency of the calculation is supported by the similar result obtained from two different approaches. In addition, the method can be used for multi-component, multi-phase systems of which several applications are given. A good fit to natural observations in multi-phase, multi-component systems demonstrates the possibility to explain phase assemblages and zoning by spatial pressure variations at equilibrium as an alternative to pressure variation in time due to disequilibrium.

  20. Long-term equilibrium tides

    NASA Astrophysics Data System (ADS)

    Shaffer, John A.; Cerveny, Randall S.

    1998-08-01

    Extreme equilibrium tides, or ``hypertides,'' are computed in a new equilibrium tidal model combining algorithms of a version of the Chapront ELP-2000/82 Lunar Theory with the BER78 Milankovitch astronomical expansions. For the recent past, a high correspondence exists between computed semidiurnal tide levels and a record of coastal flooding demonstrating that astronomical alignment is a potential influence on such flooding. For the Holocene and near future, maximum tides demonstrate cyclic variations with peaks at near 5000 B.P. and 4000 A.P. On the late Quaternary timescale, variations in maximum equilibrium tide level display oscillations with periods of approximately 10,000, 100,000 and 400,000 years, because of precessional shifts in tidal maxima between vernal and autumnal equinoxes. While flooding occurs under the combined effects of tides and storms via ``storm surges,'' the most extensive flooding will occur with the coincidence of storms and the rarer hypertides and is thus primarily influenced by hypertides. Therefore we suggest that astronomical alignment's relationship to coastal flooding is probabilistic rather than deterministic. Data derived from this model are applicable to (1) archaeological and paleoclimatic coastal reconstructions, (2) long-term planning, for example, radioactive waste site selection, (3) sealevel change and paleoestuarine studies or (4) ocean-meteorological interactions.

  1. Conformational stability and self-association equilibrium in biologics.

    PubMed

    Clarkson, Benjamin R; Schön, Arne; Freire, Ernesto

    2016-02-01

    Biologics exist in equilibrium between native, partially denatured, and denatured conformational states. The population of any of these states is dictated by their Gibbs energy and can be altered by changes in physical and solution conditions. Some conformations have a tendency to self-associate and aggregate, an undesirable phenomenon in protein therapeutics. Conformational equilibrium and self-association are linked thermodynamic functions. Given that any associative reaction is concentration dependent, conformational stability studies performed at different protein concentrations can provide early clues to future aggregation problems. This analysis can be applied to the selection of protein variants or the identification of better formulation solutions. In this review, we discuss three different aggregation situations and their manifestation in the observed conformational equilibrium of a protein.

  2. Equilibrium and kinetics in metamorphism

    NASA Astrophysics Data System (ADS)

    Pattison, D. R.

    2012-12-01

    The equilibrium model for metamorphism is founded on the metamorphic facies principle, the repeated association of the same mineral assemblages in rocks of different bulk composition that have been metamorphosed together. Yet, for any metamorphic process to occur, there must be some degree of reaction overstepping (disequilibrium) to initiate reaction. The magnitude and variability of overstepping, and the degree to which it is either a relatively minor wrinkle or a more substantive challenge to the interpretation of metamorphic rocks using the equilibrium model, is an active area of current research. Kinetic barriers to reaction generally diminish with rising temperature due to the Arrhenius relation. In contrast, the rate of build-up of the macroscopic energetic driving force needed to overcome kinetic barriers to reaction, reaction affinity, does not vary uniformly with temperature, instead varying from reaction to reaction. High-entropy reactions that release large quantities of H2O build up reaction affinity more rapidly than low-entropy reactions that release little or no H2O, such that the former are expected to be overstepped less than the latter. Some consequences include: (1) metamorphic reaction intervals may be discrete rather than continuous, initiating at the point that sufficient reaction affinity has built up to overcome kinetic barriers; (2) metamorphic reaction intervals may not correspond in a simple way to reaction boundaries in an equilibrium phase diagram; (3) metamorphic reactions may involve metastable reactions; (4) metamorphic 'cascades' are possible, in which stable and metastable reactions involving the same reactant phases may proceed simultaneously; and (5) fluid generation, and possibly fluid presence in general, may be episodic rather than continuous, corresponding to discrete intervals of reaction. These considerations bear on the interpretation of P-T-t paths from metamorphic mineral assemblages and textures. The success of the

  3. Novel mapping in non-equilibrium stochastic processes

    NASA Astrophysics Data System (ADS)

    Heseltine, James; Kim, Eun-jin

    2016-04-01

    We investigate the time-evolution of a non-equilibrium system in view of the change in information and provide a novel mapping relation which quantifies the change in information far from equilibrium and the proximity of a non-equilibrium state to the attractor. Specifically, we utilize a nonlinear stochastic model where the stochastic noise plays the role of incoherent regulation of the dynamical variable x and analytically compute the rate of change in information (information velocity) from the time-dependent probability distribution function. From this, we quantify the total change in information in terms of information length { L } and the associated action { J }, where { L } represents the distance that the system travels in the fluctuation-based, statistical metric space parameterized by time. As the initial probability density function’s mean position (μ) is decreased from the final equilibrium value {μ }* (the carrying capacity), { L } and { J } increase monotonically with interesting power-law mapping relations. In comparison, as μ is increased from {μ }*,{ L } and { J } increase slowly until they level off to a constant value. This manifests the proximity of the state to the attractor caused by a strong correlation for large μ through large fluctuations. Our proposed mapping relation provides a new way of understanding the progression of the complexity in non-equilibrium system in view of information change and the structure of underlying attractor.

  4. Explicit Integration of Extremely Stiff Reaction Networks: Partial Equilibrium Methods

    SciTech Connect

    Guidry, Mike W; Billings, J. J.; Hix, William Raphael

    2013-01-01

    In two preceding papers [1,2] we have shown that, when reaction networks are well removed from equilibrium, explicit asymptotic and quasi-steady-state approximations can give algebraically stabilized integration schemes that rival standard implicit methods in accuracy and speed for extremely stiff systems. However, we also showed that these explicit methods remain accurate but are no longer competitive in speed as the network approaches equilibrium. In this paper we analyze this failure and show that it is associated with the presence of fast equilibration timescales that neither asymptotic nor quasi-steady-state approximations are able to remove efficiently from the numerical integration. Based on this understanding, we develop a partial equilibrium method to deal effectively with the new partial equilibrium methods, give an integration scheme that plausibly can deal with the stiffest networks, even in the approach to equilibrium, with accuracy and speed competitive with that of implicit methods. Thus we demonstrate that algebraically stabilized explicit methods may offer alternatives to implicit integration of even extremely stiff systems, and that these methods may permit integration of much larger networks than have been feasible previously in a variety of fields.

  5. Temperature of systems out of thermodynamic equilibrium

    NASA Astrophysics Data System (ADS)

    Garden, J.-L.; Richard, J.; Guillou, H.

    2008-07-01

    Two phenomenological approaches are currently used in the study of the vitreous state. One is based on the concept of fictive temperature introduced by Tool [J. Res. Natl. Bur. Stand. 34, 199 (1945)] and recently revisited by Nieuwenhuizen [Phys. Rev. Lett. 80, 5580 (1998)]. The other is based on the thermodynamics of irreversible processes initiated by De Donder at the beginning of the last century [L'Affinité (Gauthier-Villars, Paris, 1927)] and recently used by Möller et al. for a thorough study of the glass transition [J. Chem. Phys. 125, 094505 (2006)]. This latter approach leads to the possibility of describing the glass transition by means of the freezing-in of one or more order parameters connected to the internal structural degrees of freedom involved in the vitrification process. In this paper, the equivalence of the two preceding approaches is demonstrated, not only for glasses but in a very general way for any system undergoing an irreversible transformation. This equivalence allows the definition of an effective temperature for all systems departed from equilibrium generating a positive amount of entropy. In fact, the initial fictive temperature concept of Tool leads to the generalization of the notion of temperature for systems out of thermodynamic equilibrium, for which glasses are just particular cases.

  6. Gyrokinetic Statistical Absolute Equilibrium and Turbulence

    SciTech Connect

    Jian-Zhou Zhu and Gregory W. Hammett

    2011-01-10

    A paradigm based on the absolute equilibrium of Galerkin-truncated inviscid systems to aid in understanding turbulence [T.-D. Lee, "On some statistical properties of hydrodynamical and magnetohydrodynamical fields," Q. Appl. Math. 10, 69 (1952)] is taken to study gyrokinetic plasma turbulence: A finite set of Fourier modes of the collisionless gyrokinetic equations are kept and the statistical equilibria are calculated; possible implications for plasma turbulence in various situations are discussed. For the case of two spatial and one velocity dimension, in the calculation with discretization also of velocity v with N grid points (where N + 1 quantities are conserved, corresponding to an energy invariant and N entropy-related invariants), the negative temperature states, corresponding to the condensation of the generalized energy into the lowest modes, are found. This indicates a generic feature of inverse energy cascade. Comparisons are made with some classical results, such as those of Charney-Hasegawa-Mima in the cold-ion limit. There is a universal shape for statistical equilibrium of gyrokinetics in three spatial and two velocity dimensions with just one conserved quantity. Possible physical relevance to turbulence, such as ITG zonal flows, and to a critical balance hypothesis are also discussed.

  7. Torque equilibrium attitude control for Skylab reentry

    NASA Technical Reports Server (NTRS)

    Glaese, J. R.; Kennel, H. F.

    1979-01-01

    All the available torque equilibrium attitudes (most were useless from the standpoint of lack of electrical power) and the equilibrium seeking method are presented, as well as the actual successful application during the 3 weeks prior to Skylab reentry.

  8. Equilibrium and non-equilibrium thermodynamics of templating reactions for the formation of nanowires

    NASA Astrophysics Data System (ADS)

    Watson, Scott M. D.; Houlton, Andrew; Horrocks, Benjamin R.

    2012-12-01

    The thermodynamics of the templating of materials on one-dimensional templates, such as DNA, is modeled by considering two terms: the surface tension of the material (γ) and a line energy (σ = 2πrTγT) that represents the adhesion of the material to the template (radius rT). We show that as long as the reaction stoichiometry does not exceed a certain limit (\\sqrt{\\frac{3 v}{2 \\pi }}\\lt {r}_{T}\\frac{\\vert {\\gamma }_{T}\\vert }{\\gamma }; v = volume of material per unit length of template) then a sample of smooth, uniform wires is the equilibrium state. If the amount of material exceeds this limit, then the material will comprise a single macroscopic particle at equilibrium. The behavior of the system is similar to a morphological wetting transition and the model can rationalize the available experimental data on the reaction conditions required to form smooth DNA-templated nanowires. Using the framework of linear non-equilibrium thermodynamics, we also show that the model can describe qualitatively the observed evolution of these nanostructures from beads-on-a-string morphologies to smooth nanowires and construct a stochastic differential equation for the process. Numerical simulations and scaling arguments suggest that the same scaling behavior as the Edwards-Wilkinson equation is observed.

  9. Transition from thermal to turbulent equilibrium with a resulting electromagnetic spectrum

    SciTech Connect

    Ziebell, L. F.; Yoon, P. H.; Gaelzer, R.; Pavan, J.

    2014-01-15

    A recent paper [Ziebell et al., Phys. Plasmas 21, 010701 (2014)] discusses a new type of radiation emission process for plasmas in a state of quasi-equilibrium between the particles and enhanced Langmuir turbulence. Such a system may be an example of the so-called “turbulent quasi-equilibrium.” In the present paper, it is shown on the basis of electromagnetic weak turbulence theory that an initial thermal equilibrium state (i.e., only electrostatic fluctuations and Maxwellian particle distributions) transitions toward the turbulent quasi-equilibrium state with enhanced electromagnetic radiation spectrum, thus demonstrating that the turbulent quasi-equilibrium discussed in the above paper correctly describes the weakly turbulent plasma dynamically interacting with electromagnetic fluctuations, while maintaining a dynamical steady-state in the average sense.

  10. Entropy production determination of the ambipolar solution nearest equilibrium

    SciTech Connect

    Catto, P.J.; Myra, J.R.

    1984-10-01

    A general derivation of the steady state entropy production equation is presented for a confined plasma which loses particles and energy via radial transport and, perhaps, end loss. The resulting equation is employed to determine which root or solution is closest to thermodynamic equilibrium when more than one self-consistent or ambipolar solution is possible.

  11. Selective Plasma Exchange for Critically Ill Patients Accompanied With Thrombocytopenia.

    PubMed

    Nakae, Hajime; Fukuda, Hirokazu; Okuyama, Manabu; Igarashi, Toshiko

    2016-08-01

    Selective plasma exchange is a blood purification therapy in which simple plasma exchange is performed using a selective membrane plasma separator (pore size of 0.03 µm). Seven critically ill patients accompanied with thrombocytopenia were treated with selective plasma exchange using fresh frozen plasma. The total bilirubin levels and prothrombin time international normalized ratios decreased significantly after treatment. The total protein, albumin, and fibrinogen levels increased significantly after treatment. Selective plasma exchange may be a useful blood purification therapy for removing causal substances and retaining coagulation factors in patients accompanied with thrombocytopenia. PMID:27523072

  12. Open problems in non-equilibrium physics

    SciTech Connect

    Kusnezov, D.

    1997-09-22

    The report contains viewgraphs on the following: approaches to non-equilibrium statistical mechanics; classical and quantum processes in chaotic environments; classical fields in non-equilibrium situations: real time dynamics at finite temperature; and phase transitions in non-equilibrium conditions.

  13. Equilibrium figures of dwarf planets

    NASA Astrophysics Data System (ADS)

    Rambaux, Nicolas; Chambat, Frederic; Castillo-Rogez, Julie; Baguet, Daniel

    2016-10-01

    Dwarf planets including transneptunian objects (TNO) and Ceres are >500 km large and display a spheroidal shape. These protoplanets are left over from the formation of the solar System about 4.6 billion years ago and their study could improve our knowledge of the early solar system. They could be formed in-situ or migrated to their current positions as a consequence of large-scale solar system dynamical evolution. Quantifying their internal composition would bring constraints on their accretion environment and migration history. That information may be inferred from studying their global shapes from stellar occultations or thermal infrared imaging. Here we model the equilibrium shapes of isolated dwarf planets under the assumption of hydrostatic equilibrium that forms the basis for interpreting shape data in terms of interior structure. Deviations from hydrostaticity can shed light on the thermal and geophysical history of the bodies. The dwarf planets are generally fast rotators spinning in few hours, so their shape modeling requires numerically integration with Clairaut's equations of rotational equilibrium expanded up to third order in a small parameter m, the geodetic parameter, to reach an accuracy better than a few kilometers depending on the spin velocity and mean density. We also show that the difference between a 500-km radius homogeneous model described by a MacLaurin ellipsoid and a stratified model assuming silicate and ice layers can reach several kilometers in the long and short axes, which could be measurable. This type of modeling will be instrumental in assessing hydrostaticity and thus detecting large non-hydrostatic contributions in the observed shapes.

  14. Princeton spectral equilibrium code: PSEC

    SciTech Connect

    Ling, K.M.; Jardin, S.C.

    1985-05-15

    A fast computer code has been developed to calculate free-boundary solutions to the plasma equilibrium equation that are consistent with the currents in external coils and conductors. The free-boundary formulation is based on the minimization of a mean-square error epsilon-c while the fixed-boundary solution is based on a variational principle and spectral representation of the coordinates x(psi, theta) and z(psi, theta). Specific calculations using the Columbia University Torus II, the Poloidal Divertor Experiment (PDX), and the Tokamak Fusion Test Reactor (TFTR) geometries are performed.

  15. Princeton spectral equilibrium code: PSEC

    SciTech Connect

    Ling, K.M.; Jardin, S.C.

    1984-03-01

    A fast computer code has been developed to calculate free-boundary solutions to the plasma equilibrium equation that are consistent with the currents in external coils and conductors. The free-boundary formulation is based on the minimization of a mean-square error epsilon while the fixed-boundary solution is based on a variational principle and spectral representation of the coordinates x(psi,theta) and z(psi,theta). Specific calculations using the Columbia University Torus II, the Poloidal Divertor Experiment (PDX), and the Tokamak Fusion Test Reactor (TFTR) geometries are performed.

  16. Dynamic Protonation Equilibrium of Solvated Acetic Acid

    SciTech Connect

    Gu, Wei; Frigato, Tomaso; Straatsma, TP; Helms, Volkhard H.

    2007-04-13

    For the first time, the dynamic protonation equilibrium between an amino acid side chain analogue and bulk water as well as the diffusion properties of the excess proton were successfully reproduced through unbiased computer simulations. During a 50 ns Q-HOP MD simulation, two different regimes of proton transfer were observed. Extended phases of frequent proton swapping between acetic acid and nearby water were separated by phases where the proton freely diffuses in the simulation box until it is captured again by acetic acid. The pKa of acetic acid was calculated around 3.0 based on the relative population of protonated and deprotonated states and the diffusion coefficient of excess proton was computed from the average mean squared displacement in the simulation. Both calculated values agree well with the experimental measurements.

  17. Equilibrium properties of chemically reacting gases

    NASA Technical Reports Server (NTRS)

    1976-01-01

    The equilibrium energy, enthalpy, entropy, specific heat at constant volume and constant pressure, and the equation of state of the gas are all derived for chemically reacting gas mixtures in terms of the compressibility, the mol fractions, the thermodynamic properties of the pure gas components, and the change in zero point energy due to reaction. Results are illustrated for a simple diatomic dissociation reaction and nitrogen is used as an example. Next, a gas mixture resulting from combined diatomic dissociation and atomic ionization reactions is treated and, again, nitrogen is used as an example. A short discussion is given of the additional complexities involved when precise solutions for high-temperature air are desired, including effects caused by NO produced in shuffle reactions and by other trace species formed from CO2, H2O and Ar found in normal air.

  18. Entropy production determination of the ambipolar solution nearest equilibrium. Revision

    SciTech Connect

    Catto, P.J.; Myra, J.R.

    1985-05-01

    A general derivation of the steady state entropy production equation is presented for a confined plasma which loses particles and energy via radial transport and, perhaps, end loss. The resulting equation is employed to determine which root or solution at each pressure surface is closest to local thermodynamic equilibrium when more than one self-consistent or ambipolar solution is possible. The solution closest to local thermodynamic equilibrium is presumed to be the one with the smallest total collisional entropy production rate. This solution makes the distribution functions as close to local Maxwellians as possible.

  19. Hypertrophic pachymeningitis accompanying neuromyelitis optica spectrum disorder: A case report.

    PubMed

    Kon, Tomoya; Nishijima, Haruo; Haga, Rie; Funamizu, Yukihisa; Ueno, Tatsuya; Arai, Akira; Suzuki, Chieko; Nunomura, Jin-ichi; Baba, Masayuki; Takahashi, Toshiyuki; Tomiyama, Masahiko

    2015-10-15

    We report a case of idiopathic cerebral hypertrophic pachymeningitis accompanying neuromyelitis optica spectrum disorder. No other identifiable cause of pachymeningitis was detected. Corticosteroid therapy was effective for both diseases. Hypertrophic pachymeningitis is closely related to autoimmune inflammatory disease of the central nervous system. This case supports the hypothesis that hypertrophic pachymeningitis can be a rare comorbidity of neuromyelitis optica spectrum disorder.

  20. Bias in Examination Test Banks that Accompany Cost Accounting Texts.

    ERIC Educational Resources Information Center

    Clute, Ronald C.; McGrail, George R.

    1989-01-01

    Eight text banks that accompany cost accounting textbooks were evaluated for the presence of bias in the distribution of correct responses. All but one were found to have considerable bias, and three of eight were found to have significant choice bias. (SK)

  1. 9 CFR 93.314 - Horses, certification, and accompanying equipment.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 9 Animals and Animal Products 1 2013-01-01 2013-01-01 false Horses, certification, and... PRODUCTS; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.314 Horses, certification, and accompanying equipment. (a) Horses offered for importation from any part of the world...

  2. 9 CFR 93.314 - Horses, certification, and accompanying equipment.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 9 Animals and Animal Products 1 2014-01-01 2014-01-01 false Horses, certification, and... PRODUCTS; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.314 Horses, certification, and accompanying equipment. (a) Horses offered for importation from any part of the world...

  3. 9 CFR 93.314 - Horses, certification, and accompanying equipment.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 9 Animals and Animal Products 1 2011-01-01 2011-01-01 false Horses, certification, and... PRODUCTS; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.314 Horses, certification, and accompanying equipment. (a) Horses offered for importation from any part of the world...

  4. 9 CFR 93.314 - Horses, certification, and accompanying equipment.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 9 Animals and Animal Products 1 2012-01-01 2012-01-01 false Horses, certification, and... PRODUCTS; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.314 Horses, certification, and accompanying equipment. (a) Horses offered for importation from any part of the world...

  5. 9 CFR 93.208 - Articles accompanying poultry.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 9 Animals and Animal Products 1 2010-01-01 2010-01-01 false Articles accompanying poultry. 93.208... AGRICULTURE EXPORTATION AND IMPORTATION OF ANIMALS (INCLUDING POULTRY) AND ANIMAL PRODUCTS IMPORTATION OF CERTAIN ANIMALS, BIRDS, FISH, AND POULTRY, AND CERTAIN ANIMAL, BIRD, AND POULTRY PRODUCTS;...

  6. 9 CFR 93.208 - Articles accompanying poultry.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 9 Animals and Animal Products 1 2012-01-01 2012-01-01 false Articles accompanying poultry. 93.208... AGRICULTURE EXPORTATION AND IMPORTATION OF ANIMALS (INCLUDING POULTRY) AND ANIMAL PRODUCTS IMPORTATION OF CERTAIN ANIMALS, BIRDS, FISH, AND POULTRY, AND CERTAIN ANIMAL, BIRD, AND POULTRY PRODUCTS;...

  7. 9 CFR 93.208 - Articles accompanying poultry.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 9 Animals and Animal Products 1 2011-01-01 2011-01-01 false Articles accompanying poultry. 93.208... AGRICULTURE EXPORTATION AND IMPORTATION OF ANIMALS (INCLUDING POULTRY) AND ANIMAL PRODUCTS IMPORTATION OF CERTAIN ANIMALS, BIRDS, FISH, AND POULTRY, AND CERTAIN ANIMAL, BIRD, AND POULTRY PRODUCTS;...

  8. 9 CFR 93.208 - Articles accompanying poultry.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 9 Animals and Animal Products 1 2014-01-01 2014-01-01 false Articles accompanying poultry. 93.208... AGRICULTURE EXPORTATION AND IMPORTATION OF ANIMALS (INCLUDING POULTRY) AND ANIMAL PRODUCTS IMPORTATION OF CERTAIN ANIMALS, BIRDS, FISH, AND POULTRY, AND CERTAIN ANIMAL, BIRD, AND POULTRY PRODUCTS;...

  9. 9 CFR 93.208 - Articles accompanying poultry.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 9 Animals and Animal Products 1 2013-01-01 2013-01-01 false Articles accompanying poultry. 93.208... AGRICULTURE EXPORTATION AND IMPORTATION OF ANIMALS (INCLUDING POULTRY) AND ANIMAL PRODUCTS IMPORTATION OF CERTAIN ANIMALS, BIRDS, FISH, AND POULTRY, AND CERTAIN ANIMAL, BIRD, AND POULTRY PRODUCTS;...

  10. Finance of California Community Colleges. Workbook to Accompany the Videotape.

    ERIC Educational Resources Information Center

    Association of California Community Coll. Administrators.

    Designed to accompany the videotape, "Finance of California Community Colleges," this workbook contains information, worksheets, and forms designed to help viewers assimilate the videotape's presentations on the history and future of California community college finance, and on income and expenditures in community college budgets. First, a summary…

  11. 29 CFR 575.5 - Supporting data to accompany application.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 29 Labor 3 2013-07-01 2013-07-01 false Supporting data to accompany application. 575.5 Section 575.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAIVER OF CHILD LABOR PROVISIONS FOR AGRICULTURAL EMPLOYMENT OF 10 AND 11 YEAR OLD MINORS IN...

  12. 29 CFR 575.5 - Supporting data to accompany application.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 29 Labor 3 2014-07-01 2014-07-01 false Supporting data to accompany application. 575.5 Section 575.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAIVER OF CHILD LABOR PROVISIONS FOR AGRICULTURAL EMPLOYMENT OF 10 AND 11 YEAR OLD MINORS IN...

  13. 29 CFR 575.5 - Supporting data to accompany application.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 29 Labor 3 2011-07-01 2011-07-01 false Supporting data to accompany application. 575.5 Section 575.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAIVER OF CHILD LABOR PROVISIONS FOR AGRICULTURAL EMPLOYMENT OF 10 AND 11 YEAR OLD MINORS IN...

  14. 29 CFR 575.5 - Supporting data to accompany application.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 29 Labor 3 2010-07-01 2010-07-01 false Supporting data to accompany application. 575.5 Section 575.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAIVER OF CHILD LABOR PROVISIONS FOR AGRICULTURAL EMPLOYMENT OF 10 AND 11 YEAR OLD MINORS IN...

  15. 29 CFR 575.5 - Supporting data to accompany application.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 29 Labor 3 2012-07-01 2012-07-01 false Supporting data to accompany application. 575.5 Section 575.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAIVER OF CHILD LABOR PROVISIONS FOR AGRICULTURAL EMPLOYMENT OF 10 AND 11 YEAR OLD MINORS IN...

  16. Automotive Mechanics: Handbook to Accompany VESL Vocabulary Cards.

    ERIC Educational Resources Information Center

    Shay, Gail; Lenhart, Debra

    This manual is one of four self-contained components of a larger handbook designed to assist secondary and postsecondary instructors and support staff in meeting the needs of limited-English-proficiency (LEP) students in vocational training programs. Together with an accompanying set of vocational English as a second language (VESL) vocabulary…

  17. 9 CFR 93.314 - Horses, certification, and accompanying equipment.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 9 Animals and Animal Products 1 2010-01-01 2010-01-01 false Horses, certification, and... PRODUCTS; REQUIREMENTS FOR MEANS OF CONVEYANCE AND SHIPPING CONTAINERS Horses § 93.314 Horses, certification, and accompanying equipment. (a) Horses offered for importation from any part of the world...

  18. A case of lichen amyloidosus accompanied by vesicles and dyschromia.

    PubMed

    Cho, T-H; Lee, M-H

    2008-05-01

    Lichen amyloidosus (LA) is a chronic pruritic skin disorder characterized by the deposition of amyloid in the papillary dermis. The usual features are multiple, discrete hyperkeratotic papules, which may coalesce into plaques that typically occur on the legs, especially the shins. We report a case of LA accompanied by vesicles and dyschromia.

  19. Equilibrium Studies of Designed Metalloproteins.

    PubMed

    Gibney, B R

    2016-01-01

    Complete thermodynamic descriptions of the interactions of cofactors with proteins via equilibrium studies are challenging, but are essential to the evaluation of designed metalloproteins. While decades of studies on protein-protein interaction thermodynamics provide a strong underpinning to the successful computational design of novel protein folds and de novo proteins with enzymatic activity, the corresponding paucity of data on metal-protein interaction thermodynamics limits the success of computational metalloprotein design efforts. By evaluating the thermodynamics of metal-protein interactions via equilibrium binding studies, protein unfolding free energy determinations, proton competition equilibria, and electrochemistry, a more robust basis for the computational design of metalloproteins may be provided. Our laboratory has shown that such studies provide detailed insight into the assembly and stability of designed metalloproteins, allow for parsing apart the free energy contributions of metal-ligand interactions from those of porphyrin-protein interactions in hemeproteins, and even reveal their mechanisms of proton-coupled electron transfer. Here, we highlight studies that reveal the complex interplay between the various equilibria that underlie metalloprotein assembly and stability and the utility of making these detailed measurements. PMID:27586343

  20. Non-equilibrium phase transitions

    SciTech Connect

    Mottola, E.; Cooper, F.M.; Bishop, A.R.; Habib, S.; Kluger, Y.; Jensen, N.G.

    1998-12-31

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Non-equilibrium phase transitions play a central role in a very broad range of scientific areas, ranging from nuclear, particle, and astrophysics to condensed matter physics and the material and biological sciences. The aim of this project was to explore the path to a deeper and more fundamental understanding of the common physical principles underlying the complex real time dynamics of phase transitions. The main emphasis was on the development of general theoretical tools to deal with non-equilibrium processes, and of numerical methods robust enough to capture the time-evolving structures that occur in actual experimental situations. Specific applications to Laboratory multidivisional efforts in relativistic heavy-ion physics (transition to a new phase of nuclear matter consisting of a quark-gluon plasma) and layered high-temperature superconductors (critical currents and flux flow at the National High Magnetic Field Laboratory) were undertaken.

  1. Are the Concepts of Dynamic Equilibrium and the Thermodynamic Criteria for Spontaneity, Nonspontaneity, and Equilibrium Compatible?

    ERIC Educational Resources Information Center

    Silverberg, Lee J.; Raff, Lionel M.

    2015-01-01

    Thermodynamic spontaneity-equilibrium criteria require that in a single-reaction system, reactions in either the forward or reverse direction at equilibrium be nonspontaneous. Conversely, the concept of dynamic equilibrium holds that forward and reverse reactions both occur at equal rates at equilibrium to the extent allowed by kinetic…

  2. Size-frequency distribution of crater populations in equilibrium on the Moon

    NASA Astrophysics Data System (ADS)

    Xiao, Zhiyong; Werner, Stephanie C.

    2015-12-01

    Overprinting of craters by subsequent impacts and topographic degradation complicates crater statistics, especially for old surfaces and small-diameter crater populations. A crater population is regarded as in equilibrium at a particular crater size when smaller craters are being produced at the same rate at which they are being destroyed. Evaluating the equilibrium state of crater populations is challenging, and empirical equilibrium densities are frequently inferred. By performing careful crater counts and cross comparisons on several lunar surfaces, we study the size-frequency distributions (SFD) for the crater populations, which have portions in equilibrium. The results are one of the few observational constraints on the SFD of crater populations in equilibrium, showing that referring to empirical equilibrium densities is not safe for evaluating the equilibrium states of crater populations. Equilibrium densities are not positively correlated with the ages of crater populations, and some populations in equilibrium have crater densities less than those previously believed to represent equilibrium conditions. Besides the SFD of the production population, different crater removal rates at different diameters also affect the SFD of crater populations in equilibrium. The equilibrium onset diameter (Deq) of a crater population can be translated to model ages because older populations have larger Deq, and those for same-aged surfaces are comparable. We show that the crater populations studied here are in equilibrium at much smaller diameters than those predicted for same-aged surfaces by crater degradation models, thus indicating lower crater degradation rates on the Moon, and/or younger ages of the counting areas.

  3. Mean gas opacity for circumstellar environments and equilibrium temperature degeneracy

    NASA Astrophysics Data System (ADS)

    Malygin, M. G.; Kuiper, R.; Klahr, H.; Dullemond, C. P.; Henning, Th.

    2014-08-01

    Context. In a molecular cloud dust opacity typically dominates over gas opacity, yet in the vicinities of forming stars dust is depleted, and gas is the sole provider of opacity. In the optically thin circumstellar environments the radiation temperature cannot be assumed to be equal to the gas temperature, hence the two-temperature Planck means are necessary to calculate the radiative equilibrium. Aims: By using the two-temperature mean opacity one does obtain the proper equilibrium gas temperature in a circumstellar environment, which is in a chemical equilibrium. A careful consideration of a radiative transfer problem reveals that the equilibrium temperature solution can be degenerate in an optically thin gaseous environment. Methods: We compute mean gas opacities based on the publicly available code DFSYNTHE by Kurucz and Castelli. We performed the calculations assuming local thermodynamic equilibrium and an ideal gas equation of state. The values were derived by direct integration of the high-resolution opacity spectrum. Results: We produced two sets of gas opacity tables: Rosseland means and two-temperature Planck means. For three metallicities [Me/H] = 0.0, ± 0.3 we covered the parameter range 3.48 ≤ log Trad [K] ≤ 4.48 in radiation temperature, 2.8 ≤ log Tgas [K] ≤ 6.0 in gas temperature, and -10 ≤ log P [dyn cm-2] ≤ 6 in gas pressure. We show that in the optically thin circumstellar environment for a given stellar radiation field and local gas density there are several equilibrium gas temperatures possible. Conclusions: We conclude that, in general, equilibrium gas temperature cannot be determined without treating the temperature evolution. The opacity tables are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/568/A91 as well as via http://www.mpia.de/~malygin

  4. Detection of Non-Equilibrium Fluctuations in Active Gels

    NASA Astrophysics Data System (ADS)

    Bacanu, Alexandru; Broedersz, Chase; Gladrow, Jannes; Mackintosh, Fred; Schmidt, Christoph; Fakhri, Nikta

    Active force generation at the molecular scale in cells can result in stochastic non-equilibrium dynamics on mesoscpopic scales. Molecular motors such as myosin can drive steady-state stress fluctuations in cytoskeletal networks. Here, we present a non-invasive technique to probe non-equilibrium fluctuations in an active gel using single-walled carbon nanotubes (SWNTs). SWNTs are semiflexible polymers with intrinsic fluorescence in the near infrared. Both thermal and active motor-induced forces in the network induce transverse fluctuations of SWNTs. We demonstrate that active driven shape fluctuations of the SWNTs exhibit dynamics that reflect the non-equilibrium activity, in particular the emergence of correlations between the bending modes. We discuss the observation of breaking of detailed balance in this configurational space of the SWNT probes. Supported by National Defense Science and Engineering Graduate Student Fellowship (NDSEG).

  5. Equilibrium iron isotope fractionation at core-mantle boundary conditions.

    PubMed

    Polyakov, Veniamin B

    2009-02-13

    The equilibrium iron isotope fractionation between lower mantle minerals and metallic iron at core-mantle boundary conditions can be evaluated from the high-pressure 57Fe partial vibrational density of states determined by synchrotron inelastic nuclear resonant x-ray scattering spectroscopy using a diamond anvil. Ferropericlase [(Mg,Fe)O] and (Fe,Mg)SiO3- post-perovskite are enriched in heavy iron isotopes relative to metallic iron at ultrahigh pressures, as opposed to the equilibrium iron isotope fractionation between these compounds at low pressure. The enrichment of Earth and Moon basalts in heavy iron isotopes relative to those from Mars and asteroid Vesta can be explained by the equilibrium iron isotope fractionation during the segregation of Earth's core and the assumption that Earth was already differentiated before the Moon-forming "giant impact." PMID:19213913

  6. Microwave spectrum and equilibrium structure of o-xylene

    NASA Astrophysics Data System (ADS)

    Vogt, Natalja; Demaison, Jean; Geiger, Werner; Rudolph, Heinz Dieter

    2013-06-01

    Ground state rotational constants were determined for 14 isotopologues of o-xylene. These rotational constants have been corrected with the rovibrational constants calculated from a quantum chemical force field. It was found that the derived semiexperimental equilibrium rotational constants of the deuterated isotopologues are not fully compatible with those of the non-deuterated ones. To mitigate the consequences of this incompatibility, the semiexperimental equilibrium rotational constants of the non-deuterated isotopologues have been supplemented by structural parameters, in particular those for hydrogen atoms, from high level ab initio calculations. The combined data have been used in a weighted least-squares fit to determine an accurate equilibrium structure. It was shown, at least in the present case, that the empirical structures are not sufficiently accurate and are, therefore, hardly appropriate for large molecules with many hydrogen atoms.

  7. Neutral and charged matter in equilibrium with black holes

    NASA Astrophysics Data System (ADS)

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

    2011-10-01

    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 pr=wρ (for neutral matter the results of our previous work are reproduced), (2) neutral and charged matter with pr˜ρm, m>1, and (3) the possible presence of a “vacuum fluid” (the cosmological constant or, more generally, anything that satisfies the equality T00=T11 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.

  8. Spectral Quasi-Equilibrium Manifold for Chemical Kinetics.

    PubMed

    Kooshkbaghi, Mahdi; Frouzakis, Christos E; Boulouchos, Konstantinos; Karlin, Iliya V

    2016-05-26

    The Spectral Quasi-Equilibrium Manifold (SQEM) method is a model reduction technique for chemical kinetics based on entropy maximization under constraints built by the slowest eigenvectors at equilibrium. The method is revisited here and discussed and validated through the Michaelis-Menten kinetic scheme, and the quality of the reduction is related to the temporal evolution and the gap between eigenvalues. SQEM is then applied to detailed reaction mechanisms for the homogeneous combustion of hydrogen, syngas, and methane mixtures with air in adiabatic constant pressure reactors. The system states computed using SQEM are compared with those obtained by direct integration of the detailed mechanism, and good agreement between the reduced and the detailed descriptions is demonstrated. The SQEM reduced model of hydrogen/air combustion is also compared with another similar technique, the Rate-Controlled Constrained-Equilibrium (RCCE). For the same number of representative variables, SQEM is found to provide a more accurate description.

  9. No smile like another: adult age differences in identifying emotions that accompany smiles

    PubMed Central

    Riediger, Michaela; Studtmann, Markus; Westphal, Andrea; Rauers, Antje; Weber, Hannelore

    2014-01-01

    People smile in various emotional contexts, for example, when they are amused or angry or simply being polite. We investigated whether younger and older adults differ in how well they are able to identify the emotional experiences accompanying smile expressions, and whether the age of the smiling person plays a role in this respect. With this aim, we produced 80 video episodes of three types of smile expressions: positive-affect smiles had been spontaneously displayed by target persons as they were watching amusing film clips and cartoons. Negative-affect smiles had been displayed spontaneously by target persons during an interaction in which they were being unfairly accused. Affectively neutral smiles were posed upon request. Differences in the accompanying emotional experiences were validated by target persons' self-reports. These smile videos served as experimental stimuli in two studies with younger and older adult participants. In Study 1, older participants were less likely to attribute positive emotions to smiles, and more likely to assume that a smile was posed. Furthermore, younger participants were more accurate than older adults at identifying emotional experiences accompanying smiles. In Study 2, both younger and older participants attributed positive emotions more frequently to smiles shown by older as compared to younger target persons, but older participants did so less frequently than younger participants. Again, younger participants were more accurate than older participants in identifying emotional experiences accompanying smiles, but this effect was attenuated for older target persons. Older participants could better identify the emotional state accompanying smiles shown by older than by younger target persons. Taken together, these findings indicate that there is an age-related decline in the ability to decipher the emotional meaning of smiles presented without context, which, however, is attenuated when the smiling person is also an older adult

  10. No smile like another: adult age differences in identifying emotions that accompany smiles.

    PubMed

    Riediger, Michaela; Studtmann, Markus; Westphal, Andrea; Rauers, Antje; Weber, Hannelore

    2014-01-01

    People smile in various emotional contexts, for example, when they are amused or angry or simply being polite. We investigated whether younger and older adults differ in how well they are able to identify the emotional experiences accompanying smile expressions, and whether the age of the smiling person plays a role in this respect. With this aim, we produced 80 video episodes of three types of smile expressions: positive-affect smiles had been spontaneously displayed by target persons as they were watching amusing film clips and cartoons. Negative-affect smiles had been displayed spontaneously by target persons during an interaction in which they were being unfairly accused. Affectively neutral smiles were posed upon request. Differences in the accompanying emotional experiences were validated by target persons' self-reports. These smile videos served as experimental stimuli in two studies with younger and older adult participants. In Study 1, older participants were less likely to attribute positive emotions to smiles, and more likely to assume that a smile was posed. Furthermore, younger participants were more accurate than older adults at identifying emotional experiences accompanying smiles. In Study 2, both younger and older participants attributed positive emotions more frequently to smiles shown by older as compared to younger target persons, but older participants did so less frequently than younger participants. Again, younger participants were more accurate than older participants in identifying emotional experiences accompanying smiles, but this effect was attenuated for older target persons. Older participants could better identify the emotional state accompanying smiles shown by older than by younger target persons. Taken together, these findings indicate that there is an age-related decline in the ability to decipher the emotional meaning of smiles presented without context, which, however, is attenuated when the smiling person is also an older adult.

  11. Adaptive Equilibrium Regulation: A Balancing Act in Two Timescales

    PubMed Central

    Boker, Steven M.

    2015-01-01

    An equilibrium involves a balancing of forces. Just as one maintains upright posture in standing or walking, many self-regulatory and interpersonal behaviors can be framed as a balancing act between an ever changing environment and within-person processes. The emerging balance between person and environment, the equilibria, are dynamic and adaptive in response to development and learning. A distinction is made between equilibrium achieved solely due to a short timescale balancing of forces and a longer timescale preferred equilibrium which we define as a state towards which the system slowly adapts. Together, these are developed into a framework that this article calls Adaptive Equilibrium Regulation (ÆR), which separates a regulatory process into two timescales: a faster regulation that automatically balances forces and a slower timescale adaptation process that reconfigures the fast regulation so as to move the system towards its preferred equilibrium when an environmental force persists over the longer timescale. This way of thinking leads to novel models for the interplay between multiple timescales of behavior, learning, and development. PMID:27066197

  12. Dynamics and Geometry of Equilibrium Laboratory Channels Well Above Threshold

    NASA Astrophysics Data System (ADS)

    Salter, G.; Jerolmack, D. J.

    2013-12-01

    The mechanisms governing the equilibrium channel geometry of alluvial rivers which transport sediment at well above the threshold of motion remain poorly understood. In nature, bed-load dominated gravel rivers are organized such that the channel-forming Shields stress is just at the threshold of motion on the banks. Most equilibrium channels created in laboratory experiments conform to this threshold geometry. However, sandy rivers in nature typically exhibit a Shields stress well above critical, and transport grains in suspension; this condition has not been replicated in the laboratory. The equilibrium geometry of these channels allow for sediment transport on the banks, leading to the stable channel paradox: bank stability seems incompatible with sediment transport. There must be a mechanism for delivering sediment back to the banks to counteract erosion. It is unclear whether bed-load and suspended-load rivers represent two unique stable equilibrium configurations, or whether there exists a continuum of possible geometries ranging from threshold to many times above threshold. Here we present laboratory experiments that produce a single-thread channel that transports grains at a Shields stress well above critical, using low-density acrylic sediment driven by a turbulent flow. Water and sediment are recirculated, and experiments are run at several different water discharge values to explore the transition from bed-load to suspension-dominated channels. Channel cross-section topographic scans and overhead images are used to quantify channel geometry and dynamics, and ensure that experiments reach a statistical steady state. Although statistical fluctuations are apparent, definite equilibrium channel geometries arise for each discharge. We relate channel geometry to dominant transport conditions using measured sediment flux and Shields stress values associated with steady-state dynamics, and characterize the nature of the transition from bed load to suspended load

  13. Phenomenon of Life: Between Equilibrium and Non-Linearity

    NASA Astrophysics Data System (ADS)

    Galimov, E. M.

    2004-12-01

    A model of ordering applicable to biological evolution is presented. It is shown that a steady state (more precisely approaching to a steady state) system of irreversible processes, under conditions of disproportionation of entropy, produces a lower-entropy product, that is, ordering. The ordering is defined as restricting of degrees of freedom: freedom of motion, interactions etc. The model differs from previous ones in that it relates the ordering to processes running not far from equilibrium, described in the linear field of non-equilibrium thermodynamics. It is shown that a system, which includes adenosine triphosphate (ATP) to adenosine diphosphate (ADP) conversion meets the demands of the physical model: it provides energy maintaining steady state conditions, and hydrolysis of ATP proceeding with consumption of water can be tightly conjugated with the most important reactions of synthesis of organic polymers (peptides, nucleotide chains etc.), which proceed with release of water. For these and other reasons ATP seems to be a key molecule of prebiotic evolution. It is argued that the elementary chemical reaction proceeding under control of an enzyme is not necessarily far from equilibrium. The experimental evidence supporting this idea, is presented. It is based on isotope data. Carbon isotope distribution in biochemical systems reveals regularity, which is inherent to steady state systems of chemical reactions, proceeding not far from equilibrium. In living organisms this feature appears at the statistical level, as many completely irreversible and non-linear processes occur in organisms. However not-far-from-equilibrium reactions are inherent to biochemical systems as a matter of principle. They are reconcilable with biochemical behavior. Extant organisms are highly evolved entities which, however, show in their basis the same features, as the simplest chemical systems must have had been involved in the origin of life. Some consequences following from the

  14. Equilibrium I: Principles. Independent Learning Project for Advanced Chemistry (ILPAC). Unit P2.

    ERIC Educational Resources Information Center

    Inner London Education Authority (England).

    This unit on the principles of equilibrium is one of 10 first year units produced by the Independent Learning Project for Advanced Chemistry (ILPAC). The unit consists of two levels. After a treatment of non-mathematical aspects in level one (the idea of a reversible reaction, characteristics of an equilibrium state, the Le Chatelier's principle),…

  15. Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

    SciTech Connect

    Bresme, F.; Armstrong, J.

    2014-01-07

    We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation.

  16. Hierarchical condensation near phase equilibrium

    NASA Astrophysics Data System (ADS)

    Olemskoi, A. I.; Yushchenko, O. V.; Borisyuk, V. N.; Zhilenko, T. I.; Kosminska, Yu. O.; Perekrestov, V. I.

    2012-06-01

    A novel mechanism of new phase formation is studied both experimentally and theoretically in the example of quasi-equilibrium stationary condensation in an ion-plasma sputterer. Copper condensates are obtained to demonstrate that a specific network structure is formed as a result of self-assembly in the course of deposition. The fractal pattern related is inherent in the phenomena of diffusion limited aggregation. Condensate nuclei are shown to form statistical ensemble of hierarchically subordinated objects distributed in ultrametric space. The Langevin equation and the Fokker-Planck equation related are found to describe stationary distribution of thermodynamic potential variations at condensation. Time dependence of the formation probability of branching structures is found to clarify the experimental situation.

  17. Neoclassical equilibrium in gyrokinetic simulations

    SciTech Connect

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

    2009-06-15

    This paper presents a set of model collision operators, which reproduce the neoclassical equilibrium and comply with the constraints of a full-f global gyrokinetic code. The assessment of these operators is based on an entropy variational principle, which allows one to perform a fast calculation of the neoclassical diffusivity and poloidal velocity. It is shown that the force balance equation is recovered at lowest order in the expansion parameter, the normalized gyroradius, hence allowing one to calculate correctly the radial electric field. Also, the conventional neoclassical transport and the poloidal velocity are reproduced in the plateau and banana regimes. The advantages and drawbacks of the various model operators are discussed in view of the requirements for neoclassical and turbulent transport.

  18. Equilibrium structure of ferrofluid aggregates

    SciTech Connect

    Yoon, Mina; Tomanek, David

    2010-01-01

    We study the equilibrium structure of large but finite aggregates of magnetic dipoles, representing a colloidal suspension of magnetite particles in a ferrofluid. With increasing system size, the structural motif evolves from chains and rings to multi-chain and multi-ring assemblies. Very large systems form single- and multi-wall coils, tubes and scrolls. These structural changes result from a competition between various energy terms, which can be approximated analytically within a continuum model. We also study the effect of external parameters such as magnetic field on the relative stability of these structures. Our results may give insight into experimental data obtained during solidification of ferrofluid aggregates at temperatures where thermal fluctuations become negligible in comparison to inter-particle interactions. These data may also help to experimentally control the aggregation of magnetic particles.

  19. String fluid in local equilibrium

    NASA Astrophysics Data System (ADS)

    Schubring, Daniel; Vanchurin, Vitaly

    2014-10-01

    We study the solutions of string fluid equations under the assumption of a local equilibrium which was previously obtained in the context of the kinetic theory. We show that the fluid can be foliated into noninteracting submanifolds whose equations of motion are exactly that of the wiggly strings considered previously by Vilenkin and Carter. In a special case of negligible statistical variance in either the left- or the right-moving directions of microscopic strings, the submanifolds are described by the action of a null-current-carrying chiral string. When both variances vanish the submanifolds are described by the Nambu-Goto action and the string fluid reduces to the string dust introduced by Stachel.

  20. Equilibrium Potentials of Membrane Electrodes

    PubMed Central

    Wang, Jui H.; Copeland, Eva

    1973-01-01

    A simple thermodynamic theory of the equilibrium potentials of membrane electrodes is formulated and applied to the glass electrode for measurement of pH. The new formulation assumes the selective adsorption or binding of specific ions on the surface of the membrane which may or may not be permeable to the ion, and includes the conventional derivation based on reversible ion transport across membranes as a special case. To test the theory, a platinum wire was coated with a mixture of stearic acid and methyl-tri-n-octyl-ammonium stearate. When this coated electrode was immersed in aqueous phosphate solution, its potential was found to be a linear function of pH from pH 2 to 12 with a slope equal to the theoretical value of 59.0 mV per pH unit at 24°. PMID:4516194

  1. Equilibrium calculations of firework mixtures

    SciTech Connect

    Hobbs, M.L.; Tanaka, Katsumi; Iida, Mitsuaki; Matsunaga, Takehiro

    1994-12-31

    Thermochemical equilibrium calculations have been used to calculate detonation conditions for typical firework components including three report charges, two display charges, and black powder which is used as a fuse or launch charge. Calculations were performed with a modified version of the TIGER code which allows calculations with 900 gaseous and 600 condensed product species at high pressure. The detonation calculations presented in this paper are thought to be the first report on the theoretical study of firework detonation. Measured velocities for two report charges are available and compare favorably to predicted detonation velocities. However, the measured velocities may not be true detonation velocities. Fast deflagration rather than an ideal detonation occurs when reactants contain significant amounts of slow reacting constituents such as aluminum or titanium. Despite such uncertainties in reacting pyrotechnics, the detonation calculations do show the complex nature of condensed phase formation at elevated pressures and give an upper bound for measured velocities.

  2. Relation between mechanical dynamic processes and the accompanying electric fields

    NASA Astrophysics Data System (ADS)

    Bivin, Yu. K.

    2015-06-01

    The dependence of the electric field in the plane of motion of a nylon string on the string velocity is experimentally studied. The shape and number of the charges that accompany the motion of solid bodies, which have various geometric parameters, in air up to transonic velocities are determined. The formation and shape of electric charges of different signs in an initially neutral dielectric rod are investigated during the motion of a deformation pulse of the same sign along the rod.

  3. Adult-Onset Acquired Partial Lipodystrophy Accompanied by Rheumatoid Arthritis

    PubMed Central

    Muto, Yusuke; Fujimura, Taku; Kakizaki, Aya; Tsuchiyama, Kenichiro; Kusakari, Yoshiyuki; Aiba, Setsuya

    2015-01-01

    Lipodystrophy is a group of metabolic disorders, possibly caused by autoimmune disease. In this report, we describe a case of adult-onset acquired partial lipodystrophy accompanied by rheumatoid arthritis without a family history. Interestingly, immunohistochemical staining revealed dense infiltration of IL-27-producing cells as well as MMP-7-and MMP-28-expressing cells, both of which have been reported to facilitate the development of autoimmune disease. Our present case might suggest possible mechanisms for acquired partial lipodystrophy. PMID:26034476

  4. A Progression of Static Equilibrium Laboratory Exercises

    NASA Astrophysics Data System (ADS)

    Kutzner, Mickey; Kutzner, Andrew

    2013-10-01

    Although simple architectural structures like bridges, catwalks, cantilevers, and Stonehenge have been integral in human societies for millennia, as have levers and other simple tools, modern students of introductory physics continue to grapple with Newton's conditions for static equilibrium. As formulated in typical introductory physics textbooks, these two conditions appear as ΣF=0(1) and Στ=0,(2) where each torque τ is defined as the cross product between the lever arm vector r and the corresponding applied force F, τ =r×F,(3) having magnitude, τ =Frsinθ.(4) The angle θ here is between the two vectors F and r. In Eq. (1), upward (downward) forces are considered positive (negative). In Eq. (2), counterclockwise (clockwise) torques are considered positive (negative). Equation (1) holds that the vector sum of the external forces acting on an object must be zero to prevent linear accelerations; Eq. (2) states that the vector sum of torques due to external forces about any axis must be zero to prevent angular accelerations. In our view these conditions can be problematic for students because a) the equations contain the unfamiliar summation notation Σ, b) students are uncertain of the role of torques in causing rotations, and c) it is not clear why the sum of torques is zero regardless of the choice of axis. Gianino5 describes an experiment using MBL and a force sensor to convey the meaning of torque as applied to a rigid-body lever system without exploring quantitative aspects of the conditions for static equilibrium.

  5. Accompaniment needs of nursing students related to the dying patient.

    PubMed

    Van Rooyen, D; Laing, R; Kotzé, W J

    2005-11-01

    Nurse educators are responsible for accompanying students towards becoming capable, competent professional nurses who are a credit to themselves, their patients, colleagues and profession. Student nurses need, therefore, to be taught to render comprehensive nursing care to patients in all stages of their lives, including when they are dying. Being confronted with human suffering and death is challenging and traumatic. Those exposed to such events on a daily basis need to have a solid foundation of self preservation to see past the pain of suffering and to bring light and hope to those in need. A young student nurse will only experience positive growth and development in these circumstances if she is also cared for and guided with understanding. The researcher utilized a qualitative, explorative, descriptive and contextual design based on the phenomenological approach to enquiry. The following question was asked at the beginning of each unstructured phenomenological interview: "How was if for you to care for a dying or deceased patient?" The central theme identified that student nurses experience turmoil in their different relationships in their accompaniment of the dying patient. Guidelines based on the central theme and sub-themes that emerged from raw data, as well as literature, are offered as strategies to promote/enhance optimal accompaniment of student nurses caring for the dying patient.

  6. Real-time implementation of an interactive jazz accompaniment system

    NASA Astrophysics Data System (ADS)

    Deshpande, Nikhil

    Modern computational algorithms and digital signal processing (DSP) are able to combine with human performers without forced or predetermined structure in order to create dynamic and real-time accompaniment systems. With modern computing power and intelligent algorithm layout and design, it is possible to achieve more detailed auditory analysis of live music. Using this information, computer code can follow and predict how a human's musical performance evolves, and use this to react in a musical manner. This project builds a real-time accompaniment system to perform together with live musicians, with a focus on live jazz performance and improvisation. The system utilizes a new polyphonic pitch detector and embeds it in an Ableton Live system - combined with Max for Live - to perform elements of audio analysis, generation, and triggering. The system also relies on tension curves and information rate calculations from the Creative Artificially Intuitive and Reasoning Agent (CAIRA) system to help understand and predict human improvisation. These metrics are vital to the core system and allow for extrapolated audio analysis. The system is able to react dynamically to a human performer, and can successfully accompany the human as an entire rhythm section.

  7. A case of Madelung's disease accompanied by Klinefelter's syndrome

    PubMed Central

    Ozderya, Aysenur; Aydin Tezcan, Kadriye; Ozturk, Feyza Yener; Altuntas, Yuksel

    2015-01-01

    Summary Madelung's disease is a rare fat metabolism disorder characterised by benign multiple symmetric, encapsulated lipomatosis. The exact cause of the disease is unknown; it may be associated with chronic alcoholism and mutations in mitochondrial DNA (A8344G), but there have been cases without these factors reported in the literature. A 29-year-old man with a 6-year history of diabetes mellitus was admitted to our hospital for poorly regulated diabetes and decreased libido. He was not an alcohol consumer. His family history was unremarkable. Physical examination revealed that he had a eunuchoid body shape. There was a symmetric excess fat accumulation in his submandibular, deltoid, nuchal, suprapubic and inguinal areas. He was diagnosed with Madelung's disease, and imaging studies supported the diagnosis. Hormonal evaluation revealed a hypergonadotropic hypogonadism. Karyotype analysis revealed a 47,XXY mutation. Genetic research showed no mitochondrial DNA mutation. Metabolic disorders, such as diabetes mellitus, hyperlipidaemia, hyperuricaemia and liver disease, endocrine gland diseases, such as hypothyroidism, and neurological diseases, such as polyneuropathy and cognitive disorders, may accompany Madelung's disease. The present study represents the first reported case of Madelung's disease accompanied by Klinefelter's syndrome. Learning points Madelung's disease is a rare fat metabolism disorder characterised by benign multiple symmetric and encapsulated lipid accumulation.The exact cause of the disease is unknown.Metabolic disorders, such as diabetes mellitus, hyperlipidaemia, hyperuricaemia and liver disease, endocrine gland diseases, such as hypothyroidism, and neurological diseases, such as polyneuropathy and cognitive disorders, may accompany Madelung's disease. PMID:25945255

  8. Strange attractors with various equilibrium types

    NASA Astrophysics Data System (ADS)

    Sprott, J. C.

    2015-07-01

    Of the eight types of hyperbolic equilibrium points in three-dimensional flows, one is overwhelmingly dominant in dissipative chaotic systems. This paper shows examples of chaotic systems for each of the eight types as well as one without any equilibrium and two that are nonhyperbolic. The systems are a generalized form of the Nosé-Hoover oscillator with a single equilibrium point. Six of the eleven cases have hidden attractors, and six of them exhibit multistability for the chosen parameters.

  9. Is it possible to deduce the ground state OH density from relative optical emission intensities of the OH(A 2Σ+-X 2Πi) transition in atmospheric pressure non-equilibrium plasmas?—An analysis of self-absorption

    NASA Astrophysics Data System (ADS)

    Du, Yanjun; Peng, Zhimin; Ding, Yanjun; Sadeghi, Nader; Bruggeman, Peter J.

    2016-08-01

    The measurement of absolute densities of reactive species and radicals such as OH is of growing interest for many plasma applications. In this paper, we extend the use of a self-absorption model for atomic emission spectroscopy to molecular emission spectroscopy. The proposed analysis of self-absorbed molecular emission spectra is a simple and inexpensive method to determine OH(X) densities and rotational temperatures compared to laser induced fluorescence. We compare the recorded absolute OH density in a non-equilibrium diffuse atmospheric-pressure RF glow discharge by this method with broadband UV absorption considering a number of rotational lines with J‧  ⩽  6.5, the detection limit of the line integrated OH(X) density with this method is of the order of 2  ×  1019 m‑2. The accuracy of the density is sensitive to the rotational temperature of the OH(A) state and the non-equilibrium rotational population distribution.

  10. Is it possible to deduce the ground state OH density from relative optical emission intensities of the OH(A 2Σ+-X 2Πi) transition in atmospheric pressure non-equilibrium plasmas?—An analysis of self-absorption

    NASA Astrophysics Data System (ADS)

    Du, Yanjun; Peng, Zhimin; Ding, Yanjun; Sadeghi, Nader; Bruggeman, Peter J.

    2016-08-01

    The measurement of absolute densities of reactive species and radicals such as OH is of growing interest for many plasma applications. In this paper, we extend the use of a self-absorption model for atomic emission spectroscopy to molecular emission spectroscopy. The proposed analysis of self-absorbed molecular emission spectra is a simple and inexpensive method to determine OH(X) densities and rotational temperatures compared to laser induced fluorescence. We compare the recorded absolute OH density in a non-equilibrium diffuse atmospheric-pressure RF glow discharge by this method with broadband UV absorption considering a number of rotational lines with J‧  ⩽  6.5, the detection limit of the line integrated OH(X) density with this method is of the order of 2  ×  1019 m-2. The accuracy of the density is sensitive to the rotational temperature of the OH(A) state and the non-equilibrium rotational population distribution.

  11. Collisional Ionization Equilibrium for Optically Thin Plasmas

    NASA Technical Reports Server (NTRS)

    Bryans, P.; Mitthumsiri, W.; Savin, D. W.; Badnell, N. R.; Gorczyca, T. W.; Laming, J. M.

    2006-01-01

    Reliably interpreting spectra from electron-ionized cosmic plasmas requires accurate ionization balance calculations for the plasma in question. However, much of the atomic data needed for these calculations have not been generated using modern theoretical methods and their reliability are often highly suspect. We have utilized state-of-the-art calculations of dielectronic recombination (DR) rate coefficients for the hydrogenic through Na-like ions of all elements from He to Zn. We have also utilized state-of-the-art radiative recombination (RR) rate coefficient calculations for the bare through Na-like ions of all elements from H to Zn. Using our data and the recommended electron impact ionization data of Mazzotta et al. (1998), we have calculated improved collisional ionization equilibrium calculations. We compare our calculated fractional ionic abundances using these data with those presented by Mazzotta et al. (1998) for all elements from H to Ni, and with the fractional abundances derived from the modern DR and RR calculations of Gu (2003a,b, 2004) for Mg, Si, S, Ar, Ca, Fe, and Ni.

  12. Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

    PubMed

    Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

    2016-03-01

    Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems. PMID:27078486

  13. Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

    PubMed

    Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

    2016-03-01

    Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

  14. Determining Equilibrium Position For Acoustical Levitation

    NASA Technical Reports Server (NTRS)

    Barmatz, M. B.; Aveni, G.; Putterman, S.; Rudnick, J.

    1989-01-01

    Equilibrium position and orientation of acoustically-levitated weightless object determined by calibration technique on Earth. From calibration data, possible to calculate equilibrium position and orientation in presence of Earth gravitation. Sample not levitated acoustically during calibration. Technique relies on Boltzmann-Ehrenfest adiabatic-invariance principle. One converts resonant-frequency-shift data into data on normalized acoustical potential energy. Minimum of energy occurs at equilibrium point. From gradients of acoustical potential energy, one calculates acoustical restoring force or torque on objects as function of deviation from equilibrium position or orientation.

  15. Equilibrium sampling by reweighting nonequilibrium simulation trajectories

    NASA Astrophysics Data System (ADS)

    Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

    2016-03-01

    Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

  16. Equilibrium coexistence of three amphiboles

    USGS Publications Warehouse

    Robinson, P.; Jaffe, H.W.; Klein, C.; Ross, M.

    1969-01-01

    Electron probe and wet chemical analyses of amphibole pairs from the sillimanite zone of central Massachusetts and adjacent New Hampshire indicated that for a particular metamorphic grade there should be a restricted composition range in which three amphiboles can coexist stably. An unequivocal example of such an equilibrium three amphibole rock has been found in the sillimanite-orthoclase zone. It contains a colorless primitive clinoamphibole, space group P21/m, optically and chemically like cummingtonite with blue-green hornblende exsolution lamellae on (100) and (-101) of the host; blue-green hornblende, space group C2/m, with primitive cummingtonite exsolution lamellae on (100) and (-101) of the host; and pale pinkish tan anthophyllite, space group Pnma, that is free of visible exsolution lamellae but is a submicroscopic intergrowth of two orthorhombic amphiboles. Mutual contacts and coarse, oriented intergrowths of two and three host amphiboles indicate the three grew as an equilibrium assemblage prior to exsolution. Electron probe analyses at mutual three-amphibole contacts showed little variation in the composition of each amphibole. Analyses believed to represent most closely the primary amphibole compositions gave atomic proportions on the basis of 23 oxygens per formula unit as follows: for primitive cummingtonite (Na0.02Ca0.21- Mn0.06Fe2+2.28Mg4.12Al0.28) (Al0.17Si7.83), for hornblende (Na0.35Ca1.56Mn0.02Fe1.71Mg2.85Al0.92) (Al1.37Si6.63), and for anthophyllite (Na0.10Ca0.06Mn0.06Fe2.25Mg4.11Al0.47) (Al0.47Si7.53). The reflections violating C-symmetry, on X-ray single crystal photographs of the primitive cummingtonite, are weak and diffuse, and suggest a partial inversion from a C-centered to a primitive clinoamphibole. Single crystal photographs of the anthophyllite show split reflections indicating it is an intergrowth of about 80% anthophyllite and about 20% gedrite which differ in their b crystallographic dimensions. Split reflections are

  17. Ion effects on the lac repressor--operator equilibrium.

    PubMed

    Barkley, M D; Lewis, P A; Sullivan, G E

    1981-06-23

    The effects of ions on the interaction of lac repressor protein and operator DNA have been studied by the membrane filter technique. The equilibrium association constant was determined as a function of monovalent and divalent cation concentrations, anions, and pH. The binding of repressor and operator is extremely sensitive to the ionic environment. The dependence of the observed equilibrium constant on salt concentration is analyzed according to the binding theory of Record et al. [Record, M. T., Jr., Lohman, T. M., & deHaseth, P. L. (1976) J. Mol. Biol. 107, 145]. The number of ionic interactions in repressor--operator complex is deduced from the slopes of the linear log-log plots. About 11 ionic interactions are formed between repressor and DNA phosphates at pH 7.4 and about 9 ionic interactions at pH 8.0, in reasonable agreement with previous estimates. A favorable nonelectrostatic binding free energy of about 9-12 kcal/mol is estimated from the extrapolated equilibrium constants at the 1 M standard state. The values are in good accord with recent results for the salt-independent binding of repressor core and operator DNA. The effects of pH on the repressor--operator interaction are small, and probably result from titration of functional groups in the DNA-binding site of the protein. For monovalent salts, the equilibrium constant is slightly dependent on cation type and highly dependent on anion type. At constant salt concentration, the equilibrium constant decreases about 10000-fold in the order CH3CO2- greater than or equal to F- greater than Cl- greater than Br- greater than NO3- greater than SCN- greater than I-. The wide range of accessible equilibrium constants provides a useful tool for in vitro studies of the repressor--operator interaction.

  18. Approach to equilibrium in accelerated global oceanic models

    SciTech Connect

    Danabasoglu, G.; McWilliams, J.C.; Large, W.G.

    1996-05-01

    The approach to equilibrium of a coarse-resolution, seasonally forced, global oceanic general circulation model is investigated, considering the effects of a widely used acceleration technique that distorts the dynamics by using unequal time steps in the governing equations. A measure of the equilibration time for any solution property is defined as the time it takes to go 90% of the way from its present value to its equilibrium value. This measure becomes approximately time invariant only after sufficiently long integration. It indicates that the total kinetic energy and most mass transport rates attain equilibrium within about 90 and 40 calendar years, respectively. The upper-ocean potential temperature and salinity equilibrium times are about 480 and 380 calender years, following 150- and 20-year initial adjustments, respectively. In the abyssal ocean, potential temperature and salinity equilibration take about 4500 and 3900 calender years, respectively. These longer equilibration times are due to the slow diffusion of tracers both along and across the isopycnal surfaces in stably stratified regions, and these times vary with the associated diffusivities. An analysis of synchronous (i.e., not accelerated) integrations shows that there is a complex interplay between convective, advective, and diffusive timescales. Because of the distortion by acceleration of the seasonal cycle, the solutions display some significant adjustments upon switching to synchronous integration. However, the proper seasonal cycle is recovered within five years. Provided that a sufficient equilibrium state has been achieved with acceleration, the model must be integrated synchronously for only about 15 years thereafter to closely approach synchronous equilibrium. 16 refs., 11 figs., 1 tab.

  19. RINGED ACCRETION DISKS: EQUILIBRIUM CONFIGURATIONS

    SciTech Connect

    Pugliese, D.; Stuchlík, Z. E-mail: zdenek.stuchlik@physics.cz

    2015-12-15

    We investigate a model of a ringed accretion disk, made up by several rings rotating around a supermassive Kerr black hole attractor. Each toroid of the ringed disk is governed by the general relativity hydrodynamic Boyer condition of equilibrium configurations of rotating perfect fluids. Properties of the tori can then be determined by an appropriately defined effective potential reflecting the background Kerr geometry and the centrifugal effects. The ringed disks could be created in various regimes during the evolution of matter configurations around supermassive black holes. Therefore, both corotating and counterrotating rings have to be considered as being a constituent of the ringed disk. We provide constraints on the model parameters for the existence and stability of various ringed configurations and discuss occurrence of accretion onto the Kerr black hole and possible launching of jets from the ringed disk. We demonstrate that various ringed disks can be characterized by a maximum number of rings. We present also a perturbation analysis based on evolution of the oscillating components of the ringed disk. The dynamics of the unstable phases of the ringed disk evolution seems to be promising in relation to high-energy phenomena demonstrated in active galactic nuclei.

  20. The need for energy equilibrium.

    PubMed

    Flouris, A D; Klentrou, P

    2005-06-01

    Human bioenergetics has been extensively assessed by means of field proxies (ie, cardiorespiratory fitness field tests) during the last two decades. A systematic review of the germane literature, however, suggests considerable controversy as to whether the present tests lead to valid measurements of energy expenditure/utilisation. The present paper suggests that current modalities of field testing being used as predictive models for bioenergetics may suffer from methodological limitations, stemming primarily from inappropriate design. A major weakness in the theoretical basis of proxies is that, although based on field measurements, it seeks to predict laboratory bioenergetics which, in turn, are used to provide information on field performance. Hence, it seems reasonable that the number of transformations increases the potential for error and may have significant impact on the prediction of bioenergetics. Recent studies asserted the importance of achieving 'energy equilibrium' between the reference standard and each proxy. The suggested approach involves designing proxies that closely simulate each laboratory protocol used as reference standard. The theoretical bases of previous and contemporary approaches are discussed in an attempt to increase the validity of current proxy assessments.

  1. Equilibrium Kinetic Network of the Villin Headpiece in Implicit Solvent

    PubMed Central

    Du, Weina; Bolhuis, Peter G.

    2015-01-01

    We applied the single-replica multiple-state transition-interface sampling method to elucidate the equilibrium kinetic network of the 35-residue-fragment (HP-35) villin headpiece in implicit water at room temperature. Starting from the native Protein Data Bank structure, nine (meta)stable states of the system were identified, from which the kinetic network was built by sampling pathways between these states. Application of transition path theory allowed analysis of the (un)folding mechanism. The resulting (un)folding rates agree well with experiments. This work demonstrates that high (un)folding barriers can now be studied. PMID:25606685

  2. Predicted torque equilibrium attitude utilization for Space Station attitude control

    NASA Technical Reports Server (NTRS)

    Kumar, Renjith R.; Heck, Michael L.; Robertson, Brent P.

    1990-01-01

    An approximate knowledge of the torque equilibrium attitude (TEA) is shown to improve the performance of a control moment gyroscope (CMG) momentum management/attitude control law for Space Station Freedom. The linearized equations of motion are used in conjunction with a state transformation to obtain a control law which uses full state feedback and the predicted TEA to minimize both attitude excursions and CMG peak and secular momentum. The TEA can be computationally determined either by observing the steady state attitude of a 'controlled' spacecraft using arbitrary initial attitude, or by simulating a fixed attitude spacecraft flying in desired orbit subject to realistic environmental disturbance models.

  3. Graphical representation for thermal equilibrium when transition temperatures are present

    NASA Astrophysics Data System (ADS)

    Rojas, Roberto

    2016-01-01

    We propose the use of graphics in order to get a quick insight of the thermal equilibrium of two bodies, when a transition temperature is present in the interval between both initial temperatures. We have found two convenient variables in order to represent the mathematical condition for the partial or complete transition of each component. In mixing hot water and cold ice, the proposed graphical representation exhibits straight lines separating four regions corresponding to different equilibrium states, going from one containing just ice up to the other containing just water, and two states in between with increased ice or increased water. This graphical representation helps to avoid typical student errors in learning elementary physics.

  4. Non-equilibrium Flows of Reacting Air Components in Nozzles

    NASA Astrophysics Data System (ADS)

    Bazilevich, S. S.; Sinitsyn, K. A.; Nagnibeda, E. A.

    2008-12-01

    The paper presents the results of the investigation of non-equilibrium flows of reacting air mixtures in nozzles. State-to-state approach based on the solution of the equations for vibrational level populations of molecules and atomic concentrations coupled to the gas dynamics equations is used. For the 5-component air mixture (N2, O2, NO, N, O) non-equilibrium distributions and gasdynamical parameters are calculated for different conditions in a nozzle throat. The influence of various kinetic processes on distributions and gas dynamics parameters is studied. The paper presents the comparison of the results with ones obtained for binary mixtures of molecules and atoms and various models of elementary processes.

  5. Is Equilibrium Floc Size a Function of Concentration?

    NASA Astrophysics Data System (ADS)

    Tran, D. A.; Strom, K.

    2014-12-01

    Flocculation is the process in which cohesive sediments amalgamate to form larger aggregates or flocs. The two factors that strongly influence the flocculation of mud are the turbulent shear rate and the suspended sediment concentration. Increases in turbulent shear rate are known to decrease the time to equilibrium and limit floc size. Increases in concentration are typically thought to decrease the time to equilibrium and increase the final equilibrium floc size. In this laboratory study, the effect of concentration on the growth rate and equilibrium size of flocs is systematically investigated. A camera system and image processing program were used to observe and analyze the evolution of flocs created by of a mixture of 80% kaolinite and 20% montmorillonite clay at six different concentrations (25, 50, 100, 200, 300 and 400 mg/L). Each mixture was first sonicated for 15 minutes before being introduced to a tank of tap water being mixed at an turbulent shear rate of G = 58 s-1. Flocs were then allowed to grow for two hours. During the following hour, a much higher shear rate of G = 1200 s-1 was applied to break the flocs. The shear rate was then reduced back to and maintained at G = 58 s-1 for another six hours. Running the experiments in this way allowed for the observation of floc growth from two different initial particle states at each concentration, resulting in a total of 12 floc growth experiments. The primary conclusions from this set of experiments are: (1) higher suspended sediment concentration is correlated with a higher rate of floc growth, and (2) at equilibrium, the average floc size stabilizes at ≈ 100 µm independent of the initial particle state or the suspended sediment concentration. Therefor, for the sediment mixture tested, the results imply that the effect of concentration on flocculation was restricted to the floc growth rate. This is contrary to what would be predicted using typical mud settling velocity equations.

  6. Atrophic rhinitis caused by Cedecea davisae with accompanying mucocele.

    PubMed

    Bayır, Ömer; Yıldırım, Gökçe Aksoy; Saylam, Güleser; Yüksel, Elvan; Özdek, Ali; Korkmaz, Mehmet Hakan

    2015-01-01

    Atrophic rhinitis is a chronic inflammatory disease characterized by progressive atrophy of nasal mucosa. Cedecea davisae, a rare pathogen, is a new member of Enterobacteriaceae family. In this article, we report a patient with atrophic rhinitis whose culture test revealed Cedecea davisae. The patient was operated due to accompanying posterior ethmoid mucocele. Levofloxacin and nasal irrigation were administered for two months. Significant improvement was observed in patient's complaints and nasal signs at postoperative sixth month. In conclusion, Cedecea davisae has been thought to cause atrophic rhinitis and mucocele in this patient. Patient recovered with simple treatment. These bacteria should be kept in mind as a causative agent for atrophic rhinitis.

  7. En coup de sabre accompanied by pachydermoperiostosis: a case report.

    PubMed

    Ozdemir, M; Yildirim, S; Mevlitoğlu, I

    2007-01-01

    Scleroderma en coup de sabre, a variant of localized scleroderma is a disorder characterized by fibrosis of connective tissue. We report a 21-year-old female with scleroderma en coup de sabre accompanied by pachydermoperiostosis. She was born to consanguineous parents and her older sister also had pachydermoperiostosis characterized by clubbing of the digits, enlargement of distal parts of the extremities. The two disorders were diagnosed by clinical examination, histological and x-ray findings. In contrast to scleroderma, pachydermoperiostosis is a hypertrophic process characterized by periosteal proliferation of the tubuler bones and hypertrophic skin changes. We discuss this interesting coexistence and review the literature.

  8. Mucocele Accompanied by a Traumatic Neuroma: A Case Report

    PubMed Central

    Jaafari Ashkavandi, Z; Dehghani Nazhvani, A; Hamzavi, M

    2013-01-01

    Mucocele and traumatic neuroma are two lesions related to the traumatic events; however there is only one reported case in which these two entities were perceived simultaneously. The current study reported a 21-year-old man who complained of painless recurrent swelling, accompanied by paresthesia on his left lower labial mucosa. He had a previous history of similar lesion and had been treated with surgery and cauterization last year. The primary clinical impression was a recurrent mucocele. Microscopic surveys displayed a traumatic neuroma in the vicinity of a mucocele which seems to be arising from the previous surgical treatment. PMID:24724117

  9. Double-Layered Lateral Meniscus Accompanied by Meniscocapsular Separation.

    PubMed

    Fukuda, Aki; Nishimura, Akinobu; Nakazora, Shigeto; Kato, Ko; Sudo, Akihiro

    2015-01-01

    We report an extremely rare case of double-layered lateral meniscus accompanied by meniscocapsular separation. The upper accessory meniscus was connected with the posterior horn and middle segment of the lower normal meniscus and was more mobile than the lower normal meniscus. A meniscocapsular separation was evident at the overlapping middle segment. Clinical symptoms were significantly improved by the resection of the upper accessory meniscus and the repair of the meniscocapsular separation. Careful arthroscopic analysis of other associated pathologies together with this rare abnormality was needed to achieve clinical improvement.

  10. Zeroth Law, Entropy, Equilibrium, and All That

    ERIC Educational Resources Information Center

    Canagaratna, Sebastian G.

    2008-01-01

    The place of the zeroth law in the teaching of thermodynamics is examined in the context of the recent discussion by Gislason and Craig of some problems involving the establishment of thermal equilibrium. The concept of thermal equilibrium is introduced through the zeroth law. The relation between the zeroth law and the second law in the…

  11. Far-from-equilibrium superconductor in fluctuational regime

    NASA Astrophysics Data System (ADS)

    Petković, A.; Chtchelkatchev, N. M.; Vinokur, V. M.

    2011-08-01

    We derive Ginzburg-Landau-type action for a two-dimensional disordered superconductor under far-from-equilibrium conditions in a fluctuational regime. Then, utilizing it, we calculate fluctuation-induced density of states and Maki-Thomson- and Aslamazov-Larkin-type contributions to the in-plane electrical conductivity. We apply our approach to a thin superconducting film sandwiched between a gate and a substrate, which have different temperatures and different electrochemical potentials.

  12. Local Equilibrium in Inhomogeneous Stochastic Models of Heat Transport

    NASA Astrophysics Data System (ADS)

    Nándori, Péter

    2016-07-01

    We extend the duality of Kipnis et al. (J Stat Phys 27:65-74, 1982) to inhomogeneous lattice gas systems where either the components have different degrees of freedom or the rate of interaction depends on the spatial location. Then the dual process is applied to prove local equilibrium in the hydrodynamic limit for some inhomogeneous high dimensional systems and in the nonequilibrium steady state for one dimensional systems with arbitrary inhomogeneity.

  13. Implementing an Equilibrium Law Teaching Sequence for Secondary School Students to Learn Chemical Equilibrium

    ERIC Educational Resources Information Center

    Ghirardi, Marco; Marchetti, Fabio; Pettinari, Claudio; Regis, Alberto; Roletto, Ezio

    2015-01-01

    A didactic sequence is proposed for the teaching of chemical equilibrium law. In this approach, we have avoided the kinetic derivation and the thermodynamic justification of the equilibrium constant. The equilibrium constant expression is established empirically by a trial-and-error approach. Additionally, students learn to use the criterion of…

  14. A general equilibrium analysis of partial-equilibrium welfare measures: The case of climate change

    SciTech Connect

    Kokoski, M.F.; Smith, V.K. )

    1987-06-01

    This paper uses computable general equilibrium models to demonstrate that partial-equilibrium welfare measures can offer reasonable approximations of the true welfare changes for large exogenous changes. With consistency in the size and direction of the indirect price effects associated with large shocks, single sector partial-equilibrium measures will exhibit small errors. Otherwise the errors can be substantial and difficult to sign.

  15. A critical appraisal of Markov state models

    NASA Astrophysics Data System (ADS)

    Schütte, Ch.; Sarich, M.

    2015-09-01

    Markov State Modelling as a concept for a coarse grained description of the essential kinetics of a molecular system in equilibrium has gained a lot of attention recently. The last 10 years have seen an ever increasing publication activity on how to construct Markov State Models (MSMs) for very different molecular systems ranging from peptides to proteins, from RNA to DNA, and via molecular sensors to molecular aggregation. Simultaneously the accompanying theory behind MSM building and approximation quality has been developed well beyond the concepts and ideas used in practical applications. This article reviews the main theoretical results, provides links to crucial new developments, outlines the full power of MSM building today, and discusses the essential limitations still to overcome.

  16. GEOMETRIC PROGRAMMING, CHEMICAL EQUILIBRIUM, AND THE ANTI-ENTROPY FUNCTION*

    PubMed Central

    Duffin, R. J.; Zener, C.

    1969-01-01

    The culmination of this paper is the following duality principle of thermodynamics: maximum S = minimum S*. (1) The left side of relation (1) is the classical characterization of equilibrium. It says to maximize the entropy function S with respect to extensive variables which are subject to certain constraints. The right side of (1) is a new characterization of equilibrium and concerns minimization of an anti-entropy function S* with respect to intensive variables. Relation (1) is applied to the chemical equilibrium of a mixture of gases at constant temperature and volume. Then (1) specializes to minimum F = maximum F*, (2) where F is the Helmholtz function for free energy and F* is an anti-Helmholtz function. The right-side of (2) is an unconstrained maximization problem and gives a simplified practical procedure for calculating equilibrium concentrations. We also give a direct proof of (2) by the duality theorem of geometric programming. The duality theorem of geometric programming states that minimum cost = maximum anti-cost. (30) PMID:16591769

  17. [Hemorrhoidal disease accompanied by anal prolapsus and its treatment methods].

    PubMed

    Dzhavalov, É A; Khalilova, L F

    2014-01-01

    The objective of this research is to evaluate specifications of the surgery, its post-operative period and complications in patients with traditional hemorrhoidectomy which is a procedure performed by using a linear stapler along with a circular resection of prolapsed mucosal and sub-mucosal layers of lower rectal ampulla with the utilization of Longo technique. The study was conducted with the participation of 398 patients with the hemorrhoidal disease accompanied by anal prolapsus of which 338 (84%) were composed of males and 65 (16%) of females. Out of 398 patients, 308 (77%) underwent stapler hemorrohidectomy using linear stapler, 74 (19%) patients had conventional hemorrhoidectomy with the utilization of electric coagulation and 16 (4%) of them received circular hemorroidopexy using Longo technique. According to the data obtained during this research linear stapler use in the treatment of hemorroidal desease, accompanied by anal prolapses is an effective and technically simple solution to the problem. This method is implemented quickly, allows to cover greater part of abnormally changed cavernous tissue and conduct persist lifting of anal canal mucosal layer. It is also a safe method without any disease relapses.

  18. [Hemorrhoidal disease accompanied by anal prolapsus and its treatment methods].

    PubMed

    Dzhavalov, É A; Khalilova, L F

    2014-01-01

    The objective of this research is to evaluate specifications of the surgery, its post-operative period and complications in patients with traditional hemorrhoidectomy which is a procedure performed by using a linear stapler along with a circular resection of prolapsed mucosal and sub-mucosal layers of lower rectal ampulla with the utilization of Longo technique. The study was conducted with the participation of 398 patients with the hemorrhoidal disease accompanied by anal prolapsus of which 338 (84%) were composed of males and 65 (16%) of females. Out of 398 patients, 308 (77%) underwent stapler hemorrohidectomy using linear stapler, 74 (19%) patients had conventional hemorrhoidectomy with the utilization of electric coagulation and 16 (4%) of them received circular hemorroidopexy using Longo technique. According to the data obtained during this research linear stapler use in the treatment of hemorroidal desease, accompanied by anal prolapses is an effective and technically simple solution to the problem. This method is implemented quickly, allows to cover greater part of abnormally changed cavernous tissue and conduct persist lifting of anal canal mucosal layer. It is also a safe method without any disease relapses. PMID:24781070

  19. Behavior of Water Jet Accompanied with Air Suction

    NASA Astrophysics Data System (ADS)

    Kawakami, Hironobu; Ishido, Tsutomu; Ihara, Akio

    In order to atomize a liquid, the authors have investigated the behavior of air-water jets. In a series of experiments, we have discovered a strange phenomenon that the water jet accompanied with air suction from the free surface has made a periodic radial splash of water drop. The purpose of the present paper is to clear out the origin of this phenomenon and the behavior of water jet accompanied with air suction. The behavior of water jet has been photographed by a digital camera aided with a flashlight and high-speed video camera. Those experiments enable us to find the origin of a periodic radial splash due to a formation of single air bubble at the flow separation region inside the nozzle and due to explosive expansion of the bubble after injected in the free space. In order to analyze the radial splash of water, we have conducted the equation of spherical liquid membrane. The numerical results obtained have been compared with the experimental results and good agreement has been obtained in radial expansion velocity.

  20. Bell's palsy: symptoms preceding and accompanying the facial paresis.

    PubMed

    De Seta, Daniele; Mancini, Patrizia; Minni, Antonio; Prosperini, Luca; De Seta, Elio; Attanasio, Giuseppe; Covelli, Edoardo; De Carlo, Andrea; Filipo, Roberto

    2014-01-01

    This individual prospective cohort study aims to report and analyze the symptoms preceding and accompanying the facial paresis in Bell's palsy (BP). Two hundred sixty-nine patients affected by BP with a maximum delay of 48 hours from the onset were enrolled in the study. The evolution of the facial paresis expressed as House-Brackmann grade in the first 10 days and its correlation with symptoms were analyzed. At the onset, 136 patients presented postauricular pain, 114 were affected by dry eye, and 94 reported dysgeusia. Dry mouth was present in 54 patients (19.7%), facial pain, hyperlacrimation, aural fullness, and hyperacusis represented a smaller percentage of the reported symptoms. After 10 days, 39.9% of the group had a severe paresis while 10.2% reached a complete recovery. Dry mouth at the onset was correlated with severe grade of palsy and was prognostic for poor recovery in the early period. These outcomes lead to the deduction that the nervus intermedius plays an important role in the presentation of the BP and it might be responsible for most of the accompanying symptomatology of the paresis. Our findings could be of important interest to early address a BP patient to further examinations and subsequent therapy.

  1. BOOK REVIEW: Relativistic Figures of Equilibrium

    NASA Astrophysics Data System (ADS)

    Mars, M.

    2009-08-01

    qualitatively different behaviours. The presentation of the main ideas behind this method is very clear and accessible even to the non-expert. The book then is devoted to presenting both qualitative and quantitative results for a number of models with different equations of state. The case treated more in depth is the constant density case, but results for polytropic equations of state as well as a degenerate ideal gas of neutrons and strange quark matter are also presented. The emphasis is put on the exploration of the parameter space for a fixed equation of state. This is done by studying the various limiting cases involved, namely the non-rotating limit, the Newtonian limit, the mass-shedding limit, the infinite central pressure limit, the transition from one rotating body to several bodies, the black hole limit and the disc limit. The emerging picture in the constant density case is a division of the parameter space into an infinite number of classes, all connected through the Maclaurin spheroids and approaching the limiting case of a Maclaurin disc of dust, which in turn is the Newtonian limit of the relativistic disc of dust. Although the phase space of solutions differs for other equations of state, the main feature of having classes of solutions remains. Despite the inherent complexity and variety of possible behaviours, the authors manage to describe the results in a very lucid manner, and the resulting picture emerges very clearly. The presentation also includes many well-chosen figures, which clarify greatly the understanding of the results and makes this chapter very informative indeed. Furthermore, the book has a related webpage (http://www.tpi.uni-jena.de/gravity/relastro/rfe/) where the source codes for calculating various figures of equilibrium are publicly available. Besides considering single fluids, configurations where a central and very compact object is surrounded by a ring of fluid are also treated to some extent. The central object may be a Newtonian

  2. Internal Dynamics of Equilibrium Colloidal Clusters

    NASA Astrophysics Data System (ADS)

    Perry, Rebecca Wood

    Colloidal clusters, aggregates of a few micrometer-sized spherical particles, are a model experimental system for understanding the physics of self-assembly and processes such as nucleation. Colloidal clusters are well suited for studies on these topics because they are the simplest colloidal system with internal degrees of freedom. Clusters made from particles that weakly attract one another continually rearrange between different structures. By characterizing these internal dynamics and the structures connected by the rearrangement pathways, we seek to understand the statistical physics underlying self-assembly and equilibration. In this thesis, we examine the rearrangement dynamics of colloidal clusters and analyze the equilibrium distributions of ground and excited states. We prepare clusters of up to ten microspheres bound by short-range depletion interactions that are tuned to allow equilibration between multiple isostatic arrangements. To study these clusters, we use bright-field and digital holographic microscopy paired with computational post-processing to amass ensemble-averaged and time-averaged probabilities. We study both two-dimensional (2D) and three-dimensional (3D) clusters composed of either one or two species of particles. To learn about geometrical nucleation barriers, we track rearrangements of particles within freely rotating and translating 3D clusters. We show that rearrangements occur on a timescale of seconds, consistent with diffusion-dominated internal dynamics. To better understand excited states and transition pathways, we track hundreds of rearrangements between degenerate ground states in 2D clusters. We show that the rearrangement rates can be understood using a model with two parameters, which account for the diffusion coefficient along the excited-state rearrangement pathways and the interaction potential. To explore new methods to control self-assembly, we analyze clusters of two species with different masses and different

  3. Non-Equilibrium Turbulence and Two-Equation Modeling

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert

    2011-01-01

    Two-equation turbulence models are analyzed from the perspective of spectral closure theories. Kolmogorov theory provides useful information for models, but it is limited to equilibrium conditions in which the energy spectrum has relaxed to a steady state consistent with the forcing at large scales; it does not describe transient evolution between such states. Transient evolution is necessarily through nonequilibrium states, which can only be found from a theory of turbulence evolution, such as one provided by a spectral closure. When the departure from equilibrium is small, perturbation theory can be used to approximate the evolution by a two-equation model. The perturbation theory also gives explicit conditions under which this model can be valid, and when it will fail. Implications of the non-equilibrium corrections for the classic Tennekes-Lumley balance in the dissipation rate equation are drawn: it is possible to establish both the cancellation of the leading order Re1/2 divergent contributions to vortex stretching and enstrophy destruction, and the existence of a nonzero difference which is finite in the limit of infinite Reynolds number.

  4. Formation of large micellar aggregates before equilibrium in diluted solutions

    NASA Astrophysics Data System (ADS)

    de Moraes, J. N. B.; Figueiredo, W.

    2013-06-01

    We study the formation of premicelles for different values of the concentration of amphiphile molecules in water. Our model consists of a square lattice with water molecules occupying one cell of the lattice while the amphiphilic molecules, represented by chains of five interconnected sites, occupy five cells of the lattice. We perform Monte Carlo simulations in the NVT ensemble, for a fixed temperature and different concentration of amphiphiles, ranging from below to above the critical micelle concentration. We start our simulations from a monomeric state and follow in time all the aggregates sizes until the equilibrium state is reached. We pay particular attention to two aggregate sizes, one related to the minimum and the other to the maximum of the aggregate-size distribution curve obtained at equilibrium. We show that these aggregates evolve in time exhibiting a maximum concentration well before the equilibrium state, revealing the formation of premicelles. The times to reach these maximum concentrations decrease exponentially with the total concentration of the system.

  5. 19 CFR 133.24 - Restrictions on articles accompanying importer and mail importations.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 19 Customs Duties 1 2010-04-01 2010-04-01 false Restrictions on articles accompanying importer and... accompanying importer and mail importations. (a) Detention. Articles accompanying an importer and mail... given in the following manner: (1) Articles accompanying importer. When the articles are carried...

  6. Equilibrium fluctuation relations for voltage coupling in membrane proteins.

    PubMed

    Kim, Ilsoo; Warshel, Arieh

    2015-11-01

    A general theoretical framework is developed to account for the effects of an external potential on the energetics of membrane proteins. The framework is based on the free energy relation between two (forward/backward) probability densities, which was recently generalized to non-equilibrium processes, culminating in the work-fluctuation theorem. Starting from the probability densities of the conformational states along the "voltage coupling" reaction coordinate, we investigate several interconnected free energy relations between these two conformational states, considering voltage activation of ion channels. The free energy difference between the two conformational states at zero (depolarization) membrane potential (i.e., known as the chemical component of free energy change in ion channels) is shown to be equivalent to the free energy difference between the two "equilibrium" (resting and activated) conformational states along the one-dimensional voltage couplin reaction coordinate. Furthermore, the requirement that the application of linear response approximation to the free energy functionals of voltage coupling should satisfy the general free energy relations, yields a novel closed-form expression for the gating charge in terms of other basic properties of ion channels. This connection is familiar in statistical mechanics, known as the equilibrium fluctuation-response relation. The theory is illustrated by considering the coupling of a unit charge to the external voltage in the two sites near the surface of membrane, representing the activated and resting states. This is done using a coarse-graining (CG) model of membrane proteins, which includes the membrane, the electrolytes and the electrodes. The CG model yields Marcus-type voltage dependent free energy parabolas for the response of the electrostatic environment (electrolytes etc.) to the transition from the initial to the final configuratinal states, leading to equilibrium free energy difference and free

  7. Rare-event simulation methods for equilibrium and non-equilibrium events

    NASA Astrophysics Data System (ADS)

    Ziff, Robert

    2014-03-01

    Rare events are those that occur with a very low probability in experiment, or are common but difficult to sample using standard computer simulation techniques. Such processes require advanced methods in order to obtain useful results in reasonable amounts of computer time. We discuss some of those techniques here, including the ``barrier'' method, splitting methods, and a Forward-Flux Sampling in Time (FFST) algorithm, and apply them to measure the nucleation times of the first-order transition in the Ziff-Gulari-Barshad model of surface catalysis, including nucleation in finite equilibrium states, which are measured to occur with probabilities as low as 10°C(-40). We also study the transitions in the Maier-Stein model of chemical kinetics, and use the methods to find the harmonic measure in percolation and Diffusion-Limited Aggregation (DLA) clusters. co-authors: David Adams, Google, and Leonard Sander, University of Michigan.

  8. Equilibrium Control Policies for Markov Chains

    SciTech Connect

    Malikopoulos, Andreas

    2011-01-01

    The average cost criterion has held great intuitive appeal and has attracted considerable attention. It is widely employed when controlling dynamic systems that evolve stochastically over time by means of formulating an optimization problem to achieve long-term goals efficiently. The average cost criterion is especially appealing when the decision-making process is long compared to other timescales involved, and there is no compelling motivation to select short-term optimization. This paper addresses the problem of controlling a Markov chain so as to minimize the average cost per unit time. Our approach treats the problem as a dual constrained optimization problem. We derive conditions guaranteeing that a saddle point exists for the new dual problem and we show that this saddle point is an equilibrium control policy for each state of the Markov chain. For practical situations with constraints consistent to those we study here, our results imply that recognition of such saddle points may be of value in deriving in real time an optimal control policy.

  9. Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

    PubMed Central

    Fateen, Seif-Eddeen K.; Khalil, Menna M.; Elnabawy, Ahmed O.

    2012-01-01

    Peng–Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron–Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation. PMID:25685411

  10. Semi-empirical correlation for binary interaction parameters of the Peng-Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor-liquid equilibrium.

    PubMed

    Fateen, Seif-Eddeen K; Khalil, Menna M; Elnabawy, Ahmed O

    2013-03-01

    Peng-Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij . In this work, we developed a semi-empirical correlation for kij partly based on the Huron-Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation. PMID:25685411

  11. Calculation of State Specific Rate Coefficients for Non-Equilibrium Hypersonics Applications: from H(Psi) = E(Psi) to k(T) = A *exp(-E(sub a)/RT)

    NASA Technical Reports Server (NTRS)

    Jaffe, Richard; Schwenke, David; Chaban, Galina; Panesi, Marco

    2014-01-01

    Development of High-Fidelity Physics-Based Models to describe hypersonic flight through the atmospheres of Earth and Mars is underway at NASA Ames Research Center. The goal is to construct chemistry models of the collisional and radiative processes that occur in the bow shock and boundary layers of spacecraft during atmospheric entry that are free of empiricism. In this talk I will discuss our philosophy and describe some of our progress. Topics to be covered include thermochemistry, internal energy relaxation, collisional dissociation and radiative emission and absorption. For this work we start by solving the Schrodinger equation to obtain accurate interaction potentials and radiative properties. Then we invoke classical mechanics to compute state-specific heavy particle collision cross sections and reaction rate coefficients. Finally, phenomenological rate coefficients and relaxation times are determined from master equation solutions.

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

    PubMed Central

    Kohl, M.; Capellmann, R. F.; Laurati, M.; Egelhaaf, S. U.; Schmiedeberg, M.

    2016-01-01

    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 experiments and simulations of gel-forming colloid–polymer mixtures. 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 synaeresis. 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 denotes a universality class of transitions. 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. PMID:27279005

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

    NASA Astrophysics Data System (ADS)

    Kohl, M.; Capellmann, R. F.; Laurati, M.; Egelhaaf, S. U.; Schmiedeberg, M.

    2016-06-01

    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 experiments and simulations of gel-forming colloid-polymer mixtures. 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 synaeresis. 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 denotes a universality class of transitions. 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.

  14. Magnetohydrodynamic equilibrium. III - Helically symmetric fields. IV - Nonequilibrium of nonsymmetric hydrodynamic topologies

    NASA Technical Reports Server (NTRS)

    Tsinganos, K. C.

    1982-01-01

    It is pointed out that plasma confinement in stable equilibrium states constitutes a fundamental and still unresolved question in plasma astrophysics and thermonuclear fusion research. The problem has two parts related to the equilibrium states themselves and their mechanical stability. The question of the existence of general solutions of the field and fluid equations for the steady dynamical interaction of inviscid compressible fluids of high electrical conductivity with magnetic and gravity fields is considered. In the absence of fluid motions, the presented equations become the familiar equations of magnetostatics supplemented by an equation of state. Starting from this simplest case of magnetostatic equilibrium, the investigation proceeds to the more complex case of magnetohydrodynamic equilibrium. Examples of helically symmetric fields are presented to illustrate the use of the formulation for treating the dynamics of helically symmetric hydromagnetic flows.

  15. Field evidence of beach profile evolution toward equilibrium

    NASA Astrophysics Data System (ADS)

    Ludka, B. C.; Guza, R. T.; O'Reilly, W. C.; Yates, M. L.

    2015-11-01

    An equilibrium framework is used to describe the evolution of the cross-shore profile of five beaches (medium grain size sand) in southern California. Elevations were observed quarterly on cross-shore transects extending from the back beach to 8 m depth, for 3-10 years. Transects spaced 100 m in the alongshore direction are alongshore averaged into nineteen 700-900 m long sections. Consistent with previous observations, changes about the time average profile in many sections are captured by the first mode empirical orthogonal function (EOF). The first EOF poorly describes sections with hard substrate (less than roughly 80% sandy bottom) and also fails near the head of a submarine canyon and adjacent to an inlet. At the 12 well-described sections, the time-varying amplitude of the first EOF, the beach state A, describes the well-known seasonal sand exchange between the shoreline and offshore (roughly between 4 and 7 m depth). We show that the beach state change rate dA/dt depends on the disequilibrium between the present state A and wave conditions, consistent with the equilibrium concepts of Wright and Short (1984) and Wright et al. (1985). Empirically determined, optimal model coefficients using the framework of Yates et al. (2009a, 2011) vary between sections, but a single set of globally optimized values performs almost as well. The model implements equilibrium concepts using ad hoc assumptions and empirical parameter values. The similarity with observed profile change at five southern California beaches supports the underlying model equilibrium hypotheses, but for unknown reasons the model fails at Duck, NC.

  16. [Physiognomy-accompanying auditory hallucinations in schizophrenia: psychopathological investigation of 10 patients].

    PubMed

    Nagashima, Hideaki; Kobayashi, Toshiyuki

    2010-01-01

    We previously reported two schizophrenic patients with characteristic hallucinations consisting of auditory hallucinations accompanied by visual hallucinations of the speaker's face. The patient sees the face of the hallucinatory speaker in his/her mind and hears the voice talking inwardly. We termed these experiences physiognomy-accompanying auditory hallucinations. In this report, we present 10 patients with schizophrenia showing physiognomy-accompanying auditory hallucinations and evaluate the characteristics of these clinical symptoms. Moreover we consider what the symptoms mean for patients and the metabasis from structural aspects. Lastly, we consider how we can treat these patients living autistic lives with the symptoms. During physiognomy-accompanying auditory hallucinations, the realistic face moves its mouth and talks to the patient expressively. In early onset cases, the faces of various real people appear talking about ordinary things while in late onset cases, the faces can be imaginary but are mainly real people talking about ordinary or delusional things. We suppose that these characteristics of the symptoms unify the schizophrenic world overwhelmed by "a force of non-sense" to "the sense field". "The force of non-sense" is a substantial power but cannot be reduced to the real meaning. And we suppose that not visual reality but the intensity of auditory hallucinations of the face brings about the overwhelming intensity of symptoms and the substantiality of this intensity depends on the states of excessive fullness of "the force of non-sense". With these symptoms patients see the narration of auditory hallucinations through the facial image and the content of auditory hallucinations is compressed into the movement of visual hallucinations of the speaker's face. The form of symptoms is realistic but the speaker's face and voice are beyond ordinary time and space. The symptoms are essentially different from ordinary perception. The visual

  17. On the time needed to reach an equilibrium structure of the radiation belts

    DOE PAGES

    Ripoll, J. -F.; Loran, V.; Cunningham, Gregory Scott; Reeves, Geoffrey D.; Shprits, Y. Y.

    2016-06-04

    In this paper, we complement the notion of equilibrium states of the radiation belts with a discussion on the dynamics and time needed to reach equilibrium. We solve for the equilibrium states obtained using 1D radial diffusion with recently developed hiss and chorus lifetimes at constant values of Kp = 1, 3 and 6. We find that the equilibrium states at moderately low Kp, when plotted vs L-shell (L) and energy (E), display the same interesting S-shape for the inner edge of the outer belt as recently observed by the Van Allen Probes. The S-shape is also produced as themore » radiation belts dynamically evolve toward the equilibrium state when initialized to simulate the buildup after a massive dropout or to simulate loss due to outward diffusion from a saturated state. Physically, this shape, intimately linked with the slot structure, is due to the dependence of electron loss rate (originating from wave-particle interactions) on both energy and L-shell. Equilibrium electron flux profiles are governed by the Biot number (τDiffusion/τloss), with large Biot number corresponding to low fluxes and low Biot number to large fluxes. The time it takes for the flux at a specific (L, E) to reach the value associated with the equilibrium state, starting from these different initial states, is governed by the initial state of the belts, the property of the dynamics (diffusion coefficients), and the size of the domain of computation. Its structure shows a rather complex scissor form in the (L, E) plane. The equilibrium value (phase space density or flux) is practically reachable only for selected regions in (L, E) and geomagnetic activity. Convergence to equilibrium requires hundreds of days in the inner belt for E > 300 keV and moderate Kp (≤3). It takes less time to reach equilibrium during disturbed geomagnetic conditions (Kp ≥ 3), when the system evolves faster. Restricting our interest to the slot region, below L = 4, we find that only small regions in (L, E) space

  18. On the time needed to reach an equilibrium structure of the radiation belts

    NASA Astrophysics Data System (ADS)

    Ripoll, J.-F.; Loridan, V.; Cunningham, G. S.; Reeves, G. D.; Shprits, Y. Y.

    2016-08-01

    In this study, we complement the notion of equilibrium states of the radiation belts with a discussion on the dynamics and time needed to reach equilibrium. We solve for the equilibrium states obtained using 1-D radial diffusion with recently developed hiss and chorus lifetimes at constant values of Kp = 1, 3, and 6. We find that the equilibrium states at moderately low Kp, when plotted versus L shell (L) and energy (E), display the same interesting S shape for the inner edge of the outer belt as recently observed by the Van Allen Probes. The S shape is also produced as the radiation belts dynamically evolve toward the equilibrium state when initialized to simulate the buildup after a massive dropout or to simulate loss due to outward diffusion from a saturated state. Physically, this shape, intimately linked with the slot structure, is due to the dependence of electron loss rate (originating from wave-particle interactions) on both energy and L shell. Equilibrium electron flux profiles are governed by the Biot number (τDiffusion/τloss), with large Biot number corresponding to low fluxes and low Biot number to large fluxes. The time it takes for the flux at a specific (L, E) to reach the value associated with the equilibrium state, starting from these different initial states, is governed by the initial state of the belts, the property of the dynamics (diffusion coefficients), and the size of the domain of computation. Its structure shows a rather complex scissor form in the (L, E) plane. The equilibrium value (phase space density or flux) is practically reachable only for selected regions in (L, E) and geomagnetic activity. Convergence to equilibrium requires hundreds of days in the inner belt for E > 300 keV and moderate Kp (≤3). It takes less time to reach equilibrium during disturbed geomagnetic conditions (Kp ≥ 3), when the system evolves faster. Restricting our interest to the slot region, below L = 4, we find that only small regions in (L, E) space can

  19. Non-equilibrium thermodynamics, maximum entropy production and Earth-system evolution.

    PubMed

    Kleidon, Axel

    2010-01-13

    The present-day atmosphere is in a unique state far from thermodynamic equilibrium. This uniqueness is for instance reflected in the high concentration of molecular oxygen and the low relative humidity in the atmosphere. Given that the concentration of atmospheric oxygen has likely increased throughout Earth-system history, we can ask whether this trend can be generalized to a trend of Earth-system evolution that is directed away from thermodynamic equilibrium, why we would expect such a trend to take place and what it would imply for Earth-system evolution as a whole. The justification for such a trend could be found in the proposed general principle of maximum entropy production (MEP), which states that non-equilibrium thermodynamic systems maintain steady states at which entropy production is maximized. Here, I justify and demonstrate this application of MEP to the Earth at the planetary scale. I first describe the non-equilibrium thermodynamic nature of Earth-system processes and distinguish processes that drive the system's state away from equilibrium from those that are directed towards equilibrium. I formulate the interactions among these processes from a thermodynamic perspective and then connect them to a holistic view of the planetary thermodynamic state of the Earth system. In conclusion, non-equilibrium thermodynamics and MEP have the potential to provide a simple and holistic theory of Earth-system functioning. This theory can be used to derive overall evolutionary trends of the Earth's past, identify the role that life plays in driving thermodynamic states far from equilibrium, identify habitability in other planetary environments and evaluate human impacts on Earth-system functioning.

  20. Quasiclassical description of bremsstrahlung accompanying {alpha} decay including quadrupole radiation

    SciTech Connect

    Jentschura, U. D.; Milstein, A. I.; Terekhov, I. S.; Boie, H.; Scheit, H.; Schwalm, D.

    2008-01-15

    We present a quasiclassical theory of {alpha} decay accompanied by bremsstrahlung with a special emphasis on the case of {sup 210}Po, with the aim of finding a unified description that incorporates both the radiation during the tunneling through the Coulomb wall and the finite energy E{sub {gamma}} of the radiated photon up to E{sub {gamma}}{approx}Q{sub {alpha}}/{radical}({eta}), where Q{sub {alpha}} is the {alpha}-decay Q-value and {eta} is the Sommerfeld parameter. The corrections with respect to previous quasiclassical investigations are found to be substantial, and excellent agreement with a full quantum mechanical treatment is achieved. Furthermore, we find that a dipole-quadrupole interference significantly changes the {alpha}-{gamma} angular correlation. We obtain good agreement between our theoretical predictions and experimental results.

  1. Nosocomial outbreak of epidemic keratoconjunctivitis accompanying environmental contamination with adenoviruses.

    PubMed

    Hamada, N; Gotoh, K; Hara, K; Iwahashi, J; Imamura, Y; Nakamura, S; Taguchi, C; Sugita, M; Yamakawa, R; Etoh, Y; Sera, N; Ishibashi, T; Chijiwa, K; Watanabe, H

    2008-03-01

    An outbreak of acute keratoconjunctivitis involving 27 patients occurred in the Department of Ophthalmology, Kurume University Hospital. Adenoviral DNA was detected in four inpatients, one outpatient and one healthcare worker. Sequence-based typing of adenoviral DNA indicated serotype 3 from one inpatient, the rest being serotype 37. At a later stage of the outbreak adenoviral DNA types 37 and/or 3 were also detected from almost all environmental instruments and commonly used eye drops, despite thorough disinfection of the environment and enforcement of various infection control measures. The detection rate of adenoviral DNA in environmental swabs was 81%. A further second disinfection of the environment reduced the detection rate of adenoviral DNA to 38%. The outbreak ceased after closing the ophthalmology ward and outpatient consulting room, accompanied by enhanced cleaning of environmental instruments and the introduction of disposable eye drops for individual patients.

  2. Population differences in olfaction accompany host shift in Drosophila mojavensis.

    PubMed

    Crowley-Gall, Amber; Date, Priya; Han, Clair; Rhodes, Nicole; Andolfatto, Peter; Layne, John E; Rollmann, Stephanie M

    2016-08-31

    Evolutionary shifts in plant-herbivore interactions provide a model for understanding the link among the evolution of behaviour, ecological specialization and incipient speciation. Drosophila mojavensis uses different host cacti across its range, and volatile chemicals emitted by the host are the primary cue for host plant identification. In this study, we show that changes in host plant use between distinct D. mojavensis populations are accompanied by changes in the olfactory system. Specifically, we observe differences in olfactory receptor neuron specificity and sensitivity, as well as changes in sensillar subtype abundance, between populations. Additionally, RNA-seq analyses reveal differential gene expression between populations for members of the odorant receptor gene family. Hence, alterations in host preference are associated with changes in development, regulation and function at the olfactory periphery. PMID:27581882

  3. [Differential radiodiagnosis of odontogenic mandibular osteomyelitis accompanied by trigeminal neuropathy].

    PubMed

    Solonskaia, N S; Zorina, I S

    2011-01-01

    This paper deals with the results of radiation examination in 43 patients with clinical manifestations of mandibular osteomyelitis. In 13 of them, the disease was accompanied by trigeminal neuropathy. The radiation semiotics of the changes occurring in the mandibular bone and its adjacent soft tissues in different phases of osteomyelitis is described. Comparative analysis of orthopantomograms and the images obtained by multislice spiral computed tomography has revealed the advantage of the latter in identifying insignificant changes in bone tissue and damages to the mandibular canal. Ultrasound study is of more informative value in detecting soft tissue changes in this area. High-technology radiodiagnostic techniques play a leading role in the differentiation of odontogenic and non-odontogenic trigeminal neuropathies.

  4. Ectopic Ureter Accompanied by Duplicated Ureter: Three Cases

    PubMed Central

    Senel, Ufuk; Ozmen, Zafer; Sozubir, Selami

    2015-01-01

    We report cases of ectopic ureter accompanied by three types of ureteral duplication that had been diagnosed previously and treated for enuresis. Data from three female patients ranging in age from 1 to 10 years were evaluated. The ectopic ureter was observed on the left in one case, on the right in another and bilateral in the third case. Complete duplication was found in two cases, while the third had incomplete duplication. Ureteroneocystostomy was performed in one case and subtotal nephrectomy was carried out in the other two cases. Ureteroneocystostomy was performed for the ectopic ureter found in the opposite urinary system in one of the cases. Ectopic duplicated ureter should be considered in treatment-resistant enuresis and urinary tract infections and after a careful physical examination, imaging as well as function tests should be performed. PMID:26500949

  5. CET89 - CHEMICAL EQUILIBRIUM WITH TRANSPORT PROPERTIES, 1989

    NASA Technical Reports Server (NTRS)

    Mcbride, B.

    1994-01-01

    Scientists and engineers need chemical equilibrium composition data to calculate the theoretical thermodynamic properties of a chemical system. This information is essential in the design and analysis of equipment such as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical processing equipment. The substantial amount of numerical computation required to obtain equilibrium compositions and transport properties for complex chemical systems led scientists at NASA's Lewis Research Center to develop CET89, a program designed to calculate the thermodynamic and transport properties of these systems. CET89 is a general program which will calculate chemical equilibrium compositions and mixture properties for any chemical system with available thermodynamic data. Generally, mixtures may include condensed and gaseous products. CET89 performs the following operations: it 1) obtains chemical equilibrium compositions for assigned thermodynamic states, 2) calculates dilute-gas transport properties of complex chemical mixtures, 3) obtains Chapman-Jouguet detonation properties for gaseous species, 4) calculates incident and reflected shock properties in terms of assigned velocities, and 5) calculates theoretical rocket performance for both equilibrium and frozen compositions during expansion. The rocket performance function allows the option of assuming either a finite area or an infinite area combustor. CET89 accommodates problems involving up to 24 reactants, 20 elements, and 600 products (400 of which may be condensed). The program includes a library of thermodynamic and transport properties in the form of least squares coefficients for possible reaction products. It includes thermodynamic data for over 1300 gaseous and condensed species and transport data for 151 gases. The subroutines UTHERM and UTRAN convert thermodynamic and transport data to unformatted form for faster processing. The program conforms to the FORTRAN 77 standard, except for

  6. Chlorodifluoromethane equilibrium on 13X molecular sieve

    NASA Astrophysics Data System (ADS)

    Carlile, Donna L.; Mahle, John J.; Buettner, Leonard C.; Tevault, David E.; Friday, David K.

    1994-08-01

    Adsorption phase equilibrium data are required for evaluating any adsorption-based gas separation process. The U.S. Army Edgewood Research, Development and Engineering Center is currently measuring adsorption phase equilibrium data for a variety of chemical warfare agents and their surrogates on adsorbent materials to correlate physical properties to filtration/separation efficiencies of each vapor on each adsorbent. This report details the adsorption phase equilibrium data measured for chlorodifluoromethane (R-22) on 13X Molecular Sieve. The 13X Molecular Sieve is a candidate adsorbent for future military air purification systems employing the pressure-swing adsorption separation process.

  7. Brain-immune interaction accompanying odor-evoked autobiographic memory.

    PubMed

    Matsunaga, Masahiro; Bai, Yu; Yamakawa, Kaori; Toyama, Asako; Kashiwagi, Mitsuyoshi; Fukuda, Kazuyuki; Oshida, Akiko; Sanada, Kazue; Fukuyama, Seisuke; Shinoda, Jun; Yamada, Jitsuhiro; Sadato, Norihiro; Ohira, Hideki

    2013-01-01

    The phenomenon in which a certain smell evokes a specific memory is known as the Proust phenomenon. Odor-evoked autobiographic memories are more emotional than those elicited by other sensory stimuli. The results of our previous study indicated that odor-evoked autobiographic memory accompanied by positive emotions has remarkable effects on various psychological and physiological activities, including the secretion of cytokines, which are immune-signaling molecules that modulate systemic inflammation. In this study, we aimed to clarify the neural substrates associated with the interaction between odor-evoked autobiographic memory and peripheral circulating cytokines. We recruited healthy male and female volunteers and investigated the association between brain responses and the concentration of several cytokines in the plasma by using positron emission tomography (PET) recordings when an autographic memory was evoked in participants by asking them to smell an odor that was nostalgic to them. Participants experienced positive emotions and autobiographic memories when nostalgic odors were presented to them. The levels of peripheral proinflammatory cytokines, such as the tumor necrosis factor-α (TNF-α) and interferon-γ (IFN-γ), were significantly reduced after experiencing odor-evoked autobiographic memory. Subtraction analysis of PET images indicated that the medial orbitofrontal cortex (mOFC) and precuneus/posterior cingulate cortex (PCC) were significantly activated during experiences of odor-evoked autobiographic memory. Furthermore, a correlation analysis indicated that activities of the mOFC and precuneus/PCC were negatively correlated with IFN-γ concentration. These results indicate that the neural networks including the precuneus/PCC and mOFC might regulate the secretion of peripheral proinflammatory cytokines during the experience of odor-evoked autobiographic memories accompanied with positive emotions.

  8. Failure of Local Thermal Equilibrium in Quantum Friction.

    PubMed

    Intravaia, F; Behunin, R O; Henkel, C; Busch, K; Dalvit, D A R

    2016-09-01

    Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. While this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.

  9. Failure of Local Thermal Equilibrium in Quantum Friction.

    PubMed

    Intravaia, F; Behunin, R O; Henkel, C; Busch, K; Dalvit, D A R

    2016-09-01

    Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. While this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems. PMID:27636458

  10. Failure of Local Thermal Equilibrium in Quantum Friction

    NASA Astrophysics Data System (ADS)

    Intravaia, F.; Behunin, R. O.; Henkel, C.; Busch, K.; Dalvit, D. A. R.

    2016-09-01

    Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. While this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.

  11. The Conceptual Change Approach to Teaching Chemical Equilibrium

    ERIC Educational Resources Information Center

    Canpolat, Nurtac; Pinarbasi, Tacettin; Bayrakceken, Samih; Geban, Omer

    2006-01-01

    This study investigates the effect of a conceptual change approach over traditional instruction on students' understanding of chemical equilibrium concepts (e.g. dynamic nature of equilibrium, definition of equilibrium constant, heterogeneous equilibrium, qualitative interpreting of equilibrium constant, changing the reaction conditions). This…

  12. Spreadsheet Templates for Chemical Equilibrium Calculations.

    ERIC Educational Resources Information Center

    Joshi, Bhairav D.

    1993-01-01

    Describes two general spreadsheet templates to carry out all types of one-equation chemical equilibrium calculations encountered by students in undergraduate chemistry courses. Algorithms, templates, macros, and representative examples are presented to illustrate the approach. (PR)

  13. Sound speeds in suspensions in thermodynamic equilibrium

    NASA Astrophysics Data System (ADS)

    Temkin, S.

    1992-11-01

    This work considers sound propagation in suspensions of particles of constant mass in fluids, in both relaxed and frozen thermodynamic equilibrium. Treating suspensions as relaxing media, thermodynamic arguments are used to obtain their sound speeds in equilibrium conditions. The results for relaxed equilibrium, which is applicable in the limit of low frequencies, agree with existing theories for aerosols, but disagree with Wood's equation. It is shown that the latter is thermodynamically correct only in the exceptional case when the specific heat ratios of the fluid and of the particles are equal to unity. In all other cases discrepancies occur. These may be significant when one of the two phases in the suspension is a gas, as is the case in aerosols and in bubbly liquids. The paper also includes a brief discussion of the sound speed in frozen equilibrium.

  14. Points of Equilibrium in Electrostatic Fields.

    ERIC Educational Resources Information Center

    Rogers, Peter J.

    1979-01-01

    Discusses the electric field line pattern for four equal charges of the same sign placed at the corners of a square. The electric field intensity and the point of equilibrium are interpreted, taking into account three dimensions. (HM)

  15. An Elementary Discussion of Chemical Equilibrium.

    ERIC Educational Resources Information Center

    David, Carl W.

    1988-01-01

    This discussion uses a more difficult reaction as the prototype to derive the standard equation for chemical equilibrium. It can be used by students who can understand and use partial derivatives. (CW)

  16. Rapid Equilibrium-Ordered Enzyme Mechanisms.

    ERIC Educational Resources Information Center

    Chauncey, Thomas R.; And Others

    1985-01-01

    Discusses: (1) characteristic initial velocity behavior (considering the five-step reaction sequence for rapid equilibrium-order bisubstrate mechanisms); (2) dead-end inhibition; (3) inhibition by single products; and (4) an activator as a leading reactant. (JN)

  17. Thermal equilibrium in Europa's ice shell

    NASA Astrophysics Data System (ADS)

    Moore, William B.

    2006-01-01

    Models of tidal-convective equilibrium for Europa's ice shell are computed using a laboratory-derived composite flow law for ice. Volume diffusion creep is found to dominate the flow law at equilibrium, and thus the thickness of the shell is strongly dependent on the poorly known grain size of the ice. This grain size is, however, constrained to be less than a few millimeters if equilibrium is achieved at the current eccentricity. Europa's ice shell cannot be thinner than about 16 km in equilibrium at present, since tidal dissipation cannot generate enough heat in such a thin shell to balance the heat transport. No conductive equilibria are found; this is likely due to the fact that most of a conductive shell must be cold if temperature gradients are to be large enough to carry the heat. A minimum eccentricity of about 0.0025 (about 1/4 the present value) below which there are no equilibria is also found.

  18. Non-equilibrium Helium Ionization in an MHD Simulation of the Solar Atmosphere

    NASA Astrophysics Data System (ADS)

    Golding, Thomas Peter; Leenaarts, Jorrit; Carlsson, Mats

    2016-02-01

    The ionization state of the gas in the dynamic solar chromosphere can depart strongly from the instantaneous statistical equilibrium commonly assumed in numerical modeling. We improve on earlier simulations of the solar atmosphere that only included non-equilibrium hydrogen ionization by performing a 2D radiation-magnetohydrodynamics simulation featuring non-equilibrium ionization of both hydrogen and helium. The simulation includes the effect of hydrogen Lyα and the EUV radiation from the corona on the ionization and heating of the atmosphere. Details on code implementation are given. We obtain helium ion fractions that are far from their equilibrium values. Comparison with models with local thermodynamic equilibrium (LTE) ionization shows that non-equilibrium helium ionization leads to higher temperatures in wavefronts and lower temperatures in the gas between shocks. Assuming LTE ionization results in a thermostat-like behavior with matter accumulating around the temperatures where the LTE ionization fractions change rapidly. Comparison of DEM curves computed from our models shows that non-equilibrium ionization leads to more radiating material in the temperature range 11-18 kK, compared to models with LTE helium ionization. We conclude that non-equilibrium helium ionization is important for the dynamics and thermal structure of the upper chromosphere and transition region. It might also help resolve the problem that intensities of chromospheric lines computed from current models are smaller than those observed.

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

    SciTech Connect

    Birrell, Jeremiah; Wilkening, Jon; Rafelski, Johann

    2015-01-15

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

  20. Einstein's osmotic equilibrium of colloidal suspensions in conservative force fields

    NASA Astrophysics Data System (ADS)

    Fu, Jinxin; Ou-Yang, H. Daniel

    2014-09-01

    Predicted by Einstein in his 1905 paper on Brownian motion, colloidal particles in suspension reach osmotic equilibrium under gravity. The idea was demonstrated by J.B. Perrin to win Nobel Prize in Physics in 1926. We show Einstein's equation for osmotic equilibrium can be applied to colloids in a conservative force field generated by optical gradient forces. We measure the osmotic equation of state of 100nm Polystyrene latex particles in the presence of KCl salt and PEG polymer. We also obtain the osmotic compressibility, which is important for determining colloidal stability and the internal chemical potential, which is useful for predicting the phase transition of colloidal systems. This generalization allows for the use of any conservative force fields for systems ranging from colloidal systems to macromolecular solutions.