Science.gov

Sample records for equilibrium phase experimental

  1. Equilibrium p-T Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis

    PubMed Central

    Solozhenko, Vladimir L.; Kurakevych, Oleksandr O.

    2013-01-01

    Solid-state phase transformations and melting of high-purity crystalline boron have been in situ and ex situ studied at pressures to 20 GPa in the 1500–2500 K temperature range where diffusion processes become fast and lead to formation of thermodynamically stable phases. The equilibrium phase diagram of boron has been constructed based on thermodynamic analysis of experimental and literature data. The high-temperature part of the diagram contains p-T domains of thermodynamic stability of rhombohedral β-B106, orthorhombic γ-B28, pseudo-cubic (tetragonal) t'-B52, and liquid boron (L). The positions of two triple points have been experimentally estimated, i.e. β–t'–L at ~ 8.0 GPa and ~ 2490 K; and β–γ–t' at ~ 9.6 GPa and ~ 2230 K. Finally, the proposed phase diagram explains all thermodynamic aspects of boron allotropy and significantly improves our understanding of the fifth element. PMID:23912523

  2. Phase equilibrium of binary mixtures of cyclic ethers + chlorobutane isomers: experimental measurements and SAFT-VR modeling.

    PubMed

    Giner, Beatriz; Gascón, Ignacio; Artigas, Héctor; Lafuente, Carlos; Galindo, Amparo

    2007-08-16

    The phase equilibria (experimental and modeled) of eight binary mixtures each formed by a cyclic ether (1,3-dioxolane or 1,4-dioxane) and a chlorobutane isomer (1-chlorobutane, 2-chlorobutane, 1-chloro-2-methylpropane, or 2-chloro-2-methylpropane) are presented. New experimental vapor-liquid equilibrium data at isothermal conditions (298.15, 313.15, and 328.15 K) has been obtained, and the statistical associating fluid theory for potentials of variable range (SAFT-VR) is used to model the mixtures. The results are discussed in terms of both the molecular characteristics of the pure compounds and the unlike intermolecular interactions present in the mixtures. The SAFT-VR approach is first used together with standard combining rules without adjustable parameters in order to predict the phase behavior at isothermal conditions. Good agreement between experiment and the prediction is found with such a model. Mean absolute deviations for pressures lie between 1 and 3 kPa, while for vapor phase compositions are less than 0.03 in mole fraction. However, a better agreement, can be obtained by introducing one adjustable parameter kij, which modifies the strength of the dispersion interaction between unlike components in the mixtures. This parameter is adjusted so as to model the phase equilibrium of the whole family of mixtures studied here at isothermal and isobaric conditions. We find that a unique unlike parameter kij is valid for all the studied mixtures and it is not temperature or pressure dependent. This unique transferable parameter together with the SAFT-VR approach provide a description of the vapor-liquid equilibrium of the mixtures that is in excellent agreement with the experimental data. In this case, the absolute deviations are of the order of 0.001 in mole fraction for vapor-phase compositions and less than 1 kPa for pressure.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Nonideal equilibrium dissolution of trichloroethene from a decane-based nonaqueous phase liquid mixture: Experimental and modeling investigation

    NASA Astrophysics Data System (ADS)

    McCray, John E.; Dugan, Pamela J.

    2002-07-01

    Batch equilibrium solubility studies were conducted to examine the solubilization behavior of a chlorinated solvent, trichloroethene (TCE), from a fuel-based nonaqueous phase liquid (NAPL) mixture. An alkane (n-decane) was used as a model compound because it is often a primary compound in jet fuel. The NAPL phase mole fractions of the chlorinated solvent in the mixture (XTCEN) that were investigated are typical of in situ values found at industrial and military waste sites (0.0001 >= XTCEN <= 0.1). The measured aqueous concentrations of TCE were essentially equal to the concentrations predicted with ideal dissolution theory (Raoult's law) at XTCEN values near 0.1. However, the ratio of the measured concentration to the ideal concentration, or the NAPL phase activity coefficient (γNTCE), increased nonlinearly as the XTCEN decreased. The γTCEN approached 6 at XTCEN = 0.0001. The UNIFAC method greatly underpredicts the γTCEN in this surrogate fuel. A NAPL-mixture equilibrium-dissolution model was developed that incorporates the observed nonideal dissolution. This model indicates that nonideal NAPL dissolution is 4 times faster than ideal dissolution for a hypothetical NAPL mixture with an initial XTCEN = 0.001. The magnitude of this effect becomes more important as the initial value of the XTCEN is decreased.

  8. 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.

  9. The α +ɛ Two-Phase Equilibrium in the Fe-N-C System: Experimental Investigations and Thermodynamic Calculations

    NASA Astrophysics Data System (ADS)

    Göhring, Holger; Leineweber, Andreas; Mittemeijer, Eric Jan

    2016-09-01

    The present work is dedicated to investigating the occurrence of the α +ɛ equilibrium at temperatures typically applied for nitrocarburizing treatments. To this end, pearlitic Fe-C specimens were treated between 823 K and 863 K (550 °C and 590 °C) in gaseous nitriding and gaseous nitrocarburizing atmospheres, allowing control of the chemical potentials of N and C. Subsequently, the resulting compound-layer microstructures were investigated using light microscopy and X-ray diffraction. Thermodynamic calculations, adopting several models for the Fe-N-C system from the literature, were performed, showing significantly different predictions for both the sequence of the invariant reactions and their temperatures. Comparison of the experimental data and the theoretical calculations led to the conclusion that none of the models from the literature is able to realistically describe the experimentally observed constitution in the Fe-N-C system in the considered temperature range. Values/value ranges for the temperatures of the invariant reactions were obtained.

  10. Phase Equilibrium Investigations of Planetary Materials

    NASA Technical Reports Server (NTRS)

    Grove, T. L.

    2005-01-01

    This grant provided funds to carry out phase equilibrium studies on the processes of chemical differentiation of the moon and the meteorite parent bodies, during their early evolutionary history. Several experimental studies examined processes that led to the formation of lunar ultramafic glasses. Phase equilibrium studies were carried out on selected low-Ti and high-Ti lunar ultramafic glass compositions to provide constraints on the depth range, temperature and processes of melt generation and/or assimilation. A second set of experiments examined the role of sulfide melts in core formation processes in the earth and terrestrial planets. The major results of each paper are discussed, and copies of the papers are attached as Appendix I.

  11. Phase comparison technique for measuring liquid-liquid phase equilibrium

    NASA Astrophysics Data System (ADS)

    Lu, Z.; Daridon, J. L.; Lagourette, B.; Ye, S.

    1999-04-01

    In this article, a new method is demonstrated to measure the liquid-liquid phase equilibrium for binary systems. A phase comparison technique was employed to real-time display the phase-time curve in a "wave form (time) object" of Hewlett-Packard visual engineering environment. It was found that the phase-time curve showed a distorted wave form when liquid-liquid phase transition took place. The abnormal curve can therefore be used to detect liquid-liquid phase transitions. Measurements were performed in several binary systems such as nitromethane+1-hexanol, nitromethane+butanol, and nitroethane+n-hexane. The experimental results are in good agreement with those in the literature.

  12. Inferring unstable equilibrium configurations from experimental data

    NASA Astrophysics Data System (ADS)

    Virgin, L. N.; Wiebe, R.; Spottswood, S. M.; Beberniss, T.

    2016-09-01

    This research considers the structural behavior of slender, mechanically buckled beams and panels of the type commonly found in aerospace structures. The specimens were deflected and then clamped in a rigid frame in order to exhibit snap-through. That is, the initial equilibrium and the buckled (snapped-through) equilibrium configurations both co-existed for the given clamped conditions. In order to transit between these two stable equilibrium configurations (for example, under the action of an externally applied load), it is necessary for the structural component to pass through an intermediate unstable equilibrium configuration. A sequence of sudden impacts was imparted to the system, of various strengths and at various locations. The goal of this impact force was to induce relatively intermediate-sized transients that effectively slowed-down in the vicinity of the unstable equilibrium configuration. Thus, monitoring the velocity of the motion, and specifically its slowing down, should give an indication of the presence of an equilibrium configuration, even though it is unstable and not amenable to direct experimental observation. A digital image correlation (DIC) system was used in conjunction with an instrumented impact hammer to track trajectories and statistical methods used to infer the presence of unstable equilibria in both a beam and a panel.

  13. Experimental study on the validation of thermal equilibrium assumption between solid and liquid phases in convective heat flow in porous media

    NASA Astrophysics Data System (ADS)

    Bandai, T.; Hamamoto, S.; Imoto, H.; Nishimura, T.; Komatsu, T.

    2015-12-01

    The thermal equilibrium between the solid and the liquid phases is generally assumed for numerical simulations in heat transport through soils. However, the validation of this assumption is not well investigated, especially in heat transport through coarse materials under high pore water velocity. It is important to understand heat transport mechanism in such a condition when the ground-source heat pump systems that exploit the soil as thermal source or sink are applied to permeable sand and gravel aquifers. Therefore, to investigate heat transfer between the solid and liquid phases, we conducted one-dimensional heat transport experiments using different size fractions of glass beads. In the experiments, hot water was injected to the 50-cm column packed with glass beads under different water fluxes. The temperatures of the solid and liquid phases were independently measured. In addition to glass beads, materials with different thermal properties (e.g. stainless balls) were tested. The convection-dispersion equations with the assumption of the thermal equilibrium and non-equilibrium between solid and liquid phases were applied to the measured breakthrough curves.

  14. Some Phase Equilibrium Systematics of Martian Volatiles

    NASA Astrophysics Data System (ADS)

    Longhi, J.

    2010-03-01

    Binary pressure (P) - temperature (T) phase diagrams were constructed for the N2-, CH4-, and SO2-H2O systems making use of published triple points, critical points, and limited experimental determination of univariant equilibria.

  15. Equilibrium crystal phases of triblock Janus colloids

    NASA Astrophysics Data System (ADS)

    Reinhart, Wesley F.; Panagiotopoulos, Athanassios Z.

    2016-09-01

    Triblock Janus colloids, which are colloidal spheres decorated with attractive patches at each pole, have recently generated significant interest as potential building blocks for functional materials. Their inherent anisotropy is known to induce self-assembly into open structures at moderate temperatures and pressures, where they are stabilized over close-packed crystals by entropic effects. We present a numerical investigation of the equilibrium phases of triblock Janus particles with many different patch geometries in three dimensions, using Monte Carlo simulations combined with free energy calculations. In all cases, we find that the free energy difference between crystal polymorphs is less than 0.2 kBT per particle. By varying the patch fraction and interaction range, we show that large patches stabilize the formation of structures with four bonds per patch over those with three. This transition occurs abruptly above a patch fraction of 0.30 and has a strong dependence on the interaction range. Furthermore, we find that a short interaction range favors four bonds per patch, with longer range increasingly stabilizing structures with only three bonds per patch. By quantifying the effect of patch geometry on the stability of the equilibrium crystal structures, we provide insights into the fundamental design rules for constructing complex colloidal crystals.

  16. Equilibrium crystal phases of triblock Janus colloids.

    PubMed

    Reinhart, Wesley F; Panagiotopoulos, Athanassios Z

    2016-09-01

    Triblock Janus colloids, which are colloidal spheres decorated with attractive patches at each pole, have recently generated significant interest as potential building blocks for functional materials. Their inherent anisotropy is known to induce self-assembly into open structures at moderate temperatures and pressures, where they are stabilized over close-packed crystals by entropic effects. We present a numerical investigation of the equilibrium phases of triblock Janus particles with many different patch geometries in three dimensions, using Monte Carlo simulations combined with free energy calculations. In all cases, we find that the free energy difference between crystal polymorphs is less than 0.2 kBT per particle. By varying the patch fraction and interaction range, we show that large patches stabilize the formation of structures with four bonds per patch over those with three. This transition occurs abruptly above a patch fraction of 0.30 and has a strong dependence on the interaction range. Furthermore, we find that a short interaction range favors four bonds per patch, with longer range increasingly stabilizing structures with only three bonds per patch. By quantifying the effect of patch geometry on the stability of the equilibrium crystal structures, we provide insights into the fundamental design rules for constructing complex colloidal crystals. PMID:27609002

  17. Linear free-energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution.

    PubMed

    Alkorta, Ibon; Popelier, Paul L A

    2015-02-01

    Remarkably simple yet effective linear free energy relationships were discovered between a single ab initio computed bond length in the gas phase and experimental pKa values in aqueous solution. The formation of these relationships is driven by chemical features such as functional groups, meta/para substitution and tautomerism. The high structural content of the ab initio bond length makes a given data set essentially divide itself into high correlation subsets (HCSs). Surprisingly, all molecules in a given high correlation subset share the same conformation in the gas phase. Here we show that accurate pKa values can be predicted from such HCSs. This is achieved within an accuracy of 0.2 pKa units for 5 drug molecules.

  18. Near-equilibrium polymorphic phase transformations in Praseodymium under dynamic compression

    SciTech Connect

    Bastea, M; Reisman, D

    2007-02-12

    We report the first experimental observation of sequential, multiple polymorphic phase transformations occurring in Praseodymium dynamically compressed using a ramp wave. The experiments also display the signatures of reverse transformations occuring upon pressure release and reveal the presence of small hysteresys loops. The results are in very good agreement with equilibrium hydrodynamic calculations performed using a thermodynamically consistent, multi-phase equation of state for Praseodymium, suggesting a near-equilibrium transformation behavior.

  19. Experimental determination of thermodynamic equilibrium in biocatalytic transamination.

    PubMed

    Tufvesson, Pär; Jensen, Jacob S; Kroutil, Wolfgang; Woodley, John M

    2012-08-01

    The equilibrium constant is a critical parameter for making rational design choices in biocatalytic transamination for the synthesis of chiral amines. However, very few reports are available in the scientific literature determining the equilibrium constant (K) for the transamination of ketones. Various methods for determining (or estimating) equilibrium have previously been suggested, both experimental as well as computational (based on group contribution methods). However, none of these were found suitable for determining the equilibrium constant for the transamination of ketones. Therefore, in this communication we suggest a simple experimental methodology which we hope will stimulate more accurate determination of thermodynamic equilibria when reporting the results of transaminase-catalyzed reactions in order to increase understanding of the relationship between substrate and product molecular structure on reaction thermodynamics.

  20. 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.

  1. Non-equilibrium phase transitions in a liquid crystal

    NASA Astrophysics Data System (ADS)

    Dan, K.; Roy, M.; Datta, A.

    2015-09-01

    The present manuscript describes kinetic behaviour of the glass transition and non-equilibrium features of the "Nematic-Isotropic" (N-I) phase transition of a well known liquid crystalline material N-(4-methoxybenzylidene)-4-butylaniline from the effects of heating rate and initial temperature on the transitions, through differential scanning calorimetry (DSC), Fourier transform infrared and fluorescence spectroscopy. Around the vicinity of the glass transition temperature (Tg), while only a change in the baseline of the ΔCp vs T curve is observed for heating rate (β) > 5 K min-1, consistent with a glass transition, a clear peak for β ≤ 5 K min-1 and the rapid reduction in the ΔCp value from the former to the latter rate correspond to an order-disorder transition and a transition from ergodic to non-ergodic behaviour. The ln β vs 1000/T curve for the glass transition shows convex Arrhenius behaviour that can be explained very well by a purely entropic activation barrier [Dan et al., Eur. Phys. Lett. 108, 36007 (2014)]. Fourier transform infrared spectroscopy indicates sudden freezing of the out-of-plane distortion vibrations of the benzene rings around the glass transition temperature and a considerable red shift indicating enhanced coplanarity of the benzene rings and, consequently, enhancement in the molecular ordering compared to room temperature. We further provide a direct experimental evidence of the non-equilibrium nature of the N-I transition through the dependence of this transition temperature (TNI) and associated enthalpy change (ΔH) on the initial temperature (at fixed β-values) for the DSC scans. A plausible qualitative explanation based on Mesquita's extension of Landau-deGennes theory [O. N. de Mesquita, Braz. J. Phys. 28, 257 (1998)] has been put forward. The change in the molecular ordering from nematic to isotropic phase has been investigated through fluorescence anisotropy measurements where the order parameter, quantified by the

  2. Non-equilibrium phase transitions in a liquid crystal.

    PubMed

    Dan, K; Roy, M; Datta, A

    2015-09-01

    The present manuscript describes kinetic behaviour of the glass transition and non-equilibrium features of the "Nematic-Isotropic" (N-I) phase transition of a well known liquid crystalline material N-(4-methoxybenzylidene)-4-butylaniline from the effects of heating rate and initial temperature on the transitions, through differential scanning calorimetry (DSC), Fourier transform infrared and fluorescence spectroscopy. Around the vicinity of the glass transition temperature (Tg), while only a change in the baseline of the ΔCp vs T curve is observed for heating rate (β) > 5 K min(-1), consistent with a glass transition, a clear peak for β ≤ 5 K min(-1) and the rapid reduction in the ΔCp value from the former to the latter rate correspond to an order-disorder transition and a transition from ergodic to non-ergodic behaviour. The ln β vs 1000/T curve for the glass transition shows convex Arrhenius behaviour that can be explained very well by a purely entropic activation barrier [Dan et al., Eur. Phys. Lett. 108, 36007 (2014)]. Fourier transform infrared spectroscopy indicates sudden freezing of the out-of-plane distortion vibrations of the benzene rings around the glass transition temperature and a considerable red shift indicating enhanced coplanarity of the benzene rings and, consequently, enhancement in the molecular ordering compared to room temperature. We further provide a direct experimental evidence of the non-equilibrium nature of the N-I transition through the dependence of this transition temperature (TNI) and associated enthalpy change (ΔH) on the initial temperature (at fixed β-values) for the DSC scans. A plausible qualitative explanation based on Mesquita's extension of Landau-deGennes theory [O. N. de Mesquita, Braz. J. Phys. 28, 257 (1998)] has been put forward. The change in the molecular ordering from nematic to isotropic phase has been investigated through fluorescence anisotropy measurements where the order parameter, quantified by the

  3. 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.

  4. Experimental approaches for studying non-equilibrium atmospheric plasma jets

    SciTech Connect

    Shashurin, A.; Keidar, M.

    2015-12-15

    This work reviews recent research efforts undertaken in the area non-equilibrium atmospheric plasma jets with special focus on experimental approaches. Physics of small non-equilibrium atmospheric plasma jets operating in kHz frequency range at powers around few Watts will be analyzed, including mechanism of breakdown, process of ionization front propagation, electrical coupling of the ionization front with the discharge electrodes, distributions of excited and ionized species, discharge current spreading, transient dynamics of various plasma parameters, etc. Experimental diagnostic approaches utilized in the field will be considered, including Rayleigh microwave scattering, Thomson laser scattering, electrostatic streamer scatterers, optical emission spectroscopy, fast photographing, etc.

  5. Experimental Determination of Equilibrium and Non-equilibrium Thermodynamic Propertiesof Natural Porous Media.

    NASA Astrophysics Data System (ADS)

    Peluso, F.; Arienzo, I.

    Experimental investigation of the behavior of porous media is a field of interest of modern non-equilibrium thermodynamics. In the frame of a multi-disciplinary re- search project we are performing in our laboratory experimental tests to measure equilibrium and nonequilibrium thermodynamic properties of natural porous media. Aim of our study is to characterize some stone samples and to verify whether a mass transport due to coupled pressure and temperature gradients (thermo-mechanic) is ap- preciable in this kind of porous medium. We have designed an apparatus that allows to measure the volume flux across a porous sample at various, predefined pressures and temperatures, both in isothermal and non isothermal conditions. A mechanical piston compels a liquid to flow through the sample, previously saturated under vacuum with the same fluid. Knowing the geometrical dimensions of the stone, the volume flux is estimated by measuring the time needed to a known amount of liquid to flow across the sample. Measurements have been performed in isothermal conditions at various temperatures and in non-isothermal conditions. Non-isothermal measurements have been performed both in unsteady and steady-state thermal conditions. Before to be undergone to a measurement cycle, samples are dried and weighted. Then they are sat- urated under vacuum with pure distilled water and weighted once again. By difference between the two measurements, porosity is determined. In all examined samples the volume flux has been found linear with respect to the applied pressure at the various temperatures. The values of volume flux in unsteady thermal conditions are consid- erably higher than the one obtained at the same pressure in isothermal conditions at the higher temperature (T=+45rC). This could be the evidence of a thermo-mechanic effect, pushing the water from hot to cold. Once the steady thermal state is reached, however, this effect disappears. Only measurements performed in unsteady thermal

  6. Equilibrium and non-equilibrium cluster phases in colloids with competing interactions.

    PubMed

    Mani, Ethayaraja; Lechner, Wolfgang; Kegel, Willem K; Bolhuis, Peter G

    2014-07-01

    The phase behavior of colloids that interact via competing interactions - short-range attraction and long-range repulsion - is studied by computer simulation. In particular, for a fixed strength and range of repulsion, the effect of the strength of an attractive interaction (ε) on the phase behavior is investigated at various colloid densities (ρ). A thermodynamically stable equilibrium colloidal cluster phase, consisting of compact crystalline clusters, is found below the fluid-solid coexistence line in the ε-ρ parameter space. The mean cluster size is found to linearly increase with the colloid density. At large ε and low densities, and at small ε and high densities, a non-equilibrium cluster phase, consisting of elongated Bernal spiral-like clusters, is observed. Although gelation can be induced either by increasing ε at constant density or vice versa, the gelation mechanism is different in either route. While in the ρ route gelation occurs via a glass transition of compact clusters, gelation in the ε route is characterized by percolation of elongated clusters. This study both provides the location of equilibrium and non-equilibrium cluster phases with respect to the fluid-solid coexistence, and reveals the dependencies of the gelation mechanism on the preparation route.

  7. Equilibrium structure of gas phase o-benzyne

    NASA Astrophysics Data System (ADS)

    Groner, Peter; Kukolich, Stephen G.

    2006-01-01

    An equilibrium structure has been derived for o-benzyne from experimental rotational constants of seven isotopomers and vibration-rotation constants calculated from MP2 (full)/6-31G(d) quadratic and cubic force fields. In the case of benzene, this method yields results that are in excellent agreement with those obtained from high quality ab initio force fields. The ab initio-calculated vibrational averaging corrections were applied to the measured A0, B0 and C0 rotational constants and the resulting experimental, near-equilibrium, rotational constants were used in a least squares fit to determine the approximate equilibrium structural parameters. The C-C bond lengths for this equilibrium structure of o-benzyne are, beginning with the formal triple bond (C 1-C 2): 1.255, 1.383, 1.403 and 1.405 Å. The bond angles obtained are in good agreement with most of the recent ab initio predictions.

  8. Observables of non-equilibrium phase transition⋆

    NASA Astrophysics Data System (ADS)

    Tomášik, Boris; Schulc, Martin; Melo, Ivan; Kopečná, Renata

    2016-08-01

    A rapidly expanding fireball which undergoes first-order phase transition will supercool and proceed via spinodal decomposition. Hadrons are produced from the individual fragments as well as the left-over matter filling the space between them. Emission from fragments should be visible in rapidity correlations, particularly of protons. In addition to that, even within narrow centrality classes, rapidity distributions will be fluctuating from one event to another in case of fragmentation. This can be identified with the help of the Kolmogorov-Smirnov test. Finally, we present a method which allows to sort events with varying rapidity distributions, in such a way that events with similar rapidity histograms are grouped together.

  9. Phase Equilibrium Investigations of Planetary Materials

    NASA Technical Reports Server (NTRS)

    Grove, T. L.

    1997-01-01

    This grant provided funds to carry out experimental studies designed to illuminate the conditions of melting and chemical differentiation that has occurred in planetary interiors. Studies focused on the conditions of mare basalt generation in the moon's interior and on processes that led to core formation in the Shergottite Parent Body (Mars). Studies also examined physical processes that could lead to the segregation of metal-rich sulfide melts in an olivine-rich solid matrix. The major results of each paper are discussed below and copies of the papers are attached as Appendix I.

  10. Microrheology close to an equilibrium phase transition

    SciTech Connect

    Reinhardt, J.; Scacchi, A.; Brader, J. M.

    2014-04-14

    We investigate the microstructural and microrheological response to a tracer particle of a two-dimensional colloidal suspension under thermodynamic conditions close to a liquid-gas phase boundary. On the liquid side of the binodal, increasing the velocity of the (repulsive) tracer leads to the development of a pronounced cavitation bubble, within which the concentration of colloidal particles is strongly depleted. The tendency of the liquid to cavitate is characterized by a dimensionless “colloidal cavitation” number. On the gas side of the binodal, a pulled (attractive) tracer leaves behind it an extended trail of colloidal liquid, arising from downstream advection of a wetting layer on its surface. For both situations the velocity dependent friction is calculated.

  11. Uncertainty of mantle geophysical properties computed from phase equilibrium models

    NASA Astrophysics Data System (ADS)

    Connolly, J. A. D.; Khan, A.

    2016-05-01

    Phase equilibrium models are used routinely to predict geophysically relevant mantle properties. A limitation of this approach is that nonlinearity of the phase equilibrium problem precludes direct assessment of the resultant uncertainties. To overcome this obstacle, we stochastically assess uncertainties along self-consistent mantle adiabats for pyrolitic and basaltic bulk compositions to 2000 km depth. The dominant components of the uncertainty are the identity, composition and elastic properties of the minerals. For P wave speed and density, the latter components vary little, whereas the first is confined to the upper mantle. Consequently, P wave speeds, densities, and adiabatic temperatures and pressures predicted by phase equilibrium models are more uncertain in the upper mantle than in the lower mantle. In contrast, uncertainties in S wave speeds are dominated by the uncertainty in shear moduli and are approximately constant throughout the model depth range.

  12. Effect of organic matters on CO2 hydrate phase equilibrium conditions in Na-montmorillonite clay

    NASA Astrophysics Data System (ADS)

    Park, T.; Kyung, D.; Lee, W.

    2013-12-01

    Formation of gas hydrates provides an attractive idea for storing greenhouse gases in a long-term stable geological formation. Since the phase equilibrium conditions of gas hydrates indicate the stability of hydrates, estimation of the phase equilibrium conditions of gas hydrates in marine geological conditions is necessary. In this study, we have identified the effects of organic matters (glycine, glucose, and urea) and solid surface (montmorillonite (MMT)) on the three-phase (liquid-hydrate-vapor) equilibrium conditions of CO2 hydrate. CO2 phase equilibrium experiments were conducted using 0.5mol% organic matter solutions with and without 10g soil mineral were experimentally conducted. Addition of organic matters shifted the phase equilibrium conditions of CO2 hydrate to the higher pressure or lower pressure region because of higher competition of water molecules due to the dissolved organic matters. Presence of MMT also leaded to the higher equilibrium pressure due to the interaction of cations with water molecules. By addition of organic matters to the clay suspension, the hydrate phase equilibrium conditions were less inhibited compared to those of MMT and organic matters independently. The diminished magnitudes by addition of organic matters to the clay suspension (MMT > MMT+urea > MMT+glycine > MMT+glucose > DIW) were different to the order of inhibition degree without MMT (Glucose > glycine > urea > DIW). X-ray diffraction (XRD), scanning electron microscope (SEM), and ion chromatography (IC) analysis were conducted to support the hypothesis that the organic matters interact with cations in MMT interlayer space, and leads to the less inhibition of phase equilibrium conditions. The present study provides basic information for the formation and dissociation of CO2 hydrates in the geological formation when sequestering CO2 as a form of CO2 hydrate.

  13. Dynamic equilibrium dissolution of complex nonaqueous phase liquid mixtures into the aqueous phase.

    PubMed

    Schluep, Mathias; Gälli, René; Imboden, Dieter M; Zeyer, Josef

    2002-07-01

    Human health risks posed by hazardous substances seeping from a pool of nonaqueous phase liquids (NAPLs) into groundwater change over time because the more soluble compounds such as benzene, toluene, ethylbenzene, and xylene (BTEX) dissolve faster into the aqueous phase than less soluble compounds such as polycyclic aromatic hydrocarbons (PAH). Long-term dissolution from diesel fuel into the aqueous phase was determined experimentally in a continuous flow-through system using the slow-stirring method. The data obtained are interpreted using a dynamic equilibrium dissolution model based on Raoult's law. The predicted temporal development of aqueous concentrations are in good agreement with the experimental results. When a compound in the NAPL approaches complete depletion, a tailing behavior is observed, which is assigned to nonequilibrium effects, such as mass transfer limitations in the NAPL phase. The model predicted an increase of the mean molar mass of the diesel fuel of 1.5% over the entire experimental period. It should be noted that, if the dissolution process were to proceed further, the change in the mean molar mass could become significant and render the simple model inaccurate. Yet the simple model supports the assessment of initial action after a contamination event as well as the planning of long-term remedial strategies. PMID:12109733

  14. Dynamic equilibrium dissolution of complex nonaqueous phase liquid mixtures into the aqueous phase.

    PubMed

    Schluep, Mathias; Gälli, René; Imboden, Dieter M; Zeyer, Josef

    2002-07-01

    Human health risks posed by hazardous substances seeping from a pool of nonaqueous phase liquids (NAPLs) into groundwater change over time because the more soluble compounds such as benzene, toluene, ethylbenzene, and xylene (BTEX) dissolve faster into the aqueous phase than less soluble compounds such as polycyclic aromatic hydrocarbons (PAH). Long-term dissolution from diesel fuel into the aqueous phase was determined experimentally in a continuous flow-through system using the slow-stirring method. The data obtained are interpreted using a dynamic equilibrium dissolution model based on Raoult's law. The predicted temporal development of aqueous concentrations are in good agreement with the experimental results. When a compound in the NAPL approaches complete depletion, a tailing behavior is observed, which is assigned to nonequilibrium effects, such as mass transfer limitations in the NAPL phase. The model predicted an increase of the mean molar mass of the diesel fuel of 1.5% over the entire experimental period. It should be noted that, if the dissolution process were to proceed further, the change in the mean molar mass could become significant and render the simple model inaccurate. Yet the simple model supports the assessment of initial action after a contamination event as well as the planning of long-term remedial strategies.

  15. Non-equilibrium quantum phase transition via entanglement decoherence dynamics

    NASA Astrophysics Data System (ADS)

    Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

    2016-10-01

    We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained.

  16. Non-equilibrium quantum phase transition via entanglement decoherence dynamics

    PubMed Central

    Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

    2016-01-01

    We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained. PMID:27713556

  17. Phase equilibrium behavior of the carbon dioxide + benzophenone binary system

    SciTech Connect

    Tarantino, D.E.; Kohn, J.P.; Brennecke, J.F. . Dept. of Chemical Engineering)

    1994-01-01

    Phase equilibrium behavior of various binary CO[sub 2] + hydrocarbon mixtures has been studied by many researchers, providing data which are useful in the design of economically attractive separation processes using carbon dioxide as a solvent. Pressure, liquid-phase composition, and liquid-phase molar volumes are presented for the binary vapor-liquid system CO[sub 2] + benzophenone at 25, 35, and 50 C. Also, pressure, liquid-phase compositions, and liquid-phase molar volumes on the S[sub 1]-L[sub 1]-V curve and L[sub 1]-L[sub 2]-V curve are presented. The termination points of these loci are located and characterized.

  18. Modeling of gamma/gamma-prime phase equilibrium in the nickel-aluminum system

    NASA Technical Reports Server (NTRS)

    Sanchez, J. M.; Barefoot, J. R.; Jarrett, R. N.; Tien, J. K.

    1984-01-01

    A theoretical model is proposed for the determination of phase equilibrium in alloys, taking into consideration dissimilar lattice parameters. Volume-dependent pair interactions are introduced by means of phenomenological Lennard-Jones potentials and the configurational entropy of the system is treated in the tetrahedron approximation of the cluster variation method. The model is applied to the superalloy-relevant, nickel-rich, gamma/gamma-prime phase region of the Ni-Al phase diagram. The model predicts reasonable values for the lattice parameters and the enthalpy of formation as a function of composition, and the calculated phase diagram closely approximates the experimental diagram.

  19. Primordial Magnetic Fields from Out of Equilibrium Cosmological Phase Transitions

    SciTech Connect

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

    2005-09-28

    The universe cools down monotonically following its expansion. This generates a sequence of phase transitions. If a second order phase transition happens during the radiation dominated era with a charged order parameter, spinodal unstabilities generate large numbers of charged particles. These particles hence produce magnetic fields. We use out of equilibrium field theory methods to study the dynamics in a mean field or large N setup. The dynamics after the transition features two distinct stages: a spinodal regime dominated by linear long-wavelength instabilities, and a scaling stage in which the non-linearities and backreaction of the scalar fields are dominant. This second stage describes the growth of horizon sized domains. We implement a formulation based on the non-equilibrium Schwinger-Dyson equations to obtain the spectrum of magnetic fields that includes the dissipative effects of the plasma. We find that large scale magnetogenesis is efficient during the scaling regime. Charged scalar field fluctuations with wavelengths of the order of the Hubble radius induce large scale magnetogenesis via loop effects. The leading processes are: pair production, pair annihilation and low energy bremsstrahlung, these processes while forbidden in equilibrium are allowed strongly out of equilibrium. The ratio between the energy density on scales larger than L and that in the background radiation r(L,T) {rho}B(L,T)/{rho}cmb(T) is r(L,T) {approx} 10-34 at the Electroweak scale and r(L,T) {approx} 10-14 at the QCD scale for L {approx} 1 Mpc. The resulting spectrum is insensitive to the magnetic diffusion length and equipartition between electric and magnetic fields does not hold. We conjecture that a similar mechanism could be operative after the QCD chiral phase transition.

  20. Biological Implications of Dynamical Phases in Non-equilibrium Networks

    NASA Astrophysics Data System (ADS)

    Murugan, Arvind; Vaikuntanathan, Suriyanarayanan

    2016-03-01

    Biology achieves novel functions like error correction, ultra-sensitivity and accurate concentration measurement at the expense of free energy through Maxwell Demon-like mechanisms. The design principles and free energy trade-offs have been studied for a variety of such mechanisms. In this review, we emphasize a perspective based on dynamical phases that can explain commonalities shared by these mechanisms. Dynamical phases are defined by typical trajectories executed by non-equilibrium systems in the space of internal states. We find that coexistence of dynamical phases can have dramatic consequences for function vs free energy cost trade-offs. Dynamical phases can also provide an intuitive picture of the design principles behind such biological Maxwell Demons.

  1. Phase diagram of KHF2 and non-equilibrium effects

    NASA Technical Reports Server (NTRS)

    Hobson, M. C.; Kellner, J. D.

    1978-01-01

    The equilibrium diagram for the KHF2-H2O system was constructed from cooling and heating curves for the compositions between 5 wt% and 40 wt% KHF2 and the results are shown. The phase diagrams shown is typical of that of a two component system with miscible liquid phases and whole solid phases consist of pure components. A eutectic point was found at approximately 15% KHF2 which remains completely liquid down to a temperature of -9.0 C. No hydrate formation was observed and no anomalous behavior such as the occurrence of solid transitions or metastable states was observed. The effect of rapid freezing on the equilibrium diagram did not appear, and cooling curves exhibited only one halt. Also, at rapid freezing rates, the supercooling of the solutions was smaller than those observed at the slow cooling rates. The existence of a eutectic composition and the slow rate of dissolution of the salt are used to interpret heat absorption behavior in practical applications of the KHF2-H2O system.

  2. Optical Properties in Non-equilibrium Phase Transitions

    SciTech Connect

    Ao, T; Ping, Y; Widmann, K; Price, D F; Lee, E; Tam, H; Springer, P T; Ng, A

    2006-01-05

    An open question about the dynamical behavior of materials is how phase transition occurs in highly non-equilibrium systems. One important class of study is the excitation of a solid by an ultrafast, intense laser. The preferential heating of electrons by the laser field gives rise to initial states dominated by hot electrons in a cold lattice. Using a femtosecond laser pump-probe approach, we have followed the temporal evolution of the optical properties of such a system. The results show interesting correlation to non-thermal melting and lattice disordering processes. They also reveal a liquid-plasma transition when the lattice energy density reaches a critical value.

  3. Effect of an equilibrium phase transition on multiphase transport in relativistic heavy ion collisions

    SciTech Connect

    Yu Meiling; Du Jiaxin; Liu Lianshou

    2006-10-15

    The hadronization scheme for parton transport in relativistic heavy ion collisions is considered in detail. It is pointed out that the traditional scheme for particles being freezed out one by one leads to serious problem on unreasonable long lifetime of partons. A collective phase transition following a supercooling is implemented in a simple way. It turns out that the modified model with a sudden phase transition is able to reproduce the experimental longitudinal distributions of final state particles better than the original one does. The encouraging results indicate that equilibrium phase transition should be taken into proper account in parton transport models for relativistic heavy ion collisions.

  4. Some phase equilibrium systematics of lherzolite melting: I

    NASA Astrophysics Data System (ADS)

    Longhi, John

    2002-03-01

    New piston-cylinder experiments constrain the compositions of a series of synthetic picritic liquids that are in equilibrium with forsteritic olivine, orthopyroxene, clinopyroxene, and garnet or spinel from 2.4 to 3.4 Gpa. Mass balance calculations show that two of the liquid + crystal assemblages are consistent with those expected by 4.4 and 1.6 wt % anhydrous partial melting of a peridotite generally similar in composition to estimates of depleted upper mantle (DPUM). The liquids in these runs contain <=2.0 wt % Na2O. Lherzolitic liquids with higher concentrations of Na2O have negative mass balance coefficients, regardless of Mg', implying that there is a limit of ~2 wt % Na2O in anhydrous partial melts of peridotites with ~0.3 wt % bulk Na2O in the upper garnet-lherzolite stability field. Examination of liquidus equilibria in the NCMAS system demonstrates that coupling of Na2O and SiO2 concentrations in liquids saturated with lherzolite assemblages permits high-Na2O, high-SiO2 melts at pressures ~1.0 GPa, whereas only high-Na2O, low-SiO2 melts are possible in the garnet-lherzolite stability field. Because the bulk partition coefficient for Na2O increases with pressure, the concentration of Na2O in batch melts of the same percent will necessarily decrease with pressure. Calculations of low-degree anhydrous melting of DPUM with a revised melting model, BATCH, indicate that the Na2O concentration decreases with increasing pressure more rapidly than in previous models. Thus, for example, 1% melting of lherzolite with Na2O bulk concentration typical of estimated terrestrial mantle (~0.3 wt %), can produce a liquid with ~6 wt % Na2O at 1.0 GPa but only ~2% Na2O at 3.0 Gpa. In calculated melts of the DPUM and PUM compositions at 1.0 Gpa, the TiO2 concentration decreases between 10 and 1% melting in response to an increase inDTiO2cpx, consistent reported experimental observations. The increase in DTiO2cpx appears to be a response to increasing alkalis in the melt

  5. Off-equilibrium photon production during the chiral phase transition

    SciTech Connect

    Michler, Frank; Hees, Hendrik van; Dietrich, Dennis D.; Leupold, Stefan; Greiner, Carsten

    2013-09-15

    In the early stage of ultrarelativistic heavy-ion collisions chiral symmetry is restored temporarily. During this so-called chiral phase transition, the quark masses change from their constituent to their bare values. This mass shift leads to the spontaneous non-perturbative creation of quark–antiquark pairs, which effectively contributes to the formation of the quark–gluon plasma. We investigate the photon production induced by this creation process. We provide an approach that eliminates possible unphysical contributions from the vacuum polarization and renders the resulting photon spectra integrable in the ultraviolet domain. The off-equilibrium photon numbers are of quadratic order in the perturbative coupling constants while a thermal production is only of quartic order. Quantitatively, we find, however, that for the most physical mass-shift scenarios and for photon momenta larger than 1 GeV the off-equilibrium processes contribute less photons than the thermal processes. -- Highlights: •We investigate first-order photon emission arising from the chiral mass shift. •We provide an ansatz eliminating possible unphysical vacuum contributions. •Our ansatz leads to photon spectra being integrable in the ultraviolet domain.

  6. Protein accumulation in the endoplasmic reticulum as a non-equilibrium phase transition.

    PubMed

    Budrikis, Zoe; Costantini, Giulio; La Porta, Caterina A M; Zapperi, Stefano

    2014-01-01

    Several neurological disorders are associated with the aggregation of aberrant proteins, often localized in intracellular organelles such as the endoplasmic reticulum. Here we study protein aggregation kinetics by mean-field reactions and three dimensional Monte carlo simulations of diffusion-limited aggregation of linear polymers in a confined space, representing the endoplasmic reticulum. By tuning the rates of protein production and degradation, we show that the system undergoes a non-equilibrium phase transition from a physiological phase with little or no polymer accumulation to a pathological phase characterized by persistent polymerization. A combination of external factors accumulating during the lifetime of a patient can thus slightly modify the phase transition control parameters, tipping the balance from a long symptomless lag phase to an accelerated pathological development. The model can be successfully used to interpret experimental data on amyloid-β clearance from the central nervous system. PMID:24722051

  7. Protein accumulation in the endoplasmic reticulum as a non-equilibrium phase transition

    PubMed Central

    Budrikis, Zoe; Costantini, Giulio; La Porta, Caterina A. M.; Zapperi, Stefano

    2014-01-01

    Several neurological disorders are associated with the aggregation of aberrant proteins, often localized in intracellular organelles such as the endoplasmic reticulum. Here we study protein aggregation kinetics by mean-field reactions and three dimensional Monte carlo simulations of diffusion-limited aggregation of linear polymers in a confined space, representing the endoplasmic reticulum. By tuning the rates of protein production and degradation, we show that the system undergoes a non-equilibrium phase transition from a physiological phase with little or no polymer accumulation to a pathological phase characterized by persistent polymerization. A combination of external factors accumulating during the lifetime of a patient can thus slightly modify the phase transition control parameters, tipping the balance from a long symptomless lag phase to an accelerated pathological development. The model can be successfully used to interpret experimental data on amyloid-β clearance from the central nervous system. PMID:24722051

  8. Phase equilibrium data for development of correlations for coal fluids

    SciTech Connect

    Robinson, R.L. Jr.; Gasem, K.A.M.; Darwish, N.A.; Raff, A.M.

    1991-02-01

    The overall objective of the authors' work is to develop accurate predictive methods for representations of vapor-liquid equilibria in systems encountered in coal-conversion processes. The objectives pursued in the present project include: (1) Measurements of binary vapor-liquid phase behavior data for selected solute gases (e.g., C{sub 2}H{sub 6}, CH{sub 4}) in a series of paraffinic, naphthenic, and aromatic hydrocarbon solvents to permit evaluations of interaction parameters in models for phase behavior. Solubilities of the gases in the liquid phase have been determined. (2) Evaluation of existing equations of state and other models for representations of phase behavior in systems of the type studied experimentally; development of new correlation frameworks as needed. (3) Generalization of the interaction parameters for the solutes studied to a wide spectrum of heavy solvents; presentation of final results in formats useful in the design/optimization of coal liquefaction processes.

  9. Non-equilibrium model of two-phase porous media flow with phase change

    NASA Astrophysics Data System (ADS)

    Cueto-Felgueroso, L.; Fu, X.; Juanes, R.

    2014-12-01

    The efficient simulation of multi-phase multi-component flow through geologic porous media is challenging and computationally intensive, yet quantitative modeling of these processes is essential in engineering and the geosciences. Multiphase flow with phase change and complex phase behavior arises in numerous applications, including enhanced oil recovery, steam injection in groundwater remediation, geologic CO2 storage and enhanced geothermal energy systems. A challenge of multiphase compositional simulation is that the number of existing phases varies with position and time, and thus the number of state variables in the saturation-based conservation laws is a function of space and time. The tasks of phase-state identification and determination of the composition of the different phases are performed assuming local thermodynamic equilibrium. Here we investigate a thermodynamically consistent formulation for non-isothermal two-phase flow, in systems where the hypothesis of instantaneous local equilibrium does not hold. Non-equilibrium effects are important in coarse-scale simulations where the assumption of complete mixing in each gridblock is not realistic. We apply our model to steam injection in water-saturated porous media.

  10. Phase equilibrium in a polarized saturated {sup 3}He-{sup 4}He mixture

    SciTech Connect

    Rodrigues, A.; Vermeulen, G.

    1997-07-01

    We present experimental results on the phase equilibrium of a saturated {sup 3}He-{sup 4}He mixture, which has been cooled to a temperature of 10-15 mK and polarized in a {sup 4}He circulating dilution refrigerator to a stationary polarization of 15 %, 7 times higher than the equilibrium polarization in the external field of 7 T. The pressure dependence of the polarization enhancement in the refrigerator shows that the molar susceptibilities of the concentrated and dilute phase of a saturated {sup 3}He-{sup 4}He mixture are equal at p = 2.60 {+-} 0.04 bar. This result affects the Fermi liquid parameters of the dilute phase. The osmotic pressure in the dilute phase has been measured as a function of the polarization of the coexisting concentrated phase up to 15 %. We find that the osmotic pressure at low polarization ( < 7 % ) agrees well with thermodynamics using the new Fermi liquid parameters of the dilute phase.

  11. Phase equilibrium modeling for high temperature metallization on GaAs solar cells

    NASA Technical Reports Server (NTRS)

    Chung, M. A.; Davison, J. E.; Smith, S. R.

    1991-01-01

    Recent trends in performance specifications and functional requirements have brought about the need for high temperature metallization technology to be developed for survivable DOD space systems and to enhance solar cell reliability. The temperature constitution phase diagrams of selected binary and ternary systems were reviewed to determine the temperature and type of phase transformation present in the alloy systems. Of paramount interest are the liquid-solid and solid-solid transformations. Data are being utilized to aid in the selection of electrical contact materials to gallium arsenide solar cells. Published data on the phase diagrams for binary systems is readily available. However, information for ternary systems is limited. A computer model is being developed which will enable the phase equilibrium predictions for ternary systems where experimental data is lacking.

  12. Relevant Models of Equilibrium Structures in One-Phase Regimes of Microemulsions.

    NASA Astrophysics Data System (ADS)

    Edwards, M. E.

    2000-11-01

    Although several studies have focused on equilibrium structures--domains--in one-phase regimes of dilutive microemulsions, the structures have not been completely determined. Here, we review the relevant continuum-statistical and continuum-mechanical models with the ultimate objective of their extension or modification. Presently, the models describe single droplet domains, two interacting droplets or dimer constructions, and thermal fluctuation description. Also, we present the rudiments of an interaction model which considers the undulations of two ellipsoidal droplets. A satisfactory model of equilibrium structures is essential if we are to further elucidate the behavior of microemulsions in various environments, such as, the case of microemulsions being located in a pulsed, external electric field: the phenomenon of static electro-optical Kerr effect. Currently, variations exist between relevant models and experimental results.

  13. Prediction of phase equilibrium and hydration free energy of carboxylic acids by Monte Carlo simulations.

    PubMed

    Ferrando, Nicolas; Gedik, Ibrahim; Lachet, Véronique; Pigeon, Laurent; Lugo, Rafael

    2013-06-13

    In this work, a new transferable united-atom force field has been developed to predict phase equilibrium and hydration free energy of carboxylic acids. To take advantage of the transferability of the AUA4 force field, all Lennard-Jones parameters of groups involved in the carboxylic acid chemical function are reused from previous parametrizations of this force field. Only a unique set of partial electrostatic charges is proposed to reproduce the experimental gas phase dipole moment, saturated liquid densities and vapor pressures. Phase equilibrium properties of various pure carboxylic acids (acetic acid, propanoic acid, butanoic acid, pentanoic acid, hexanoic acid) and one diacid (1,5-pentanedioic) are studied through Monte Carlo simulations in the Gibbs ensemble. A good accuracy is obtained for pure compound saturated liquid densities and vapor pressures (average deviation of 2% and 6%, respectively), as well as for critical points. The vaporization enthalpy is, however, poorly predicted for short acids, probably due to a limitation of the force field to correctly describe the significant dimerization in the vapor phase. Pressure-composition diagrams for two binary mixtures (acetic acid + n-butane and propanoic acid + pentanoic acid) are also computed with a good accuracy, showing the transferability of the proposed force field to mixtures. Hydration free energies are calculated for three carboxylic acids using thermodynamic integration. A systematic overestimation of around 10 kJ/mol is observed compared to experimental data. This new force field parametrized only on saturated equilibrium properties appears insufficient to reach an acceptable precision for this property, and only relative hydration free energies between two carboxylic acids can be correctly predicted. This highlights the limitation of the transferability feature of force fields to properties not included in the parametrization database.

  14. Prediction of phase equilibrium and hydration free energy of carboxylic acids by Monte Carlo simulations.

    PubMed

    Ferrando, Nicolas; Gedik, Ibrahim; Lachet, Véronique; Pigeon, Laurent; Lugo, Rafael

    2013-06-13

    In this work, a new transferable united-atom force field has been developed to predict phase equilibrium and hydration free energy of carboxylic acids. To take advantage of the transferability of the AUA4 force field, all Lennard-Jones parameters of groups involved in the carboxylic acid chemical function are reused from previous parametrizations of this force field. Only a unique set of partial electrostatic charges is proposed to reproduce the experimental gas phase dipole moment, saturated liquid densities and vapor pressures. Phase equilibrium properties of various pure carboxylic acids (acetic acid, propanoic acid, butanoic acid, pentanoic acid, hexanoic acid) and one diacid (1,5-pentanedioic) are studied through Monte Carlo simulations in the Gibbs ensemble. A good accuracy is obtained for pure compound saturated liquid densities and vapor pressures (average deviation of 2% and 6%, respectively), as well as for critical points. The vaporization enthalpy is, however, poorly predicted for short acids, probably due to a limitation of the force field to correctly describe the significant dimerization in the vapor phase. Pressure-composition diagrams for two binary mixtures (acetic acid + n-butane and propanoic acid + pentanoic acid) are also computed with a good accuracy, showing the transferability of the proposed force field to mixtures. Hydration free energies are calculated for three carboxylic acids using thermodynamic integration. A systematic overestimation of around 10 kJ/mol is observed compared to experimental data. This new force field parametrized only on saturated equilibrium properties appears insufficient to reach an acceptable precision for this property, and only relative hydration free energies between two carboxylic acids can be correctly predicted. This highlights the limitation of the transferability feature of force fields to properties not included in the parametrization database. PMID:23697338

  15. Phase equilibrium and intermediate phases in the Eu-Sb system

    SciTech Connect

    Abdusalyamova, M.N.

    2011-10-15

    Rapid heating rate thermal analysis, X-ray diffraction, fluorescence spectrometry, and differential dissolution method were used to study the high-temperature phase equilibrium in the Eu-Sb system within the composition range between 37 and 96 at% Sb. The techniques were effective in determination of the vapor-solid-liquid equilibrium since intermediate phases except Eu{sub 4}Sb{sub 3} evaporated incongruently after melting. A thermal procedure was developed to determine the liquidus and solidus lines of the T-x diagram. Six stable phases were identified: two phases, EuSb{sub 2} and Eu{sub 4}Sb{sub 3}, melt congruently at 1045{+-}10 deg. C and 1600{+-}15 deg. C, the Eu{sub 2}Sb{sub 3}, Eu{sub 11}Sb{sub 10}, Eu{sub 5}Sb{sub 4}, and Eu{sub 5}Sb{sub 3} phases melt incongruently at 850{+-}8 deg. C, 950{+-}10 deg. C, 1350{+-}15 deg. C, and 1445{+-}15 deg. C, respectively. The exact composition shifting of Sb-rich decomposable phases towards Eu{sub 4}Sb{sub 3}, the most refractory compound, was determined. The topology of the Eu-Sb phase diagram was considered together with that of the Yb-Sb system. - Graphical abstract: The high-temperature range of the T-x phase diagram for the Eu-Sb system. Highlights: > The phase relations in the Eu-Sb system were studied over a large composition and temperature scale. > The liquidus and solidus lines of the T-x diagram were well established using effective techniques. > In the system, six binary phases are stable and they melt incongruently except EuSb{sub 2} and Eu{sub 4}Sb{sub 3}. > Incongruent evaporation was found to be typical of all the phases besides Eu{sub 4}Sb{sub 3}.

  16. Disposal phase experimental program plan

    SciTech Connect

    1997-01-31

    The Waste Isolation Pilot Plant (WIPP) facility comprises surface and subsurface facilities, including a repository mined in a bedded salt formation at a depth of 2,150 feet. It has been developed to safely and permanently isolate transuranic (TRU) radioactive wastes in a deep geological disposal site. On April 12, 1996, the DOE submitted a revised Resource Conservation and Recovery Act (RCRA) Part B permit application to the New Mexico Environment Department (NMED). The DOE anticipates receiving an operating permit from the NMED; this permit is required prior to the start of disposal operations. On October 29, 1996, the DOE submitted a Compliance Certification Application (CCA) to the US Environmental Protection Agency (EPA) in accordance with the WIPP land Withdrawal Act (LWA) of 1992 (Public Law 102-579) as amended, and the requirements of Title 40 of the Code of Federal Regulations (40 CFR) Parts 191 and 194. The DOE plans to begin disposal operations at the WIPP in November 1997 following receipt of certification by the EPA. The disposal phase is expected to last for 35 years, and will include recertification activities no less than once every five years. This Disposal Phase Experimental Program (DPEP) Plan outlines the experimental program to be conducted during the first 5-year recertification period. It also forms the basis for longer-term activities to be carried out throughout the 35-year disposal phase. Once the WIPP has been shown to be in compliance with regulatory requirements, the disposal phase gives an opportunity to affirm the compliance status of the WIPP, enhance the operations of the WIPP and the national TRU system, and contribute to the resolution of national and international nuclear waste management technical needs. The WIPP is the first facility of its kind in the world. As such, it provides a unique opportunity to advance the technical state of the art for permanent disposal of long-lived radioactive wastes.

  17. Trace element partitioning behavior of coal gangue-fired CFB plant: experimental and equilibrium calculation.

    PubMed

    Zhang, Yingyi; Nakano, Jinichiro; Liu, Lili; Wang, Xidong; Zhang, Zuotai

    2015-10-01

    Energy recovery is a promising method for coal gangue utilization, during which the prevention of secondary pollution, especially toxic metal emission, is a significant issue in the development of coal gangue utilization. In the present study, investigation into trace element partitioning behavior from a coal gangue-fired power plant in Shanxi province, China, has been conducted. Besides the experimental analysis, thermodynamic equilibrium calculation was also conducted to help the further understanding on the effect of different parameters. Results showed that Hg, As, Be, and Cd were highly volatile elements in the combustion of coal gangue, which were notably enriched in fly ash and may be emitted into the environment via the gas phase. Cr and Mn were mostly non-volatile and were enriched in the bottom ash. Pb, Co, Zn, Cu, and Ni were semi-volatile elements and were enriched in the fly ash to varying degrees. Equilibrium calculations show that the air/fuel ratio and the presence of Cl highly affect the element volatility. The presence of mineral phases, such as aluminosilicates, depresses the volatility of elements by chemical immobilization and competition in Cl. The coal gangue, fly ash, and bottom ash all passed the toxicity characteristic leaching procedure (TCLP), and their alkalinity buffers the acidity of the solution and contributes to the low solubility of the trace elements. PMID:26006077

  18. Trace element partitioning behavior of coal gangue-fired CFB plant: experimental and equilibrium calculation.

    PubMed

    Zhang, Yingyi; Nakano, Jinichiro; Liu, Lili; Wang, Xidong; Zhang, Zuotai

    2015-10-01

    Energy recovery is a promising method for coal gangue utilization, during which the prevention of secondary pollution, especially toxic metal emission, is a significant issue in the development of coal gangue utilization. In the present study, investigation into trace element partitioning behavior from a coal gangue-fired power plant in Shanxi province, China, has been conducted. Besides the experimental analysis, thermodynamic equilibrium calculation was also conducted to help the further understanding on the effect of different parameters. Results showed that Hg, As, Be, and Cd were highly volatile elements in the combustion of coal gangue, which were notably enriched in fly ash and may be emitted into the environment via the gas phase. Cr and Mn were mostly non-volatile and were enriched in the bottom ash. Pb, Co, Zn, Cu, and Ni were semi-volatile elements and were enriched in the fly ash to varying degrees. Equilibrium calculations show that the air/fuel ratio and the presence of Cl highly affect the element volatility. The presence of mineral phases, such as aluminosilicates, depresses the volatility of elements by chemical immobilization and competition in Cl. The coal gangue, fly ash, and bottom ash all passed the toxicity characteristic leaching procedure (TCLP), and their alkalinity buffers the acidity of the solution and contributes to the low solubility of the trace elements.

  19. Student Understanding of Liquid-Vapor Phase Equilibrium

    ERIC Educational Resources Information Center

    Boudreaux, Andrew; Campbell, Craig

    2012-01-01

    Student understanding of the equilibrium coexistence of a liquid and its vapor was the subject of an extended investigation. Written assessment questions were administered to undergraduates enrolled in introductory physics and chemistry courses. Responses have been analyzed to document conceptual and reasoning difficulties in sufficient detail to…

  20. The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene.

    PubMed

    Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin

    2016-09-09

    Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties.

  1. The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene

    PubMed Central

    Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin

    2016-01-01

    Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties. PMID:27609305

  2. The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene.

    PubMed

    Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin

    2016-01-01

    Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties. PMID:27609305

  3. The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene

    NASA Astrophysics Data System (ADS)

    Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin

    2016-09-01

    Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties.

  4. Effect of organic matter on CO(2) hydrate phase equilibrium in phyllosilicate suspensions.

    PubMed

    Park, Taehyung; Kyung, Daeseung; Lee, Woojin

    2014-06-17

    In this study, we examined various CO2 hydrate phase equilibria under diverse, heterogeneous conditions, to provide basic knowledge for successful ocean CO2 sequestration in offshore marine sediments. We investigated the effect of geochemical factors on CO2 hydrate phase equilibrium. The three-phase (liquid-hydrate-vapor) equilibrium of CO2 hydrate in the presence of (i) organic matter (glycine, glucose, and urea), (ii) phyllosilicates [illite, kaolinite, and Na-montmorillonite (Na-MMT)], and (iii) mixtures of them was measured in the ranges of 274.5-277.0 K and 14-22 bar. Organic matter inhibited the phase equilibrium of CO2 hydrate by association with water molecules. The inhibition effect decreased in the order: urea < glycine < glucose. Illite and kaolinite (unexpandable clays) barely affected the CO2 hydrate phase equilibrium, while Na-MMT (expandable clay) affected the phase equilibrium because of its interlayer cations. The CO2 hydrate equilibrium conditions, in the illite and kaolinite suspensions with organic matter, were very similar to those in the aqueous organic matter solutions. However, the equilibrium condition in the Na-MMT suspension with organic matter changed because of reduction of its inhibition effect by intercalated organic matter associated with cations in the Na-MMT interlayer.

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

    SciTech Connect

    Choi, Jeong

    2011-01-01

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

  6. Phase Segregation at the Liquid-Air Interface Prior to Liquid-Liquid Equilibrium.

    PubMed

    Bermúdez-Salguero, Carolina; Gracia-Fadrique, Jesús

    2015-08-13

    Binary systems with partial miscibility segregate into two liquid phases when their overall composition lies within the interval defined by the saturation points; out of this interval, there is one single phase, either solvent-rich or solute-rich. In most systems, in the one-phase regions, surface tension decreases with increasing solute concentration due to solute adsorption at the liquid-air interface. Therefore, the solute concentration at the surface is higher than in the bulk, leading to the hypothesis that phase segregation starts at the liquid-air interface with the formation of two surface phases, before the liquid-liquid equilibrium. This phenomenon is called surface segregation and is a step toward understanding liquid segregation at a molecular level and detailing the constitution of fluid interfaces. Surface segregation of aqueous binary systems of alkyl acetates with partial miscibility was theoretically demonstrated by means of a thermodynamic stability test based on energy minimization. Experimentally, the coexistence of two surface regions was verified through Brewster's angle microscopy. The observations were further interpreted with the aid of molecular dynamics simulations, which show the diffusion of the acetates from the bulk toward the liquid-air interface, where acetates aggregate into acetate-rich domains. PMID:26189700

  7. The nuclear liquid-vapor phase transition: Equilibrium between phases or free decay in vacuum?

    SciTech Connect

    Phair, L.; Moretto, L.G.; Elliott, J.B.; Wozniak, G.J.

    2002-11-14

    Recent analyses of multifragmentation in terms of Fisher's model and the related construction of a phase diagram brings forth the problem of the true existence of the vapor phase and the meaning of its associated pressure. Our analysis shows that a thermal emission picture is equivalent to a Fisher-like equilibrium description which avoids the problem of the vapor and explains the recently observed Boltzmann-like distribution of the emission times. In this picture a simple Fermi gas thermometric relation is naturally justified. Low energy compound nucleus emission of intermediate mass fragments is shown to scale according to Fisher's formula and can be simultaneously fit with the much higher energy ISiS multifragmentation data.

  8. The Nuclear Liquid-Vapor Phase Transition: Equilibrium Between Phases Or Free Decay In Vacuum?

    NASA Astrophysics Data System (ADS)

    Phair, L.; Moretto, L. G.; Elliott, J. B.; Wozniak, G. J.

    2003-03-01

    Recent analyses of multifragmentation in terms of Fisher's model and the related construction of a phase diagram brings forth the problem of the true existence of the vapor phase and the meaning of its associated pressure. Our analysis shows that a thermal emission picture is equivalent to a Fisher-like equilibrium description which avoids the problem of the vapor and explains the recently observed Boltzmann-like distribution of the emission times. In this picture a simple Fermi gas thermometric relation is naturally justified. Low energy compound nucleus emission of intermediate mass fragments is shown to scale according to Fisher's formula and can be simultaneously fit with the much higher energy ISiS multifragmentation data.

  9. Dynamic field sampling of airborne organophosphate triesters using solid-phase microextraction under equilibrium and non-equilibrium conditions.

    PubMed

    Isetun, Sindra; Nilsson, Ulrika

    2005-01-01

    A simple setup for dynamic air sampling using a solid-phase microextraction (SPME) device designed for use in the field was evaluated for organophosphate triester vapour under both equilibrium and non-equilibrium conditions. The effects of varying the applied airflows in the sampling device were evaluated in order to optimise the system with respect to the Reynolds number and magnitude of the boundary layer that developed near the surface. Further, the storage stability of the analytes was studied for both capped and uncapped 100-microm PDMS fibres. Organophosphate triesters are utilized on large scales as flame-retardants and/or plasticizers, for instance in upholstered furniture. In indoor working environments these compounds have become common components in the surrounding air. Measurements were performed in a recently furnished working environment and the concentration of tris(2-choropropyl) phosphate was found to be 7 microg m(-3).

  10. An experimental study of trace element partitioning between perovskite, hibonite and melt: Equilibrium values

    NASA Technical Reports Server (NTRS)

    Kennedy, A. K.; Lofgren, G. E.; Wasserburg, G. J.

    1993-01-01

    The presence of perovskite (CATiO3) and hibonite (Ca Al12O19) within different regions of Calcium-, Aluminum-rich Inclusions (CAI) and the trace element concentrations of these minerals in each circumstance, constrain models of precursor formation, nebular condensation, the thermal history of inclusions with relict perovskite and hibonite, and the formation of the Wark-Lovering rim. At present mineral/melt partition coefficient data for hibonite are limited to a few elements in simple experimental systems, or to those derived from hibonite-glass pairs in hibonite/glass microspherules. Similarly, there is only limited data on perovskite D that are applicable to meteorite compositions. Apart from the importance of partitioning studies to meteorite research, D values also are invaluable in the development of thermodynamic models, especially when data is available for a large number of elements that have different ionic charge and radii. In addition, study of the effect of rapid cooling on partitioning is crucial to our understanding of meteorite inclusions. To expand our knowledge of mineral/melt D for perovskite and hibonite, a study was instituted where D values are obtained in both equilibrium and dynamic cooling experiments. As an initial phase of this study mineral/melt D was measured for major elements (Ca, Mg, Al, Ti, and Si), 15 rare earth elements (La-Lu) and 8 other elements (Ba, Sr, U, Th, Nb, Zr, Hf, and Ge) in perovskite and hibonite grown under equilibrium conditions, in bulk compositions that are respectively similar to Compact Type A (CTA) CAI and to a hibonite/glass microspherule. Experimental mixes were doped with REE at 20-50x chondritic (ch) abundances, Ba at 50 ppm, Sr, Hf, Nb, and Zr at 100 ppm and, U and Th at 200 ppm. Trace element abundances were measured with the PANURGE ion microprobe. Major element compositions were obtained by electron microprobe analysis.

  11. Research of Hybrid Three-phase equilibrium Technology

    NASA Astrophysics Data System (ADS)

    Xu, K.; Liu, Z. Z.; Qi, G. Z.; Hou, Y. J.

    2016-08-01

    This paper puts forward a kind of managerial method based on the combination of PPF (passive power filter) and APF (active power filter) for the problem of three-phase current balance in three-phase four-wire system. This method uses two special reactors to filter zero- sequence current and uses APF to filter negative-sequence fundamental current, positive- sequence and negative-sequence harmonic current. It is more effective, reliable and economic. This paper proves feasibility of the method by the simulation results.

  12. Cation disorder and gas phase equilibrium in an YBa 2Cu 3O 7- x superconducting thin film

    NASA Astrophysics Data System (ADS)

    Shin, Dong Chan; Ki Park, Yong; Park, Jong-Chul; Kang, Suk-Joong L.; Yong Yoon, Duk

    1997-02-01

    YBa 2Cu 3O 7- x superconducting thin films have been grown by in situ off-axis rf sputtering with varying oxygen pressure, Ba/Y ratio in a target, and deposition temperature. With decreasing oxygen pressure, increasing Ba/Y ratio, increasing deposition temperature, the critical temperature of the thin films decreased and the c-axis length increased. The property change of films with the variation of deposition variables has been explained by a gas phase equilibrium of the oxidation reaction of Ba and Y. Applying Le Chatelier's principle to the oxidation reaction, we were able to predict the relation of deposition variables and the resultant properties of thin films; the prediction was in good agreement with the experimental results. From the relation between the three deposition variables and gas phase equilibrium, a 3-dimensional processing diagram was introduced. This diagram has shown that the optimum deposition condition of YBa 2Cu 3O 7- x thin films is not a fixed point but can be varied. The gas phase equilibrium can also be applied to the explanation of previous results that good quality films were obtained at low deposition temperature using active species, such as O, O 3, and O 2+.

  13. The Sulfur-Iodine Cycle: Process Analysis and Design Using Comprehensive Phase Equilibrium Measurements and Modeling

    SciTech Connect

    Thies, Mark C.; O'Connell, J. P.; Gorensek, Maximilian B.

    2010-01-10

    Of the 100+ thermochemical hydrogen cycles that have been proposed, the Sulfur-Iodine (S-I) Cycle is a primary target of international interest for the centralized production of hydrogen from nuclear power. However, the cycle involves complex and highly nonideal phase behavior at extreme conditions that is only beginning to be understood and modeled for process simulation. The consequence is that current designs and efficiency projections have large uncertainties, as they are based on incomplete data that must be extrapolated from property models. This situation prevents reliable assessment of the potential viability of the system and, even more, a basis for efficient process design. The goal of this NERI award (05-006) was to generate phase-equilibrium data, property models, and comprehensive process simulations so that an accurate evaluation of the S-I Cycle could be made. Our focus was on Section III of the Cycle, where the hydrogen is produced by decomposition of hydroiodic acid (HI) in the presence of water and iodine (I2) in a reactive distillation (RD) column. The results of this project were to be transferred to the nuclear hydrogen community in the form of reliable flowsheet models for the S-I process. Many of the project objectives were achieved. At Clemson University, a unique, tantalum-based, phase-equilibrium apparatus incorporating a view cell was designed and constructed for measuring fluid-phase equilibria for mixtures of iodine, HI, and water (known as HIx) at temperatures to 350 °C and pressures to 100 bar. Such measurements were of particular interest for developing a working understanding of the expected operation of the RD column in Section III. The view cell allowed for the IR observation and discernment of vapor-liquid (VL), liquid-liquid, and liquid-liquid-vapor (LLVE) equilibria for HIx systems. For the I2-H2O system, liquid-liquid equilibrium (LLE) was discovered to exist at temperatures up to 310-315 °C, in contrast to the models and

  14. An experimental X band phased array

    NASA Astrophysics Data System (ADS)

    Rao, N. P. R.; Limaye, K. U.; Ramalingam, R. P.; Gangadharan, T. S.; Bhandopadhyay, G.; Deshpande, P. A.

    1983-10-01

    The details of an X band experimental 11 x 11 element Phased Array Antenna of phased lens configuration with a monopulse space feed developed at LRDE are presented. The studies carried and the results obtained on collimation, beam steering, pattern variation with scan, array operation in two-dimensional search, dedicated track and track while scan (TWS) are also given.

  15. On the effectiveness of nature-inspired metaheuristic algorithms for performing phase equilibrium thermodynamic calculations.

    PubMed

    Fateen, Seif-Eddeen K; Bonilla-Petriciolet, Adrian

    2014-01-01

    The search for reliable and efficient global optimization algorithms for solving phase stability and phase equilibrium problems in applied thermodynamics is an ongoing area of research. In this study, we evaluated and compared the reliability and efficiency of eight selected nature-inspired metaheuristic algorithms for solving difficult phase stability and phase equilibrium problems. These algorithms are the cuckoo search (CS), intelligent firefly (IFA), bat (BA), artificial bee colony (ABC), MAKHA, a hybrid between monkey algorithm and krill herd algorithm, covariance matrix adaptation evolution strategy (CMAES), magnetic charged system search (MCSS), and bare bones particle swarm optimization (BBPSO). The results clearly showed that CS is the most reliable of all methods as it successfully solved all thermodynamic problems tested in this study. CS proved to be a promising nature-inspired optimization method to perform applied thermodynamic calculations for process design. PMID:24967430

  16. Non-equilibrium phase transition in mesoscopic biochemical systems: from stochastic to nonlinear dynamics and beyond.

    PubMed

    Ge, Hao; Qian, Hong

    2011-01-01

    A theory for an non-equilibrium phase transition in a driven biochemical network is presented. The theory is based on the chemical master equation (CME) formulation of mesoscopic biochemical reactions and the mathematical method of large deviations. The large deviations theory provides an analytical tool connecting the macroscopic multi-stability of an open chemical system with the multi-scale dynamics of its mesoscopic counterpart. It shows a corresponding non-equilibrium phase transition among multiple stochastic attractors. As an example, in the canonical phosphorylation-dephosphorylation system with feedback that exhibits bistability, we show that the non-equilibrium steady-state (NESS) phase transition has all the characteristics of classic equilibrium phase transition: Maxwell construction, a discontinuous first-derivative of the 'free energy function', Lee-Yang's zero for a generating function and a critical point that matches the cusp in nonlinear bifurcation theory. To the biochemical system, the mathematical analysis suggests three distinct timescales and needed levels of description. They are (i) molecular signalling, (ii) biochemical network nonlinear dynamics, and (iii) cellular evolution. For finite mesoscopic systems such as a cell, motions associated with (i) and (iii) are stochastic while that with (ii) is deterministic. Both (ii) and (iii) are emergent properties of a dynamic biochemical network.

  17. Non-equilibrium phase transition in mesoscopic biochemical systems: from stochastic to nonlinear dynamics and beyond

    PubMed Central

    Ge, Hao; Qian, Hong

    2011-01-01

    A theory for an non-equilibrium phase transition in a driven biochemical network is presented. The theory is based on the chemical master equation (CME) formulation of mesoscopic biochemical reactions and the mathematical method of large deviations. The large deviations theory provides an analytical tool connecting the macroscopic multi-stability of an open chemical system with the multi-scale dynamics of its mesoscopic counterpart. It shows a corresponding non-equilibrium phase transition among multiple stochastic attractors. As an example, in the canonical phosphorylation–dephosphorylation system with feedback that exhibits bistability, we show that the non-equilibrium steady-state (NESS) phase transition has all the characteristics of classic equilibrium phase transition: Maxwell construction, a discontinuous first-derivative of the ‘free energy function’, Lee–Yang's zero for a generating function and a critical point that matches the cusp in nonlinear bifurcation theory. To the biochemical system, the mathematical analysis suggests three distinct timescales and needed levels of description. They are (i) molecular signalling, (ii) biochemical network nonlinear dynamics, and (iii) cellular evolution. For finite mesoscopic systems such as a cell, motions associated with (i) and (iii) are stochastic while that with (ii) is deterministic. Both (ii) and (iii) are emergent properties of a dynamic biochemical network. PMID:20466813

  18. A Simple System for Observing Dynamic Phase Equilibrium via an Inquiry-Based Laboratory or Demonstration

    ERIC Educational Resources Information Center

    Cloonan, Carrie A.; Andrew, Julie A.; Nichol, Carolyn A.; Hutchinson, John S.

    2011-01-01

    This article describes an activity that can be used as an inquiry-based laboratory or demonstration for either high school or undergraduate chemistry students to provide a basis for understanding both vapor pressure and the concept of dynamic phase equilibrium. The activity includes a simple setup to create a closed system of only water liquid and…

  19. Equilibrium lithium transport between nanocrystalline phases in intercalated TiO(2) anatase.

    PubMed

    Wagemaker, M; Kentgens, A P M; Mulder, F M

    2002-07-25

    Microcrystalline TiO(2) with an anatase crystal structure is used as an anode material for lithium rechargeable batteries, and also as a material for electrochromic and solar-cell devices. When intercalated with lithium, as required for battery applications, TiO(2) anatase undergoes spontaneous phase separation into lithium-poor (Li(0.01)TiO(2)) and lithium-rich (Li(0.6)TiO(2)) domains on a scale of several tens of nanometres. During discharge, batteries need to maintain a constant electrical potential between their electrodes over a range of lithium concentrations. The two-phase equilibrium system in the electrodes provides such a plateau in potential, as only the relative phase fractions vary on charging (or discharging) of the lithium. Just as the equilibrium between a liquid and a vapour is maintained by a continuous exchange of particles between the two phases, a similar exchange is required to maintain equilibrium in the solid state. But the time and length scales over which this exchange takes place are unclear. Here we report the direct observation by solid-state nuclear magnetic resonance of the continuous lithium-ion exchange between the intermixed crystallographic phases of lithium-intercalated TiO(2). We find that, at room temperature, the continuous flux of lithium ions across the phase boundaries is as high as 1.2 x 10(20) s(-1) m(-2).

  20. Experimental Determination of the Liquidus Surface of the Cu-O-ZnO-CaO System in Equilibrium with Air

    NASA Astrophysics Data System (ADS)

    Xia, Longgong; Liu, Zhihong; Taskinen, Pekka

    2016-08-01

    Phase relationships of the Cu-O-ZnO-CaO system in equilibrium with air (p tot = 1 atm, p_{O}2} = 0.21 atm) have been studied using the equilibration and quenching technique within the temperature range from 1273 K to 1773 K (1000 °C to 1500 °C). The chemical compositions of the molten oxide and solid phases in equilibrium were analyzed by EPMA. The eutectic point in the Cu-O-ZnO-CaO system was found to be 1293 K ± 2 K (1020 °C ± 2 °C) and 0.6785 mole fraction tenorite (`CuO'), 0.1793 mole fraction halite (CaO), and 0.1422 mole fraction wurtzite (ZnO). The results from the present study have been used in constructing the liquidus surface of the Cu-O-ZnO-CaO system. The liquidus surface expands dramatically along with increasing temperature, and it moves simultaneously toward the primary phase fields of wurtzite (ZnO) and halite (CaO). The constructed liquidus surfaces have been compared with the isothermal sections (`Cu2O'-ZnO-CaO) calculated by MTDATA 5.10 software and its Mtox 8.1 database. Deviations between the thermodynamically assessed diagrams and the experimental results are significant. Thus, the system requires a reassessment.

  1. Experimental Thermochemistry of Gas Phase Cytosine Tautomers

    NASA Astrophysics Data System (ADS)

    Morrison, A. M.; Douberly, G. E.

    2011-06-01

    Enthalpies of interconversion are measured for the three lowest energy tautomers of isolated cytosine. The equilibrium distribution of tautomers near 600 K is frozen upon the capture of the gas phase species by low temperature helium nanodroplets. The temperature dependence of the gas phase cytosine tautomer populations is determined with infrared laser spectroscopy of the helium solvated species. The interconverison enthalpies obtained from the van't Hoff relation are 1.14 ± 0.21 and 1.63 ± 0.12 for the C31 rightleftharpoons C32 and C31 rightleftharpoons C1 equilibria, respectively. C31 and C32 are rotamers of an enol tautomer, and C1 is a keto tautomer. The interconversion enthalpies are compared to recent CCSD(T) thermochemistry calculations of cytosine tautomers.

  2. Experimental study of the hot electron plasma equilibrium in a minimum-B magnetic mirror

    SciTech Connect

    Chen, X.; Lane, B.G.; Smatlak, D.L.; Post, R.S.; Hokin, S.A.

    1989-03-01

    The Constance B mirror (in Plasma Physics and Controlled Nuclear Fusion Research 1984 (IAEA, Vienna, 1985), Vol. II, p. 285) is a single cell quadrupole magnetic mirror in which high-beta (typically 0.3), hot electron plasmas (T/sub e/approx. =400 keV) are created with up to 4 kW of fundamental electron cyclotron resonance heating (ECRH). Details of the plasma equilibrium profile are quantitatively determined by fitting model plasma pressure profiles to the data from four complementary measurements: diamagnetic loops and magnetic probes, x-ray pinhole cameras, visible light TV cameras, and thermocouple probes. The experimental analysis shows that the equilibrium pressure profile of an ECRH generated plasma in a baseball magnetic mirror is hollow and the plasma is concentrated along a baseball-seam-shaped curve. The hollowness of the hot electron density profile is 50% +- 10%. The baseball-seam-shaped equilibrium profile coincides with the drift orbit of deeply trapped electrons in the quadrupole mirror field. Particle drift reversal is predicted to occur for the model pressure profile that best fits the experimental data under the typical operating conditions.

  3. Experimental study of the hot electron plasma equilibrium in a minimum-B magnetic mirror

    NASA Astrophysics Data System (ADS)

    Chen, Xing; Lane, B. G.; Smatlak, D. L.; Post, R. S.; Hokin, S. A.

    1989-03-01

    The Constance B mirror [in Plasma Physics and Controlled Nuclear Fusion Research 1984 (IAEA, Vienna, 1985), Vol. II, p. 285] is a single cell quadrupole magnetic mirror in which high-beta (typically 0.3), hot electron plasmas (Te≂400 keV) are created with up to 4 kW of fundamental electron cyclotron resonance heating (ECRH). Details of the plasma equilibrium profile are quantitatively determined by fitting model plasma pressure profiles to the data from four complementary measurements: diamagnetic loops and magnetic probes, x-ray pinhole cameras, visible light TV cameras, and thermocouple probes. The experimental analysis shows that the equilibrium pressure profile of an ECRH generated plasma in a baseball magnetic mirror is hollow and the plasma is concentrated along a baseball-seam-shaped curve. The hollowness of the hot electron density profile is 50%±10%. The baseball-seam-shaped equilibrium profile coincides with the drift orbit of deeply trapped electrons in the quadrupole mirror field. Particle drift reversal is predicted to occur for the model pressure profile that best fits the experimental data under the typical operating conditions. When the ECRH resonance is just above the magnetic minimum, the plasma pressure closely approaches the mirror mode beta limit.

  4. Computational studies of thermal and quantum phase transitions approached through non-equilibrium quenching

    NASA Astrophysics Data System (ADS)

    Liu, Cheng-Wei

    Phase transitions and their associated critical phenomena are of fundamental importance and play a crucial role in the development of statistical physics for both classical and quantum systems. Phase transitions embody diverse aspects of physics and also have numerous applications outside physics, e.g., in chemistry, biology, and combinatorial optimization problems in computer science. Many problems can be reduced to a system consisting of a large number of interacting agents, which under some circumstances (e.g., changes of external parameters) exhibit collective behavior; this type of scenario also underlies phase transitions. The theoretical understanding of equilibrium phase transitions was put on a solid footing with the establishment of the renormalization group. In contrast, non-equilibrium phase transition are relatively less understood and currently a very active research topic. One important milestone here is the Kibble-Zurek (KZ) mechanism, which provides a useful framework for describing a system with a transition point approached through a non-equilibrium quench process. I developed two efficient Monte Carlo techniques for studying phase transitions, one is for classical phase transition and the other is for quantum phase transitions, both are under the framework of KZ scaling. For classical phase transition, I develop a non-equilibrium quench (NEQ) simulation that can completely avoid the critical slowing down problem. For quantum phase transitions, I develop a new algorithm, named quasi-adiabatic quantum Monte Carlo (QAQMC) algorithm for studying quantum quenches. I demonstrate the utility of QAQMC quantum Ising model and obtain high-precision results at the transition point, in particular showing generalized dynamic scaling in the quantum system. To further extend the methods, I study more complex systems such as spin-glasses and random graphs. The techniques allow us to investigate the problems efficiently. From the classical perspective, using the

  5. Equilibrium Liquid Crystal Phase Diagrams and Detection of Kinetic Arrest in Cellulose Nanocrystal Suspensions

    NASA Astrophysics Data System (ADS)

    Honorato Rios, Camila; Kuhnhold, Anja; Bruckner, Johanna; Dannert, Rick; Schilling, Tanja; Lagerwall, Jan

    2016-05-01

    The cholesteric liquid crystal self-assembly of water-suspended cellulose nanocrystal (CNC) into a helical arrangement was observed already more than 20 years ago and the phenomenon was used to produce iridescent solid films by evaporating the solvent or via sol-gel processing. Yet it remains challenging to produce optically uniform films and to control the pitch reproducibly, reflecting the complexity of the three-stage drying process that is followed in preparing the films. An equilibrium liquid crystal phase formation stage is followed by a non-equilibrium kinetic arrest, which in turn is followed by structural collapse as the remaining solvent is evaporated. Here we focus on the first of these stages, combining a set of systematic rheology and polarizing optics experiments with computer simulations to establish a detailed phase diagram of aqueous CNC suspensions with two different values of the surface charge, up to the concentration where kinetic arrest sets in. We also study the effect of varying ionic strength of the solvent. Within the cholesteric phase regime, we measure the equilibrium helical pitch as a function of the same parameters. We report a hitherto unnoticed change in character of the isotropic-cholesteric transition at increasing ionic strength, with a continuous weakening of the first-order character up to the point where phase coexistence is difficult to detect macroscopically due to substantial critical fluctuations.

  6. 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

  7. NMR detection of an equilibrium phase consisting of monomers and clusters in concentrated lysozyme solutions.

    PubMed

    Barhoum, Suliman; Yethiraj, Anand

    2010-12-30

    Protein aggregation is an important biophysical phenomenon, and it is technically challenging to quantify. Scattering studies in concentrated protein solutions are not in complete agreement over the existence of an equilibrium cluster phase. We use pulsed-field-gradient NMR spectroscopy to characterize diffusion in the long-time limit in concentrated lysozyme solutions and find strong evidence for the existence of an equilibrium phase that consists of both lysozyme monomers and clusters (aggregates). They indicate too that there is rapid exchange between monomer and aggregate on the NMR time scale, and that macroscopic measurables (e.g., the relaxation rate and the observed diffusion coefficient) reflect a weighted average of the two fractions. Our results are quantitatively compared, with no fit parameters, to simple theories of macromolecular crowding.

  8. Observation of dynamic equilibrium cluster phase in nanoparticle-polymer system

    NASA Astrophysics Data System (ADS)

    Kumar, Sugam; Mehan, S.; Aswal, V. K.; Schwein, R.

    2016-05-01

    Small-angle neutron scattering (SANS) and dynamic light scattering (DLS) have been used to investigate the existence of a cluster phase in a nanoparticle-polymer system. The nanoparticle-polymer system shows an interesting reentrant phase behavior where the charge stabilized silica nanoparticles undergo particle clustering and back to individual nanoparticles as a function of polymer concentration. This kind of phase behavior is believed to be directed by opposing attractive and repulsive interactions present in the system. The phase behavior shows two narrow regions of polymer concentration immediately before and after the two-phase formation indicating the possibility of the existence of some equilibrium clusters. DLS results show a much higher size of particles than individuals in these two regions which remains unchanged even after dilution. The SANS data show the evolution of attraction with increased volume fraction of the particles supporting the dynamic nature of these clusters.

  9. New phase equilibrium analyzer for determination of the vapor-liquid equilibrium of carbon dioxide and permanent gas mixtures for carbon capture and storage.

    PubMed

    Ke, Jie; Parrott, Andrew J; Sanchez-Vicente, Yolanda; Fields, Peter; Wilson, Richard; Drage, Trevor C; Poliakoff, Martyn; George, Michael W

    2014-08-01

    A high-pressure, phase equilibrium analyzer incorporating a fiber-optic reflectometer is described. The analyzer has been designed for measuring the vapor-liquid equilibrium data of multi-component mixtures of carbon dioxide and permanent gases, providing a novel tool to acquire of a large number of phase equilibrium data for the development of the new carbon capture and storage technologies. We demonstrate that the analyzer is suitable for determining both the bubble- and dew-point lines at temperature from 253 K and pressure up to 25 MPa using pure CO2 and two binary mixtures of CO2 + N2 and CO2 + H2. PMID:25173315

  10. Solid{endash}fluid phase equilibrium for single component and binary Lennard-Jones systems: A cell theory approach

    SciTech Connect

    Cottin, X.; Monson, P.A.

    1996-12-01

    We consider the application of the cell theory to single component and binary Lennard-Jones solids. We calculate solid phase properties and solid{endash}fluid equilibrium using the cell theory for the solid phase and an equation of state for the fluid phase. In the single component case the thermodynamic properties as well as the solid{endash}fluid phase diagram predicted by the theory are in quite good agreement with Monte Carlo simulation results. The introduction of correlations between the motions of nearest neighbor particles into the cell theory in a fashion suggested by Barker significantly improves the agreement. For binary Lennard-Jones 12-6 mixtures the predictions of the theory are compared with experimental data for mixtures forming substitutionally disordered solid solutions involving argon, krypton and methane. The theory correctly predicts the form of the phase diagram but the quantitative predictions are quite sensitive to the choice of potential parameters. The shape of the phase diagram is similar to that for a hard sphere mixture with the same diameter ratio. {copyright} {ital 1996 American Institute of Physics.}

  11. Gas-phase water-mediated equilibrium between methylglyoxal and its geminal diol.

    PubMed

    Axson, Jessica L; Takahashi, Kaito; De Haan, David O; Vaida, Veronica

    2010-04-13

    In aqueous solution, aldehydes, and to a lesser extent ketones, hydrate to form geminal diols. We investigate the hydration of methylglyoxal (MG) in the gas phase, a process not previously considered to occur in water-restricted environments. In this study, we spectroscopically identified methylglyoxal diol (MGD) and obtained the gas-phase partial pressures of MG and MGD. These results, in conjunction with the relative humidity, were used to obtain the equilibrium constant, K(P), for the water-mediated hydration of MG in the gas phase. The Gibbs free energy for this process, DeltaG(o), obtained as a result, suggests a larger than expected gas-phase diol concentration. This may have significant implications for understanding the role of organics in atmospheric chemistry.

  12. Equilibrium 2H/ 1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations

    NASA Astrophysics Data System (ADS)

    Wang, Ying; Sessions, Alex L.; Nielsen, Robert J.; Goddard, William A., III

    2009-12-01

    Carbon-bound hydrogen in sedimentary organic matter can undergo exchange over geologic timescales, altering its isotopic composition. Studies investigating the natural abundance distribution of 1H and 2H in such molecules must account for this exchange, which in turn requires quantitative knowledge regarding the endpoint of exchange, i.e., the equilibrium isotopic fractionation factor ( α eq). To date, relevant data have been lacking for molecules larger than methane. Here we describe an experimental method to measure α eq for C-bound H positions adjacent to carbonyl group (H α) in ketones. H at these positions equilibrates on a timescale of days as a result of keto-enol tautomerism, allowing equilibrium 2H/ 1H distributions to be indirectly measured. Molecular vibrations for the same ketone molecules are then computed using Density Functional Theory at the B3LYP/6-311G∗∗ level and used to calculate α eq values for H α. Comparison of experimental and computational results for six different straight and branched ketones yields a temperature-dependent linear calibration curve with slope = 1.081-0.00376 T and intercept = 8.404-0.387 T, where T is temperature in degrees Celsius. Since the dominant systematic error in the calculation (omission of anharmonicity) is of the same size for ketones and C-bound H in most other linear compounds, we propose that this calibration can be applied to analogous calculations for a wide variety of organic molecules with linear carbon skeletons for temperatures below 100 °C. In a companion paper ( Wang et al., 2009) we use this new calibration dataset to calculate the temperature-dependent equilibrium isotopic fractionation factors for a range of linear hydrocarbons, alcohols, ethers, ketones, esters and acids.

  13. Analytical Phase Equilibrium Function for Mixtures Obeying Raoult's and Henry's Laws

    NASA Astrophysics Data System (ADS)

    Hayes, Robert

    When a mixture of two substances exists in both the liquid and gas phase at equilibrium, Raoults and Henry's laws (ideal solution and ideal dilute solution approximations) can be used to estimate the gas and liquid mole fractions at the extremes of either very little solute or solvent. By assuming that a cubic polynomial can reasonably approximate the intermediate values to these extremes as a function of mole fraction, the cubic polynomial is solved and presented. A closed form equation approximating the pressure dependence on mole fraction of the constituents is thereby obtained. As a first approximation, this is a very simple and potentially useful means to estimate gas and liquid mole fractions of equilibrium mixtures. Mixtures with an azeotrope require additional attention if this type of approach is to be utilized. This work supported in part by federal Grant NRC-HQ-84-14-G-0059.

  14. Analytical Phase Equilibrium Function for Mixtures Obeying Raoult's and Henry's Laws

    NASA Astrophysics Data System (ADS)

    Hayes, Robert

    When a mixture of two substances exists in both the liquid and gas phase at equilibrium, Raoults and Henry's laws (ideal solution and ideal dilute solution approximations) can be used to estimate the gas and liquid mole fractions at the extremes of either very little solute or solvent. By assuming that a cubic polynomial can reasonably approximate the intermediate values to these extremes as a function of mole fraction, the cubic polynomial is solved and presented. A closed form equation approximating the pressure dependence on mole fraction of the constituents is thereby obtained. As a first approximation, this is a very simple and potentially useful means to estimate gas and liquid mole fractions of equilibrium mixtures. Mixtures with an azeotrope require additional attention if this type of approach is to be utilized. This work paid for under NRC-HQ-84-14-G-0059.

  15. Two-phase radiative/conductive equilibrium in AGN and GBH

    NASA Astrophysics Data System (ADS)

    Rozanska, A.; Czerny, B.

    We determine simple analytical conditions for combined radiative and thermal equilibrium between the X-ray emitting plasma and cold reprocessor in active galactic nuclei (AGN) and galactic black holes (GBH). We consider two cases: the static equilibrium, when we neglect the mass exchange between phases and the stationary case when we allow for stationary evaporation or condensation of the cold disc. Our conditions are derived analytically for different forms of plasma heating and for cooling provided by Compton cooling, bremsstrahlung, and (optionally) advective cooling. In the static case, the equilibrium conditions determine the pressure at the transition zone, which is not arbitrary. We conclude that if Compton heating is the only heating mechanism, we always achieve static equilibrium between the phases. For constant volume heating and radiatively cooled plasma the static solution is never achieved and evaporation or condensation takes place. However, static solutions with no evaporation/condensation are found for radiative cooling supplemented with lateral advection. Similar results are obtained for a two-temperature plasma. In the case of a general prescription of mechanical heating (Q+=ho Pm T-s) of radiatively-cooled one-temperature plasma, we found that static solution is only possible, when 0 < s < 3/2. We apply our consideration to the case of two temperature accreting corona above accretion disk. We determine radial dependence of the evaporation rate of the disk and the resulting coronal accretion rate. This dependence allow us to find the radius where the disk disappears and coupled disc/corona flow is replaced by hot optically thin ADAF flow. Obtained relation between the disk cut-off and the disk/corona accretion rate is qualitatively similar, but quantitatively different from the result based on Meyer & Meyer-Hoffmeister (1994) approach. Such a transition radius can be tested by observations.

  16. 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.

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

    SciTech Connect

    Karwat, H.; Ruan, Y.Q.

    1995-09-01

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

  18. Phase equilibriums, self-assembly and interactions in two-, three- and four medium-chain length component systems.

    PubMed

    Rosenholm, Jarl B

    2014-03-01

    The Scandinavian surface (surfactant) and colloid science owes much of its success to Per Ekwall and Björn Lindman. In this review the main topics shared by their research groups at Åbo Akademi University in Finland and at Lund University in Sweden are described. The nature of surface active substances (cosolvents, co-surfactants and surfactants) and microemulsions are evaluated. It is shown that the properties of medium-chain length surfactants differ dramatically from long-chain surfactants. The phase equilibriums of binary systems are related to the phase equilibriums of ternary and quaternary systems referred to as microemulsions or more recently also as nanoemulsions. A distinction is made between hydrotrope liquids, detergentless microemulsions, surfactant mixture systems and microemulsions. Three component systems are assembled to "true" quaternary microemulsions. An exceptionally comprehensive network of thermodynamic parameters describing molecular site exchange and micelle formation are derived and related mutually. Gibbs free energy, enthalpy, entropy, volume, heat capacity, expansivity and compressibility can be used to illustrate the degree of aggregation cooperativity and to evaluate whether micelle formation is of a first-, second- or intermediate order phase transition. Theoretical simulations and experimental results show that the associate structures of medium-chain length surfactants are quite open and may be deformed due to small aggregation numbers. The self-assembly occurs over a number of distinct steps at a series of experimentally detectable critical concentrations. Despite the low aggregation tendency their phase behavior equals those of long-chain homologs in surfactant mixture and microemulsion systems. A number of models describing the self-assembly are reviewed. Nuclear magnetic resonance (shift, relaxation rate and diffusion), Laser Raman and infrared spectroscopies were chosen as key instruments for molecular interaction

  19. Unusual dileptions at RHIC a field theoretic approach based on a non-equilibrium chiral phase transition

    SciTech Connect

    Cooper, F.

    1997-09-22

    This paper contains viewgraphs on unusual dileptons at Brookhaven RHIC. A field theory approach is used based on a non-equilibrium chiral phase transformation utilizing the schroedinger and Heisenberg picture.

  20. PHASE-OTI: A pre-equilibrium model code for nuclear reactions calculations

    NASA Astrophysics Data System (ADS)

    Elmaghraby, Elsayed K.

    2009-09-01

    The present work focuses on a pre-equilibrium nuclear reaction code (based on the one, two and infinity hypothesis of pre-equilibrium nuclear reactions). In the PHASE-OTI code, pre-equilibrium decays are assumed to be single nucleon emissions, and the statistical probabilities come from the independence of nuclei decay. The code has proved to be a good tool to provide predictions of energy-differential cross sections. The probability of emission was calculated statistically using bases of hybrid model and exciton model. However, more precise depletion factors were used in the calculations. The present calculations were restricted to nucleon-nucleon interactions and one nucleon emission. Program summaryProgram title: PHASE-OTI Catalogue identifier: AEDN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5858 No. of bytes in distributed program, including test data, etc.: 149 405 Distribution format: tar.gz Programming language: Fortran 77 Computer: Pentium 4 and Centrino Duo Operating system: MS Windows RAM: 128 MB Classification: 17.12 Nature of problem: Calculation of the differential cross section for nucleon induced nuclear reaction in the framework of pre-equilibrium emission model. Solution method: Single neutron emission was treated by assuming occurrence of the reaction in successive steps. Each step is called phase because of the phase transition nature of the theory. The probability of emission was calculated statistically using bases of hybrid model [1] and exciton model [2]. However, more precise depletion factor was used in the calculations. Exciton configuration used in the code is that described in earlier work [3]. Restrictions: The program is restricted to single nucleon emission and nucleon

  1. Entropic description of gas hydrate ice/liquid equilibrium via enhanced sampling of coexisting phases

    SciTech Connect

    Malolepsza, Edyta; Kim, Jaegil; Keyes, Tom

    2015-04-28

    Metastable β ice holds small guest molecules in stable gas hydrates, so its solid/liquid equilibrium is of interest. However, aqueous crystal/liquid transitions are very difficult to simulate. A new MD algorithm generates trajectories in a generalized NPT ensemble and equilibrates states of coexisting phases with a selectable enthalpy. Furthermore, with replicas spanning the range between β ice and liquid water we find the statistical temperature from the enthalpy histograms and characterize the transition by the entropy, introducing a general computational procedure for first-order transitions.

  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. Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Kim, Jaegil; Keyes, Tom

    2015-05-01

    Metastable β ice holds small guest molecules in stable gas hydrates, so its solid-liquid equilibrium is of interest. However, aqueous crystal-liquid transitions are very difficult to simulate. A new molecular dynamics algorithm generates trajectories in a generalized N P T ensemble and equilibrates states of coexisting phases with a selectable enthalpy. With replicas spanning the range between β ice and liquid water, we find the statistical temperature from the enthalpy histograms and characterize the transition by the entropy, introducing a general computational procedure for first-order transitions.

  4. Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases.

    PubMed

    Małolepsza, Edyta; Kim, Jaegil; Keyes, Tom

    2015-05-01

    Metastable β ice holds small guest molecules in stable gas hydrates, so its solid-liquid equilibrium is of interest. However, aqueous crystal-liquid transitions are very difficult to simulate. A new molecular dynamics algorithm generates trajectories in a generalized NPT ensemble and equilibrates states of coexisting phases with a selectable enthalpy. With replicas spanning the range between β ice and liquid water, we find the statistical temperature from the enthalpy histograms and characterize the transition by the entropy, introducing a general computational procedure for first-order transitions. PMID:25978217

  5. High-temperature phase transformations. The properties of the phases and their equilibrium under shock loading.

    NASA Astrophysics Data System (ADS)

    Zaretsky, Eugene

    2011-06-01

    Introducing the temperature as a variable parameter in shock wave experiments extends essentially the scope of these investigations. The influence of the temperature variations on either high strain rate elastic-plastic response of solids or parameters of the shock-induces phase transformations are not trivial and are not quite clear yet. The technique of VISAR-monitored planar impact experiments with the samples preheated up to 1400 K was developed and used for the studies of the effect of the preheating on the impact response and on the ``dynamic'' phase diagrams of pure metals (U, Ti, Fe, Co, Ag), and ionic compounds (KCl, KBr). The studies show that the increase of the shear strength of the shock-loaded metal with temperature (first reported by Kanel et al. 1996) is typical for pure FCC (Al, Ag, Cu) and some other (Sn, U) metals, and for the ionic crystals. In the metals with BCC lattice (Mo: Duffy and Ahrens 1994, Fe: Zaretsky 2009) such thermal hardening was not found. The abrupt strength anomalies (either yield or spall or both) were observed in a narrow vicinity of the temperature of any, polymorphic, magnetic, or melting, phase transformation. It was found that when a pure element approaches the phase boundary (the line of either first or second order phase transition) the result is a 50-100-% increase of the shear strength of the low-temperature phase. At the same time the presence of a small (~0.5%) amount of impurities may lead to a five-fold decrease of the strength as it takes place in the vicinity of the Curie point of Ni. The same technique being applied to the study of the shear stress relaxation (elastic precursor decay) near the transformation line may be useful for understanding the mechanisms responsible of these anomalies.

  6. Experimental clean combustor program, phase 2

    NASA Technical Reports Server (NTRS)

    Gleason, C. C.; Rogers, D. W.; Bahr, D. W.

    1976-01-01

    The primary objectives of this three-phase program are to develop technology for the design of advanced combustors with significantly lower pollutant emission levels than those of current combustors, and to demonstrate these pollutant emission reductions in CF6-50C engine tests. The purpose of the Phase 2 Program was to further develop the two most promising concepts identified in the Phase 1 Program, the double annular combustor and the radial/axial staged combustor, and to design a combustor and breadboard fuel splitter control for CF6-50 engine demonstration testing in the Phase 3 Program. Noise measurement and alternate fuels addendums to the basic program were conducted to obtain additional experimental data. Twenty-one full annular and fifty-two sector combustor configurations were evaluated. Both combustor types demonstrated the capability for significantly reducing pollutant emission levels. The most promising results were obtained with the double annular combustor. Rig test results corrected to CF-50C engine conditions produced EPA emission parameters for CO, HC, and NOX of 3.4, 0.4, and 4.5 respectively. These levels represent CO, HC, and NOX reductions of 69, 90, and 42 percent respectively from current combustor emission levels. The combustor also met smoke emission level requirements and development engine performance and installation requirements.

  7. Non-equilibrium phase transition properties of disordered binary ferromagnetic alloy

    NASA Astrophysics Data System (ADS)

    Vatansever, Erol; Akinci, Umit; Polat, Hamza

    2015-09-01

    Non-equilibrium dynamic phase transition features of a disordered binary ferromagnetic alloy consisting of spin- 1 / 2 and spin-1 components under the presence of a time dependent oscillating magnetic field have been analyzed for a two dimensional square lattice. With the help of Glauber-type stochastic process, the kinetic equations of time dependent magnetizations have been derived based on the effective-field theory with single-site correlations. A systematic analysis for the whole range of the concentrations of randomly distributed components as well as other system parameters has been carried out. According to our numerical investigations, the considered system presents unusual thermal and magnetic field behaviors such as the existence of dynamic multi-critical behavior and also boundaries of the coexistence region, where both dynamically ordered and disordered phases overlap, sensitively depends on the studied parameter space.

  8. Tables of phase functions, opacities, albedos, equilibrium temperatures, and radiative accelerations of dust grains in exoplanets

    NASA Astrophysics Data System (ADS)

    Budaj, J.; Kocifaj, M.; Salmeron, R.; Hubeny, I.

    2015-11-01

    There has been growing observational evidence for the presence of condensates in the atmospheres and/or comet-like tails of extrasolar planets. As a result, systematic and homogeneous tables of dust properties are useful in order to facilitate further observational and theoretical studies. In this paper we present calculations and analysis of non-isotropic phase functions, asymmetry parameter (mean cosine of the scattering angle), absorption and scattering opacities, single scattering albedos, equilibrium temperatures, and radiative accelerations of dust grains relevant for extrasolar planets. Our assumptions include spherical grain shape, Deirmendjian particle size distribution, and Mie theory. We consider several species: corundum/alumina, perovskite, olivines with 0 and 50 per cent iron content, pyroxenes with 0, 20, and 60 per cent iron content, pure iron, carbon at two different temperatures, water ice, liquid water, and ammonia. The presented tables cover the wavelength range of 0.2-500 μm and modal particle radii from 0.01 to 100 μm. Equilibrium temperatures and radiative accelerations assume irradiation by a non-blackbody source of light with temperatures from 7000 to 700 K seen at solid angles from 2π to 10-6 sr. The tables are provided to the community together with a simple code which allows for an optional, finite, angular dimension of the source of light (star) in the phase function.

  9. Consideration of a Phase Change Model Based on Apparent Phase Equilibrium

    NASA Astrophysics Data System (ADS)

    Kashiwada, S.; Iga, Y.

    2015-12-01

    It has been known that cavity volume is underestimated and there is a discrepancy between predicted and measured breakdown characteristics for the numerical simulation of unsteady cavitation around a hydrofoil at high angle of attack. Therefore, in this study, in order to predict the cavity volume with high accuracy, the phenomena that gas phase increases even at a pressure higher than saturated vapour pressure which is known as aeration is modelled, and applied to phase change term. It was assumed that the precipitation of dissolved air is promoted by mechanical stimulation such as Reynolds stress in unsteady flow. The effectivity of the proposed model is discussed through the comparison among some kinds of components of the pressure variation.

  10. Dynamic phase equilibrium during formation and dissociation of marine gas hydrate

    NASA Astrophysics Data System (ADS)

    Xu, W.; Lowell, R. P.; Germanovich, L.

    2002-12-01

    Methane gas hydrate (MGH) is stable under relatively high pressure and low temperature conditions such as those in the marine sediments near continental margins. Much attention has been focused on related issues of MGH as a potential energy resource, a possible role in submarine sediment failure, and an agent in global climate change. Particularly, there has been controversy over whether and how methane released from dissociating marine gas hydrate makes its way to the ocean and the atmosphere. Despite its apparent importance, a comprehensive understanding of how a marine MGH system dynamically adjusts itself in a changing environment is still absent. A robust theory describing phase balance and dynamic equilibrium is a necessary step toward a better understanding of the dynamic behaviors of MGH systems. We have developed a method to determine the balance and equilibrium of a three-component (water, methane, salt) four-phase (liquid, gas, hydrate, halite) gas hydrate system. Analysis shows that there are dynamic feedbacks between MGH formation/dissociation and changes in pressure, temperature and salinity. A few important observations of this study are: 1) formation of brine with gas hydrate, 2) development of water-limited situation in certain circumstances, 3) broad region of coexisting three phases of hydrate, liquid and free gas, and 4) significant over pressurization due to MGH dissociation. It is also found that 1) free gas is able to migrate through gas hydrate stability zone, 2) a layer of coexisting hydrate, liquid and free gas can resides below the BSR, and 3) significant excess pore pressure can be built up within the three-phase zone resulting from either continuous sedimentation, seafloor temperature increase, or sea level drop. We will discuss their implications to marine gas hydrate systems. The meanings of BSR and BHSZ (base of hydrate stability zone) in the context of these new findings will be discussed.

  11. Activity mediated phase separation: Can we understand phase behavior of the nonequilibrium problem from an equilibrium approach?

    PubMed

    Trefz, Benjamin; Das, Subir K; Egorov, Sergei A; Virnau, Peter; Binder, Kurt

    2016-04-14

    We present results for structure and dynamics of mixtures of active and passive particles, from molecular dynamics (MD) simulations and integral equation theory (IET) calculations, for a physically motivated model. The perfectly passive limit of the model corresponds to the phase-separating Asakura-Oosawa model for colloid-polymer mixtures in which, for the present study, the colloids are made self-propelling by introducing activity in accordance with the well known Vicsek model. Such activity facilitates phase separation further, as confirmed by our MD simulations and IET calculations. Depending upon the composition of active and passive particles, the diffusive motion of the active species can only be realized at large time scales. Despite this, we have been able to construct an equilibrium approach to obtain the structural properties of such inherently out-of-equilibrium systems. In this method, effective inter-particle potentials were constructed via IET by taking structural inputs from the MD simulations of the active system. These potentials in turn were used in passive MD simulations, results from which are observed to be in fair agreement with the original ones. PMID:27083747

  12. Activity mediated phase separation: Can we understand phase behavior of the nonequilibrium problem from an equilibrium approach?

    NASA Astrophysics Data System (ADS)

    Trefz, Benjamin; Das, Subir K.; Egorov, Sergei A.; Virnau, Peter; Binder, Kurt

    2016-04-01

    We present results for structure and dynamics of mixtures of active and passive particles, from molecular dynamics (MD) simulations and integral equation theory (IET) calculations, for a physically motivated model. The perfectly passive limit of the model corresponds to the phase-separating Asakura-Oosawa model for colloid-polymer mixtures in which, for the present study, the colloids are made self-propelling by introducing activity in accordance with the well known Vicsek model. Such activity facilitates phase separation further, as confirmed by our MD simulations and IET calculations. Depending upon the composition of active and passive particles, the diffusive motion of the active species can only be realized at large time scales. Despite this, we have been able to construct an equilibrium approach to obtain the structural properties of such inherently out-of-equilibrium systems. In this method, effective inter-particle potentials were constructed via IET by taking structural inputs from the MD simulations of the active system. These potentials in turn were used in passive MD simulations, results from which are observed to be in fair agreement with the original ones.

  13. Experimental Determination of Gas Phase Thermodynamic Properties of Bimolecular Complexes

    NASA Astrophysics Data System (ADS)

    Hansen, Anne S.; Maroun, Zeina; Mackeprang, Kasper; Kjaergaard, Henrik G.

    2016-06-01

    Accurate determination of the atmospheric abundance of hydrogen bound bimolecular complexes is necessary, as hydrogen bonds are partly responsible for the formation and growth of aerosol particles. The abundance of a complex is related to the Gibbs free energy of complex formation (Δ G), which is often obtained from quantum chemical calculations that rely on calculated values of the enthalpy (Δ H) and entropy (Δ S) of complex formation. However, calculations of Δ H and in particular Δ S are associated with large uncertainties, and accurate experimental values are therefore crucial for theoretical benchmarking studies. Infrared measurements of gas phase hydrogen bound complexes were performed in the 300 to 373 K range, and lead to a purely experimental determination of Δ H using the van't Hoff equation. Equilibrium constants were determined by combining an experimental and calculated OH-stretching intensity, from which values of Δ G and hence Δ S could be determined. Thus we can determine Δ G, Δ H and Δ S for a bimolecular complex. We find that in the 300 to 373 K temperature range the determined Δ H and Δ S values are independent of temperature.

  14. An experimental and thermodynamic equilibrium investigation of the Pb, Zn, Cr, Cu, Mn and Ni partitioning during sewage sludge incineration.

    PubMed

    Liu, Jingyong; Fu, Jiewen; Ning, Xun'an; Sun, Shuiyu; Wang, Yujie; Xie, Wuming; Huang, Shaosong; Zhong, Sheng

    2015-09-01

    The effects of different chlorides and operational conditions on the distribution and speciation of six heavy metals (Pb, Zn, Cr, Cu, Mn and Ni) during sludge incineration were investigated using a simulated laboratory tubular-furnace reactor. A thermodynamic equilibrium investigation using the FactSage software was performed to compare the experimental results. The results indicate that the volatility of the target metals was enhanced as the chlorine concentration increased. Inorganic-Cl influenced the volatilization of heavy metals in the order of Pb>Zn>Cr>Cu>Mn>Ni. However, the effects of organic-Cl on the volatility of Mn, Pb and Cu were greater than the effects on Zn, Cr and Ni. With increasing combustion temperature, the presence of organic-Cl (PVC) and inorganic-Cl (NaCl) improved the transfer of Pb and Zn from bottom ash to fly ash or fuse gas. However, the presence of chloride had no obvious influence on Mn, Cu and Ni. Increased retention time could increase the volatilization rate of heavy metals; however, this effect was insignificant. During the incineration process, Pb readily formed PbSiO4 and remained in the bottom ash. Different Pb compounds, primarily the volatile PbCl2, were found in the gas phase after the addition of NaCl; the dominant Pb compounds in the gas phase after the addition of PVC were PbCl2, Pb(ClO4)2 and PbCl2O4.

  15. An experimental investigation of the equilibrium and stability of long towed cable systems

    NASA Astrophysics Data System (ADS)

    Obligado, Martin; Bourgoin, Mickaël

    2013-04-01

    The dynamics of towed objects in a fluid environment is of interest for many practical situations. We investigate experimentally the equilibrium and stability of the trajectory of a sphere towed at constant velocity at the tip of a cable with an unprecedented large length-to-diameter aspect ratio, exceeding 104. The towing configuration is artificially obtained by considering a steady cable (with one fixed end and a free end to which a sphere is eventually attached) in a low-turbulence wind tunnel. We consider three different configurations: (i) the cable towed by itself; (ii) a light millimetric towed sphere made of expanded polystyrene; and (iii) a denser millimetric towed sphere made of lead. The trajectory of the cable tip is monitored using high-speed Lagrangian tracking, which allows one to characterize the average position and the dynamical fluctuations of the towed object. We show that the mean equilibrium position is well predicted by a simple model including the aerodynamical forces acting along the cable and on the towed sphere (when present). Concerning stability issues, we find that the heavy lead particle is always towed in stable conditions (within the accessible range of velocities) with only very low energy oscillations related to a weak pendulum-like motion. In contrast, the free end and light sphere cases are shown to become unstable when the towing velocity exceeds a certain threshold. Spectral analysis shows a flutter-type instability for the sphere, with a dominant oscillatory motion, while the cable alone develops a divergence-type instability with random fluctuations.

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

    SciTech Connect

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

    2015-04-28

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

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

    DOE PAGES

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

    2015-04-28

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

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

    SciTech Connect

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

    2015-04-28

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

  19. Equilibrium thermodynamics of radiation defect clusters in δ-phase Pu-Ga alloys

    NASA Astrophysics Data System (ADS)

    Karavaev, A. V.; Dremov, V. V.; Ionov, G. V.

    2016-01-01

    The paper presents a theoretical investigation into the response of δ-phase Pu-Ga alloys to self-irradiation. Using classical molecular dynamics we investigate the long-term behavior of primary radiation defects (vacancies) in the face-centered cubic lattice of the alloys under ambient conditions. High diffusive migration energy barriers and the corresponding low mobility of vacancies do not allow us to track their dynamics in the lattice by direct molecular dynamics simulations. Instead, we use the Helmholtz free energy to investigate the equilibrium thermodynamics of metastable microconfigurations of Pu-Ga crystals with artificially introduced vacancy clusters in various regular and random configurations. The Helmholtz free energy of the microconfigurations are calculated with the thermodynamic integration method. Based on the free energy evaluation we draw conclusions about the relative thermodynamic stability of various microconfigurations under ambient conditions. The equilibrium parameters of vacancy clusters in the bulk of the lattice and in the presence of edge dislocations are estimated.

  20. Ultra-fast nano-scale phase transitions in systems driven far from equilibrium

    NASA Astrophysics Data System (ADS)

    Caro, A.; Lopasso, E. M.; Caro, M.; Turchi, P. E. A.

    2004-03-01

    We study the thermodynamic forces acting on the evolution of the nanoscale regions excited by laser shots into solid targets. We analyze the role of diffusion, thermo-migration, and the liquidus-solidus two-phase field crossing, as the system cools down from the induced melt under different conditions of energy deposition. To determine the relevance of these thermodynamic forces, solute redistribution is evaluated using molecular dynamics simulations of equilibrium Au-Ni solid solutions. Our results show the combined effects of thermo-migration and solute redistribution that, depending on the material, can reinforce or cancel each other. These effects show that the combination of ultra-fast but nano-scale characteristics of these processes can be used to produce nanoscale modifications of composition in alloys

  1. Chemicals loading in acetylated bamboo assisted by supercritical CO2 based on phase equilibrium data

    NASA Astrophysics Data System (ADS)

    Silviana, Petermann, M.

    2015-12-01

    Indonesia has a large tropical forest. However, the deforestation still appears annually and vastly. This reason drives a use of bamboo as wood alternative. Recently, there are many modifications of bamboo in order to prolong the shelf life. Unfortunately, the processes need more chemicals and time. Based on wood modification, esterifying of bamboo was undertaken in present of a dense gas, i.e. supercritical CO2. Calculation of chemicals loading referred to ASTM D1413-99 by using the phase equilibrium data at optimum condition by a statistical design. The results showed that the acetylation of bamboo assisted by supercritical CO2 required 14.73 kg acetic anhydride/m3 of bamboo for a treatment of one hour.

  2. Impurity-tuned non-equilibrium phase transition in a bacterial carpet

    NASA Astrophysics Data System (ADS)

    Hsiao, Yi-Teng; Wu, Kuan-Ting; Uchida, Nariya; Woon, Wei-Yen

    2016-05-01

    The effects of impurity on the non-equilibrium phase transition in Vibrio alginolyticus bacterial carpets are investigated through a position-sensitive-diode implemented optical tweezers-microsphere assay. The collective flow increases abruptly as we increase the rotation rate of flagella via Na+ concentration. The effects of impurities on the transition behavior are examined by mixing cells of a wild type strain (VIO5) with cells of a mutant strain (NMB136) in different swimming patterns. For dilute impurities, the transition point is shifted toward higher Na+ concentration. Increasing the impurities' ratio to over 0.25 leads to a significant drop in the collective force, suggesting a partial orientational order with a smaller correlation length.

  3. Cosolutes effects on aqueous two-phase systems equilibrium formation studied by physical approaches.

    PubMed

    Bertoluzzo, M Guadalupe; Rigatuso, Rubén; Farruggia, Beatriz; Nerli, Bibiana; Picó, Guillermo

    2007-10-01

    The effect of urea and sodium salts of monovalent halides on the aqueous polyethyleneglycol solution and binodal diagrams of polyethyleneglycol-potassium phosphate (polyethyleneglycol of molecular mass 1500, 4000, 6000 and 8000) were studied using different physical approaches. The effect of these solutes on the binodal diagram for polyethyleneglycol-potassium phosphate was also investigated. The cosolutes affected in a significant manner the water structured around the ethylene chain of polyethyleneglycol inducing a lost of this. The equilibrium curves for the aqueous two-phase systems were fitting very well by a sigmoidal function with two parameters, which are closely related with the cosolute structure making or breaking capacity on the water ordered. PMID:17580111

  4. Entropic screening preserves non-equilibrium nature of nematic phase while enthalpic screening destroys it.

    PubMed

    Dan, K; Roy, M; Datta, A

    2016-02-14

    The present manuscript describes the role of entropic and enthalpic forces mediated by organic non-polar (hexane) and polar (methanol) solvents on the bulk and microscopic phase transition of a well known nematic liquid crystalline material MBBA (N-(4-methoxybenzylidene)-4-butylaniline) through Differential Scanning calorimetry (DSC), UV-Visible (UV-Vis), and Fourier Transform Infrared (FTIR) spectroscopy. DSC study indicates continuous linear decreases in both nematic-isotropic (N-I) phase transition temperature and enthalpy of MBBA in presence of hexane while both these parameters show a saturation after an initial decay in methanol. These distinct transitional behaviours were explained in terms of the "depletion force" model for entropic screening in hexane and "screening-self-screening" model for methanol. Heating rate dependent DSC studies find that non-Arrhenius behaviour, characteristic of pristine MBBA and a manifestation of non-equilibrium nature [Dan et al., J. Chem. Phys. 143, 094501 (2015)], is preserved in presence of entropic screening in the hexane solution, while it changes to Arrhenius behaviour (signifying equilibrium behaviour) in presence of enthalpic screening in methanol solution. FTIR spectra show similar dependence on the solvent induced screening in the intensities of the imine (-C = N) stretch and the out-of-plane distortion vibrations of the benzene rings of MBBA with hexane and methanol as in DSC, further establishing our entropic and enthalpic screening models. UV-Vis spectra of the electronic transitions in MBBA as a function of temperature also exhibit different dependences of intensities on the solvent induced screening, and an exponential decrease is observed in presence of hexane while methanol completely changes the nature of interaction to follow a linear dependence. PMID:26874498

  5. Entropic screening preserves non-equilibrium nature of nematic phase while enthalpic screening destroys it

    NASA Astrophysics Data System (ADS)

    Dan, K.; Roy, M.; Datta, A.

    2016-02-01

    The present manuscript describes the role of entropic and enthalpic forces mediated by organic non-polar (hexane) and polar (methanol) solvents on the bulk and microscopic phase transition of a well known nematic liquid crystalline material MBBA (N-(4-methoxybenzylidene)-4-butylaniline) through Differential Scanning calorimetry (DSC), UV-Visible (UV-Vis), and Fourier Transform Infrared (FTIR) spectroscopy. DSC study indicates continuous linear decreases in both nematic-isotropic (N-I) phase transition temperature and enthalpy of MBBA in presence of hexane while both these parameters show a saturation after an initial decay in methanol. These distinct transitional behaviours were explained in terms of the "depletion force" model for entropic screening in hexane and "screening-self-screening" model for methanol. Heating rate dependent DSC studies find that non-Arrhenius behaviour, characteristic of pristine MBBA and a manifestation of non-equilibrium nature [Dan et al., J. Chem. Phys. 143, 094501 (2015)], is preserved in presence of entropic screening in the hexane solution, while it changes to Arrhenius behaviour (signifying equilibrium behaviour) in presence of enthalpic screening in methanol solution. FTIR spectra show similar dependence on the solvent induced screening in the intensities of the imine (—C = N) stretch and the out-of-plane distortion vibrations of the benzene rings of MBBA with hexane and methanol as in DSC, further establishing our entropic and enthalpic screening models. UV-Vis spectra of the electronic transitions in MBBA as a function of temperature also exhibit different dependences of intensities on the solvent induced screening, and an exponential decrease is observed in presence of hexane while methanol completely changes the nature of interaction to follow a linear dependence.

  6. Equilibrium phase boundary between hcp-cobalt and fcc-cobalt

    NASA Astrophysics Data System (ADS)

    Cynn, Hyunchae; Lipp, Magnus J.; Evans, William J.; Baer, Bruce J.

    In 2000 (Yoo et al., PRL), fcc-cobalt was reported as a new high pressure phase transforming from ambient hcp-cobalt starting at around 105 GPa and 300 K. Both cobalts coexist up to 150 GPa and thereafter only fcc-cobalt was found to be the only stable phase to 200 GPa. Our recent synchrotron x-ray diffraction data on cobalt are at odds with the previous interpretation. We will present our new finding and elaborate on our understanding in terms of the equilibrium phase boundary of cobalt. We will also compare our previous work on xenon (Cynn et al., 2001, PRL) with our new results on cobalt. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Portions of this work were performed at HPCAT (Sector 16), APS, Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA under Award No. DENA0001974 and DOE-BES under Award No. DE-FG02-99ER45775. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.

  7. A two-phase restricted equilibrium model for combustion of metalized solid propellants

    NASA Technical Reports Server (NTRS)

    Sabnis, J. S.; Dejong, F. J.; Gibeling, H. J.

    1992-01-01

    An Eulerian-Lagrangian two-phase approach was adopted to model the multi-phase reacting internal flow in a solid rocket with a metalized propellant. An Eulerian description was used to analyze the motion of the continuous phase which includes the gas as well as the small (micron-sized) particulates, while a Lagrangian description is used for the analysis of the discrete phase which consists of the larger particulates in the motor chamber. The particulates consist of Al and Al2O3 such that the particulate composition is 100 percent Al at injection from the propellant surface with Al2O3 fraction increasing due to combustion along the particle trajectory. An empirical model is used to compute the combustion rate for agglomerates while the continuous phase chemistry is treated using chemical equilibrium. The computer code was used to simulate the reacting flow in a solid rocket motor with an AP/HTPB/Al propellant. The computed results show the existence of an extended combustion zone in the chamber rather than a thin reaction region. The presence of the extended combustion zone results in the chamber flow field and chemical being far from isothermal (as would be predicted by a surface combustion assumption). The temperature in the chamber increases from about 2600 K at the propellant surface to about 3350 K in the core. Similarly the chemical composition and the density of the propellant gas also show spatially non-uniform distribution in the chamber. The analysis developed under the present effort provides a more sophisticated tool for solid rocket internal flow predictions than is presently available, and can be useful in studying apparent anomalies and improving the simple correlations currently in use. The code can be used in the analysis of combustion efficiency, thermal load in the internal insulation, plume radiation, etc.

  8. Computational Methods for Multi-phase Multi-reaction Thermodynamical Equilibrium Problems

    NASA Astrophysics Data System (ADS)

    Caboussat, A.; Amundson, N. R.; He, J.; Seinfeld, J. H.; Yoo, K.

    2005-05-01

    The computation of phase and chemical equilibria of aqueous organic electrolytes mixtures is of significant interest in atmospheric aerosol modeling. The presence of organic species in solution may substantially influence the phase transitions of the deliquescence and efflorescence of salts with changes in relative humidity. Dissolved electrolytes can have appreciable effects on the solubility of organic components in solution. We present here some computational methods for the prediction of the physical state of atmospheric particles. In the case of inorganic aerosols, an Extended UNIQUAC model is used to compute the excess of Gibbs Free energy. Our method is derived from the minimization of the total Gibbs energy. The computational difficulty is to identify the solid phases existing at the equilibrium. Our algorithm is based on a primal-dual active sets-Newton method for the solution of the Karush-Kuhn-Tucker (KKT) conditions. The inequality constraints are tracked at each iteration so that possible solid salts remain sub-saturated. The corresponding inequality constraint becomes active when the saturation is reached. In the case of organic aerosols, liquid-liquid and liquid-solid equilibria as well as phase stability and separation are considered. The UNIFAC model is used for the calculation of activity coefficients for aqueous organic mixtures. We propose a primal-dual interior-point Newton method to solve the KKT conditions of a relaxed minimization problem. We present numerical results for both inorganic and organic problems to show the ability of our approach, in the prediction of aerosol phases in the atmospheric particles.

  9. Experimental and Numerical Investigation of the Equilibrium Geometry of Liquid Lenses

    NASA Astrophysics Data System (ADS)

    Burton, J. C.; Huisman, F. M.; Alison, P.; Rogerson, D.; Taborek, P.

    2010-03-01

    The equilibrium configuration of a non-wetted fluid/fluid/gas system takes the form of a floating liquid lens. We have computed the shapes of lenses for various liquid/liquid combinations in air for a wide range of droplet volumes by numerically solving the Young-Laplace equation, including the effects of gravity. The results of the calculations are compared to laser shadowography photographs of various alkane-water liquid lens systems, which were analyzed using basic ray-tracing to determine the lens profiles. Moir'e imaging was also used to measure the deformation of the water interface due to the lens' presence. The agreement between experiment and theory is good for pure fluids. We also introduced a surfactant, dodecyltrimethylammonium bromide (DTAB), into the sub-fluid phase (water) at concentrations between 0 and 20 mmol/kg. In agreement with other experiments, we find a minimum contact angle at low concentrations corresponding to a pseudo-partial wetting transition of the alkane/water/surfactant system.

  10. Experimental and numerical investigation of the equilibrium geometry of liquid lenses.

    PubMed

    Burton, J C; Huisman, F M; Alison, P; Rogerson, D; Taborek, P

    2010-10-01

    The equilibrium configuration of a nonwetted three fluid system takes the form of a floating liquid lens, where the lens resides between an upper and lower phase. The axisymmetric profiles of the three interfaces can be computed by solving the nonlinear Young-Laplace differential equation for each interface with coupled boundary conditions at the contact line. Here we describe a numerical method applicable to sessile or pendant lenses and provide a free, downloadable Mathematica Player file which uses a graphical interface for analyzing and plotting lens profiles. The results of the calculations were compared to optical photographs of various liquid lens systems which were analyzed using basic ray-tracing and Moiré imaging. The lens profile calculator, together with a measurement of the lens radius for a known volume, provides a simple and convenient method of determining the spreading coefficient (S) of a liquid lens system if all other fluid parameters are known. If surfactants are present, the subphase surface tension must also be self-consistently determined. A procedure is described for extracting characteristic features in the optical images to uniquely determine both parameters. The method gave good agreement with literature values for pure fluids such as alkanes on water and also for systems with a surfactant (hexadecane/DTAB), which show a transition from partial wetting to the pseudopartial wetting regime. Our technique is the analog of axisymmetric drop shape analysis, applied to a three fluid system.

  11. Statistical enhancement of a dynamic equilibrium-based damage identification strategy: Theory and experimental validation

    NASA Astrophysics Data System (ADS)

    Xu, Hao; Lu, Bo; Su, Zhongqing; Cheng, Li

    2015-09-01

    A previously developed damage identification strategy, named Pseudo-Excitation (PE), was enhanced using a statistical processing approach. In terms of the local dynamic equilibrium of the structural component under inspection, the distribution of its vibration displacements, which are of necessity to construct the damage index in the PE, was re-defined using sole dynamic strains based on the statistical method. On top of those advantages inheriting from the original PE compared with traditional vibration-based damage detection including the independence of baseline signals and pre-developed benchmark structures, the enhanced PE (EPE) possesses improved immunity to the interference of measurement noise. Moreover, the EPE can facilitate practical implementation of online structural health monitoring, benefiting from the use of sole strain information. Proof-of-concept numerical study was conducted to examine the feasibility and accuracy of the EPE, and the effectiveness of the proposed statistical enhancement in re-constructing the vibration displacements was evaluated under noise influence; experimental validation was followed up by characterizing multi-cracks in a beam-like structure, in which the dynamic strains were measured using Lead zirconium titanate (PZT) sensors. For comparison, the original PE, the Gapped Smoothing Method (GSM), and the EPE were respectively used to evaluate the cracks. It was observed from the damage identification results that both the GSM and EPE were able to achieve higher identification accuracy than the original PE, and the robustness of the EPE in damage identification was proven to be superior than that of the GSM.

  12. Experimental realization of atomtronic circuit elements in non-equilibrium ultracold atomic systems

    NASA Astrophysics Data System (ADS)

    Caliga, Seth C.

    Research in the field of atomtronics aims to develop a new paradigm for the use of ultracold atomic systems in a manner that mimics the functionality of electronic circuits and devices. Given the ubiquity of the electronic transistor and its application to a vast array of signal processing tasks, the development of its atomtronic counterpart is of significant interest. This dissertation presents the experimental studies of two atomtronic circuit elements: a battery and transistor. Experiments are conducted in an atom-chip-based apparatus utilizing hybrid magnetic and optical trapping techniques that enable one to ``pattern" atomtronic circuit elements. An atomtronic battery is realized in a double-well trapping potential in which a finite-temperature Bose-Einstein condensate is prepared in a non-equilibrium state to generate thermodynamic gradients that drive atom current flow. Powered by the atomtronic battery, a triple-well atomtronic transistor is demonstrated, and quasi-steady-state behavior of the device is characterized. Results are found to be in agreement with a semiclassical model of the transistor that is also used to study the active properties of the device, including current gain. Based on these results, future directions regarding signal processing operations are proposed.

  13. Dolomite-calcite equilibrium at 220 to 240[degrees]C at saturation vapour pressure: Experimental data

    SciTech Connect

    Morrow, D.W.; Gorham, B.L.; Wong, J.N.Y. )

    1994-01-01

    Small amounts of dolomite and calcite were added as reactants to a series of CaCl[sub 2-]MgCl[sub 2] solutions with variable Ca:Mg ratios at temperatures of 220[degrees]C and 240[degrees]C at vapour pressure in sixty experimental runs. Dolomitization of calcite and calcitization of dolomite in these runs indicates that the value of log (aCa[sup 2+]/aMg[sup 2+]) in solutions at equilibrium with calcite and dolomite ranges from about 0.4 to 0.9 at these temperatures. This is in agreement with previous experimental work at higher and lower temperatures. These experimentally determined equilibrium log (aCa[sup 2+]/aMg[sup 2+]) values are less than calculated by thermodynamic based programs, such as SUPCRT and PTA, for equilibrium with ordered dolomite and those which may be calculated from calorimetric data obtained from ordered, ideal dolomite. This may indicate that the experimentally observed calcite-dolomite equilibrium is metastable and that the precipitated dolomites are imperfectly ordered. Precipitation of partially disordered, metastable dolomite of stoichiometric composition may be favoured over that of ideal dolomite at these temperatures for kinetic reasons.

  14. Theoretical Aspects of Differential Scanning Calorimetry as a Tool for the Studies of Equilibrium Thermodynamics in Pharmaceutical Solid Phase Transitions.

    PubMed

    Faroongsarng, Damrongsak

    2016-06-01

    Although differential scanning calorimetry (DSC) is a non-equilibrium technique, it has been used to gain energetic information that involves phase equilibria. DSC has been widely used to characterize the equilibrium melting parameters of small organic pharmaceutical compounds. An understanding of how DSC measures an equilibrium event could make for a better interpretation of the results. The aim of this mini-review was to provide a theoretical insight into the DSC measurement to obtain the equilibrium thermodynamics of a phase transition especially the melting process. It was demonstrated that the heat quantity obtained from the DSC thermogram (ΔH) was related to the thermodynamic enthalpy of the phase transition (ΔH (P) ) via: ΔH = ΔH (P) /(1 + K (- 1)) where K was the equilibrium constant. In melting, the solid and liquefied phases presumably coexist resulting in a null Gibbs free energy that produces an infinitely larger K. Thus, ΔH could be interpreted as ΔH (P). Issues of DSC investigations on melting behavior of crystalline solids including polymorphism, degradation impurity due to heating in situ, and eutectic melting were discussed. In addition, DSC has been a tool for determination of the impurity based on an ideal solution of the melt that is one of the official methods used to establish the reference standard.

  15. The role of equilibrium volume and magnetism on the stability of iron phases at high pressures.

    PubMed

    Alnemrat, S; Hooper, J P; Vasiliev, I; Kiefer, B

    2014-01-29

    The present study provides new insights into the pressure dependence of magnetism by tracking the hybridization between crystal orbitals for pressures up to 600 GPa in the known hcp, bcc and fcc iron. The Birch-Murnaghan equation of state parameters are; bcc: V0 = 11.759 A(3)/atom, K0 = 177.72 GPa; hcp: V0 = 10.525 A(3)/atom, K0 = 295.16 GPa; and fcc: V0 = 10.682 A(3)/atom, K0 = 274.57 GPa. These parameters compare favorably with previous studies. Consistent with previous studies we find that the close-packed hcp and fcc phases are non-magnetic at pressures above 50 GPa and 60 GPa, respectively. The principal features of magnetism in iron are predicted to be invariant, at least up to ∼6% overextension of the equilibrium volume. Our results predict that magnetism for overextended fcc iron disappears via an intermediate spin state. This feature suggests that overextended lattices can be used to stabilize particular magnetic states. The analysis of the orbital hybridization shows that the magnetic bcc structure at high pressures is stabilized by splitting the majority and minority spin bands. The bcc phase is found to be magnetic at least up to 600 GPa; however, magnetism is insufficient to stabilize the bcc phase itself, at least at low temperatures. Finally, the analysis of the orbital contributions to the total energy provides evidence that non-magnetic hcp and fcc phases are likely more stable than bcc at core earth pressures.

  16. Non-equilibrium phase map, optical and electrical properties of Cu-Zn-O alloys

    NASA Astrophysics Data System (ADS)

    Subramaniyan, Archana; Perkins, John; O'Hayre, Ryan; Ginley, David; Lany, Stephan; Zakutayev, Andriy

    2014-03-01

    Cuprous oxide (Cu2O) is a candidate p-type solar cell absorber material that has been spotlighted recently due to its low cost, earth abundant and non-toxic nature. The maximum reported efficiency of Cu2O based solar cells is rather low (5. 38%) and it can in part be attributed its forbidden direct band gap (2.1 eV) and higher absorption threshold (2.6 eV). Here, we alloy Cu2O with ZnO via combinatorial RF magnetron sputtering as a function of temperature (T) and composition at fixed 20 mTorr Ar pressure to modify the electronic band structure and reduce its absorption threshold, which can potentially enhance the solar cell performance. A non-equilibrium Cu-Zn-O phase map was generated in the T range 100 - 400 °C and Zn composition 0 - 37 at%. Highly crystalline Cu2O structured Cu-Zn-O alloys with Zn content of 0 to 17 at% were synthesized in the T range 200 - 270 °C. With increasing Zn at%, the preferential orientation in Cu-Zn-O alloy changes from (200) to (111) direction. At lower T (<200 °C), either amorphous or poor crystalline Cu2O structured alloys were observed, whereas at higher T (>270 ° C) and higher Zn composition (>25 at%), CuO or ZnO second phases were observed. The absorption coefficient of all Cu-Zn-O alloys was higher than that of phase pure Cu2O. The absorption threshold () was also reduced significantly, for example, at = 2*104 cm-1 the absorption threshold of Cu-Zn-O alloy with 10 at% Zn reduced from 2.4 eV to 2.1 eV. The electrical conductivity of all Cu-Zn-O alloys was measured to be within 2 - 5 mS/cm.

  17. Experimental determination of the calcite-dolomite equilibrium below 200[degree]C: Revised stabilities for dolomite and magnesite support near-equilibrium dolomitization models

    SciTech Connect

    Lafon, G.M.; Otten, G.A.; Bishop, A.M. )

    1992-01-01

    New hydrothermal experiments conducted in Dickson-type and Parr reaction vessels have delimited the calcite-dolomite and dolomite-magnesite equilibria between 125 and 200 C. These experimental data when combined with accurate heat capacities for minerals and ions, require significant increases in the standard enthalpies for the reactions: 2 Calcite + Mg[sup 2+] = Dolomite + Ca[sup 2+] (1), and Dolomite + Mg[sup 2+] = 2 Magnesite + Ca[sup 2+] (2). The revised standard heats are 20.2 kJ for Reaction (1) and 29.9 kJ for Reaction (2). These parameters permit accurate calculation of the calcite-dolomite and dolomite-magnesite equilibria from 0 to 400 C and yield results in excellent agreement with the high-temperature experiments of Rosenberg and Holland (1964, 1967). In consequence, seawater at earth-surface conditions is nearly at equilibrium with dolomite, not grossly supersaturated with it, and dolomitization is bets modeled as a near-equilibrium process. The authors illustrate this approach with models describing dolomitization by hot seawater and by evaporated seawater.

  18. Non-local equilibrium two-phase flow model with phase change in porous media and its application to reflooding of a severely damaged reactor core

    NASA Astrophysics Data System (ADS)

    Bachrata, A.; Fichot, F.; Quintard, M.; Repetto, G.; Fleurot, J.

    2012-05-01

    A generalized non local-equilibrium, three-equation model was developed for the macroscopic description of two-phase flow heat and mass transfer in porous media subjected to phase change. Six pore-scale closure problems were proposed to determine all the effective transport coefficients for representative unit cells. An improved model is presented in this paper with the perspective of application to intense boiling phenomena. The objective of this paper is to present application of this model to the simulation of reflooding of severely damaged nuclear reactor cores. In case of accident at a nuclear power plant, water sources may not be available for a long period of time and the core heats up due to the residual power. Any attempt to inject water during core degradation can lead to quenching and further fragmentation of the core material. The fragmentation of fuel rods and melting of reactor core materials may result in the formation of a "debris bed". The typical particle size in a debris bed might reach few millimeters (characteristic length-scale: 1 to 5 mm), which corresponds to a high permeability porous medium. The proposed two-phase flow model is implemented in the ICARECATHARE code, developed by IRSN to study severe accident scenarios in pressurized water reactors. Currently, the French IRSN has set up two experimental facilities to study debris bed reflooding, PEARL and PRELUDE, with the objective to validate safety models. The PRELUDE program studies the complex two phase flow of water and steam in a porous medium (diameter 180 mm, height 200 mm), initially heated to a high temperature (400°C or 700°C). The series of PRELUDE experiments achieved in 2010 constitute a significant complement to the database of high temperature bottom reflood experimental data. They provide relevant data to understand the progression of the quench front and the intensity of heat transfer. Modeling accurately these experiments required improvements to the reflooding model

  19. An experimental verification of a criterion for forming metastable phases in containerless solidification

    SciTech Connect

    Kuribayashi, K.; Inatomi, Y.; Kumar, M. S. Vijaya

    2015-04-21

    On the thermodynamic condition for forming a metastable phase from undercooled melt in a containerless state, we had proposed a criterion that crystals will preferentially form if they have a smaller entropy of fusion than the entropy of fusion of equilibrium crystals (Kuribayashi et al., Mater. Sci. Eng., A 449–451, 675 (2007)). This criterion is proposed for being applied to materials that exhibit a faceted interface, such as semiconductors and oxides. However, no experimental data that support this criterion have been obtained. From this point, we used an aerodynamic levitator as a tool for forming metastable phases from undercooled melt and verified the above-mentioned criterion using LnFeO{sub 3} (Ln: lanthanide and Y) as the model material. In addition, the condition for double recalescence, which corresponds to forming metastable phases and stable phases, was discussed in terms of competitive 2D isomorphic nucleation of the metastable phase and 3D polymorphic nucleation of the stable phase.

  20. Phase-field crystal modeling of equilibrium bcc-liquid interfaces

    NASA Astrophysics Data System (ADS)

    Wu, Kuo-An; Karma, Alain

    2007-11-01

    We investigate the equilibrium properties of bcc-liquid interfaces modeled with a continuum phase-field crystal (PFC) approach [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)]. A multiscale analysis of the PFC model is carried out which exploits the fact that the amplitudes of crystal density waves decay slowly into the liquid in the physically relevant limit where the freezing transition is weakly first order. This analysis yields a set of coupled equations for these amplitudes that is similar to the set of equations derived from Ginzburg-Landau (GL) theory [K.-A. Wu , Phys. Rev. B 73, 094101 (2006)]. The two sets only differ in the details of higher order nonlinear couplings between different density waves, which is determined by the form of the nonlinearity assumed in the PFC model and by the ansatz that all polygons with the same number of sides have equal weight in GL theory. Despite these differences, for parameters (liquid structure factor and solid density wave amplitude) of Fe determined from molecular dynamics (MD) simulations, the PFC and GL amplitude equations yield very similar predictions for the overall magnitude and anisotropy of the interfacial free-energy and density wave profiles. These predictions are compared with MD simulations as well as numerical solutions of the PFC model.

  1. Experimental Tests of Linear and Nonlinear 3D Equilibrium Models in DIII-D

    NASA Astrophysics Data System (ADS)

    King, J. D.

    2014-10-01

    A major upgrade to the DIII-D magnetic diagnostics has been used to show that linear ideal MHD captures the key features of plasma response to 3D fields over a wide range of conditions, while a nonlinear model disagrees with observations. New measurements on the low and high field sides of the torus allow detailed comparisons with ``synthetic diagnostic'' predictions of several MHD models, in plasmas with edge safety factor (q95) and plasma pressure (β) spanning the range expected for ITER's baseline scenario. Model comparisons with DIII-D data confirm that the linear ideal MHD code MARS-F provides a quantitative description of the plasma response to applied fields with toroidal mode numbers n = 1 and n = 3. Similarly, good experimental agreement is seen for the linearized two-fluid M3DC-1 code and ideal MHD IPEC code. In contrast, the n = 1 plasma response predicted by the nonlinear 3D equilibrium code VMEC is found to disagree with measurement in both amplitude (by a factor of 3 or more) and qualitative structure - perhaps related to VMEC's strong sensitivity to the current density near the plasma edge. The measured plasma response to n = 3 perturbations is characterized by strong variations in amplitude at the high field side as the edge safety factor is varied, in good qualitative agreement with ideal MHD predictions of resonant behavior as rational surfaces reach the edge (q95 = m / 3). However, the resonance at q95 = 11 / 3 appears significantly weaker than the others, which suggests the presence of non-ideal effects - possibly loss of screening currents and formation of islands. This observation may shed new light on the physics of the suppression of edge localized modes (ELMs) by n = 3 magnetic perturbations, which in DIII-D occurs most easily with q95 near 11/3. The success of linear, ideal MHD models, as well as the understanding of the limits of their validity (e.g. edge resonances, and the well-known role of kinetic effects in high β plasmas), will be

  2. Vapor-liquid phase equilibrium for carbon dioxide-n-hexane at 40, 80, and 120/sup 0/C

    SciTech Connect

    Li, Y.H.; Dillard, K.H.; Robinson, R.L. Jr.

    1981-01-01

    Vapor and liquid equilibrium phase compositions have been measured for carbon dioxide-n-hexane at temperatures of 40, 80, and 120/sup 0/C. At each temperature, the pressure range from approximately 6.8 atm (100 psia) to near the system critical pressure was covered. Equilibrium K values for carbon dioxide and n-hexane were calculated from these data. The data from this work are well represented by the Soave Equation of State. When one uses an optimum interaction parameter, C12 = 0.131, in the Soave equation, average errors in the predicted phase compositions (at fixed T and P) are 0.012 and 0.009 for the liquid and vapor phases, respectively.

  3. Two-phase quasi-equilibrium in β-type Ti-based bulk metallic glass composites

    NASA Astrophysics Data System (ADS)

    Zhang, L.; Pauly, S.; Tang, M. Q.; Eckert, J.; Zhang, H. F.

    2016-01-01

    The microstructural evolution of cast Ti/Zr-based bulk metallic glass composites (BMGCs) containing β-Ti still remains ambiguous. This is why to date the strategies and alloys suitable for producing such BMGCs with precisely controllable volume fractions and crystallite sizes are still rather limited. In this work, a Ti-based BMGC containing β-Ti was developed in the Ti-Zr-Cu-Co-Be system. The glassy matrix of this BMGC possesses an exceptional glass-forming ability and as a consequence, the volume fractions as well as the composition of the β-Ti dendrites remain constant over a wide range of cooling rates. This finding can be explained in terms of a two-phase quasi-equilibrium between the supercooled liquid and β-Ti, which the system attains on cooling. The two-phase quasi-equilibrium allows predicting the crystalline and glassy volume fractions by means of the lever rule and we succeeded in reproducing these values by slight variations in the alloy composition at a fixed cooling rate. The two-phase quasi-equilibrium could be of critical importance for understanding and designing the microstructures of BMGCs containing the β-phase. Its implications on the nucleation and growth of the crystalline phase are elaborated.

  4. Two-phase quasi-equilibrium in β-type Ti-based bulk metallic glass composites

    PubMed Central

    Zhang, L.; Pauly, S.; Tang, M. Q.; Eckert, J.; Zhang, H. F.

    2016-01-01

    The microstructural evolution of cast Ti/Zr-based bulk metallic glass composites (BMGCs) containing β-Ti still remains ambiguous. This is why to date the strategies and alloys suitable for producing such BMGCs with precisely controllable volume fractions and crystallite sizes are still rather limited. In this work, a Ti-based BMGC containing β-Ti was developed in the Ti-Zr-Cu-Co-Be system. The glassy matrix of this BMGC possesses an exceptional glass-forming ability and as a consequence, the volume fractions as well as the composition of the β-Ti dendrites remain constant over a wide range of cooling rates. This finding can be explained in terms of a two-phase quasi-equilibrium between the supercooled liquid and β-Ti, which the system attains on cooling. The two-phase quasi-equilibrium allows predicting the crystalline and glassy volume fractions by means of the lever rule and we succeeded in reproducing these values by slight variations in the alloy composition at a fixed cooling rate. The two-phase quasi-equilibrium could be of critical importance for understanding and designing the microstructures of BMGCs containing the β-phase. Its implications on the nucleation and growth of the crystalline phase are elaborated. PMID:26754315

  5. Two-phase quasi-equilibrium in β-type Ti-based bulk metallic glass composites.

    PubMed

    Zhang, L; Pauly, S; Tang, M Q; Eckert, J; Zhang, H F

    2016-01-12

    The microstructural evolution of cast Ti/Zr-based bulk metallic glass composites (BMGCs) containing β-Ti still remains ambiguous. This is why to date the strategies and alloys suitable for producing such BMGCs with precisely controllable volume fractions and crystallite sizes are still rather limited. In this work, a Ti-based BMGC containing β-Ti was developed in the Ti-Zr-Cu-Co-Be system. The glassy matrix of this BMGC possesses an exceptional glass-forming ability and as a consequence, the volume fractions as well as the composition of the β-Ti dendrites remain constant over a wide range of cooling rates. This finding can be explained in terms of a two-phase quasi-equilibrium between the supercooled liquid and β-Ti, which the system attains on cooling. The two-phase quasi-equilibrium allows predicting the crystalline and glassy volume fractions by means of the lever rule and we succeeded in reproducing these values by slight variations in the alloy composition at a fixed cooling rate. The two-phase quasi-equilibrium could be of critical importance for understanding and designing the microstructures of BMGCs containing the β-phase. Its implications on the nucleation and growth of the crystalline phase are elaborated.

  6. Polar fuel constituents: compound identification and equilibrium partitioning between nonaqueous phase liquids and water.

    PubMed

    Schmidt, Torsten C; Kleinert, Peter; Stengel, Caroline; Goss, Kai-Uwe; Haderlein, Stefan B

    2002-10-01

    Groundwater contamination by fuel constituents from nonaqueous phase liquids (NAPLs) on top of the groundwater table is a widespread problem. While leaching of classical fuel constituents such as benzene, toluene, ethylbenzene, and xylenes (BTEX) from NAPLs into groundwater has been studied extensively, little is known about the identity and partitioning of polar fuel components. Our work shows that gasoline commonly contains appreciable amounts of aniline, phenol, and their alkyl-substituted homologues as well as a suite of other polar compounds. To assess the potential for leaching of such compounds from NAPLs into groundwater we measured the equilibrium fuel/water partitioning coefficients, Kfw, of some representative constituents in batch systems. Kfw values for the investigated phenols, anilines, benzotriazoles, and S-heterocycles ranged from 0.2 to 1700. These values are up to 3 orders of magnitude lower than the Kfw of benzene. The NAPL--water partitioning of anilines and phenols strongly depends on the compounds' structure as well as on pH and the gasoline composition (e.g., MTBE content). Linear free energy relationships (LFERs) using Kow or Cwsat failed to predict measured Kfw values of polar solutes. In contrast, a polyparameter approach taking into account molecular interactions (van der Waals forces, hydrogen bonds) between solutes and major gasoline components allows precise a-priori predictions of Kfw values of both polar and BTEX fuel constituents without any fit parameters. Since most of the polar fuel constituents studied here are extracted from NAPLs by groundwater much more efficiently than BTEX, such compounds could form contaminant plumes threatening receiving wells before detectable concentrations of BTEX are present.

  7. Experimental and calculated phases in two as-cast and annealed Mg-Zn-Y alloys

    SciTech Connect

    Farzadfar, S.A.; Sanjari, M.; Jung, I.-H.; Essadiqi, E.; Yue, S.

    2012-01-15

    The CALPHAD (Calculation of Phase Diagram) method was used to select ternary alloys from Mg-Zn-Y system, aimed at determining the role of precipitates in the microstructure and texture evolution of Mg during and after deformation. The selected alloys are Mg-6Zn-1.2Y and Mg-5Zn-2Y. The constituent phases in the as-cast Mg-6Zn-1.2Y alloy are {alpha}-Mg solid solution phase and I (Mg{sub 3}YZn{sub 6}) intermetallic phase. The as-cast Mg-5Zn-2Y alloy is composed of {alpha}-Mg, I and W (Mg{sub 3}Y{sub 2}Zn{sub 3}) phases. The intermetallics in the two alloys form by eutectic reaction, which in Mg-5Zn-2Y alloy results in initially W-phase formation and ultimately I-phase formation during solidification. After heat treatment, the Mg-6Zn-1.2Y and Mg-5Zn-2Y alloys contain nearly the same amount of ternary intermetallics (I and W phases, respectively) in equilibrium with {alpha}-Mg solid solution phase. The main solute in {alpha}-Mg phase is Zn with the same amount in the two alloys. The type and quantity of the phases obtained experimentally disagree with the results obtained from the thermodynamic database. One important discrepancy is that, in Mg-6Zn-1.2Y alloy, the I phase is not stable at the temperature of 430 Degree-Sign C, and that the W phase is the stable phase at this temperature. The differences in the experimental and calculated data indicate that the Mg-Zn-Y system requires to be reassessed with more experimental data. - Highlights: Black-Right-Pointing-Pointer Mg-6Zn-1.2Y and Mg-5Zn-2Y alloys were selected by FactSage Trade-Mark-Sign Thermodynamic software. Black-Right-Pointing-Pointer The I and W intermetallics in the two alloys form by eutectic reaction. Black-Right-Pointing-Pointer The alloys contain similar amounts of different intermetallics in equilibrium with {alpha}-Mg. Black-Right-Pointing-Pointer In Mg-6Zn-1.2Y, the I phase is not stable at the temperature of 430 Degree-Sign C. Black-Right-Pointing-Pointer The hardness of W phase is determined to be

  8. Integrated tokamak modelling taskforce: Validation of the equilibrium reconstruction from experimental data

    SciTech Connect

    Zwingmann, W.; Airaj, M.; Eriksson, L.-G.; Guillerminet, B.; Huysmans, G. T. A.; Imbeaux, F.; Moreau, Ph.; McCarthy, P.; Strand, P.

    2008-03-19

    The Integrated tokamak modelling taskforce was set up to provide the European scientific community with simulation tools for preparing and analysing discharges of fusion experiments. We will report on recent progress made on the taskforce project on equilibrium and linear stability. A generic data structure has been devised to describe the geometry of a machine and physical processes in the discharge. This data structure is used to interface all individual analysis program within the taskforce. One of the analysis tools, the equilibrium code EFIT-ITM, based on the EFIT code written by L. L. Lao, has been completely rewritten in order to make it suitable for the ITM. It has algorithm enhancements to increase execution speed, and the ability to treat anisotropic pressure and deviation from axisymmetry. The reconstruction code is now completely independent of the machine description. First results on veriflcation and validation of the new tool are presented.

  9. Causality and non-equilibrium second-order phase transitions in inhomogeneous systems

    NASA Astrophysics Data System (ADS)

    del Campo, A.; Kibble, T. W. B.; Zurek, W. H.

    2013-10-01

    When a second-order phase transition is crossed at a finite rate, the evolution of the system stops being adiabatic as a result of the critical slowing down in the neighborhood of the critical point. In systems with a topologically nontrivial vacuum manifold, disparate local choices of the ground state lead to the formation of topological defects. The universality class of the transition imprints a signature on the resulting density of topological defects: it obeys a power law in the quench rate, with an exponent dictated by a combination of the critical exponents of the transition. In inhomogeneous systems the situation is more complicated, as the spontaneous symmetry breaking competes with bias caused by the influence of the nearby regions that already chose the new vacuum. As a result, the choice of the broken symmetry vacuum may be inherited from the neighboring regions that have already entered the new phase. This competition between the inherited and spontaneous symmetry breaking enhances the role of causality, as the defect formation is restricted to a fraction of the system where the front velocity surpasses the relevant sound velocity and phase transition remains effectively homogeneous. As a consequence, the overall number of topological defects can be substantially suppressed. When the fraction of the system is small, the resulting total number of defects is still given by a power law related to the universality class of the transition, but exhibits a more pronounced dependence on the quench rate. This enhanced dependence complicates the analysis but may also facilitate experimental testing of defect formation theories.

  10. Reflection of no equilibrium two Phase Processes of Filtration in heterogeneous Media in the active seism acoustic borehole monitoring Data

    NASA Astrophysics Data System (ADS)

    Hachay, Olga; Dryagin, Veniamin; Igolkina, Galina; Khachay, Oleg

    2013-04-01

    It is provided a comparison of no equilibrium effects by independent hydro dynamical and seism acoustic influence on an oil layer. It is known, that by drainage and steeps the hysteresis effect on curves of the relative phase permeability in dependence from porous medium water saturation by some cycles of influence: drainage-steep-drainage is observed. In earlier papers the analysis of the seism acoustic monitoring data in regimes of phone radiation, response on the first influence of given frequency and on the second influence is developed. For the analysis of seism acoustic response in time on fixed intervals along the borehole an algorithm of phase diagrams of the state of many phase medium is suggested In that paper on the base of developed algorithm a new algorithm of analyze of space, but integral in time for equal observation periods changing by the method of phase diagram state of many phase medium in the oil layer is developed. The paper was supported by the Program of Presidium UB RAS 2012-2014. Key words: Oil and gas deposits, seism acoustic borehole monitoring data, new method of processing, reflection of no equilibrium two phase processes, heterogeneous media.

  11. Information performances and illative sequences: Sequential organization of explanations of chemical phase equilibrium

    NASA Astrophysics Data System (ADS)

    Brown, Nathaniel James Swanton

    While there is consensus that conceptual change is surprisingly difficult, many competing theories of conceptual change co-exist in the literature. This dissertation argues that this discord is partly the result of an inadequate account of the unwritten rules of human social interaction that underlie the field's preferred methodology---semi-structured interviewing. To better understand the contributions of interaction during explanations, I analyze eight undergraduate general chemistry students as they attempt to explain to various people, for various reasons, why phenomena involving chemical phase equilibrium occur. Using the methods of interaction analysis, I characterize the unwritten, but systematic, rules that these participants follow as they explain. The result is a description of the contributions of interaction to explaining. Each step in each explanation is a jointly performed expression of a subject-predicate relation, an interactive accomplishment I call an information performance (in-form, for short). Unlike clauses, in-forms need not have a coherent grammatical structure. Unlike speaker turns, in-forms have the clear function of expressing information. Unlike both clauses and speaker turns, in-forms are a co-construction, jointly performed by both the primary speaker and the other interlocutor. The other interlocutor strongly affects the form and content of each explanation by giving or withholding feedback at the end of each in-form, moments I call feedback-relevant places. While in-forms are the bricks out of which the explanation is constructed, they are secured by a series of inferential links I call an illative sequence. Illative sequences are forward-searching, starting with a remembered fact or observation and following a chain of inferences in the hope it leads to the target phenomenon. The participants treat an explanation as a success if the illative sequence generates an in-form that describes the phenomenon. If the illative sequence does

  12. Experimental phasing using zinc anomalous scattering

    SciTech Connect

    Cha, Sun-Shin; An, Young Jun; Jeong, Chang-Sook; Kim, Min-Kyu; Lee, Sung-Gyu; Lee, Kwang-Hoon; Oh, Byung-Ha

    2012-09-01

    The surface of proteins can be charged with zinc ions and the anomalous signals from these zinc ions can be used for structure determination of proteins. Zinc is a suitable metal for anomalous dispersion phasing methods in protein crystallography. Structure determination using zinc anomalous scattering has been almost exclusively limited to proteins with intrinsically bound zinc(s). Here, it is reported that multiple zinc ions can easily be charged onto the surface of proteins with no intrinsic zinc-binding site by using zinc-containing solutions. Zn derivatization of protein surfaces appears to be a largely unnoticed but promising method of protein structure determination.

  13. Kinetic calibration using dominant pre-equilibrium desorption for on-site and in vivo sampling by solid-phase microextraction.

    PubMed

    Zhou, Simon Ningsun; Zhao, Wennan; Pawliszyn, Janusz

    2008-01-15

    A new kinetic calibration was developed using dominant pre-equilibrium desorption by solid-phase microextracton. The calibration was based on isotropism between absorption and desorption, which was proved theoretically and experimentally in an aqueous solution and semisolid matrix. This approach allows for the calibration of absorption using desorption to compensate for matrix effects. Moreover, concentration profiles are initially proposed to verify isotropism between the absorption and desorption, while providing a linear approach to obtain time constants for the purpose of quantitative analysis. This linear approach is more convenient, robust, and accurate than the nonlinear version with the previously used time profiles. Furthermore, the target analytes are used as the internal standards; thus, radioactive or deuterated internal standards are not necessary. In addition, dominant pre-equilibrium desorption utilizes the pre-equilibrium approach and offers a shorter sample preparation time, which is typically suitable for in vivo sampling. This kinetic calibration method was successfully applied to prepare samples of polycyclic aromatic hydrocarbons in a flow-through system and in vivo pesticide sampling in a jade plant (Crassula ovata).

  14. Verification of ab-initio mixing enthalpy using thermodynamic simulation of phase equilibrium and the temperature dependences of the heat capacity of the bcc Fe- Cr alloys

    NASA Astrophysics Data System (ADS)

    Udovsky, A. L.; Vasilyev, D. A.

    2016-04-01

    The paper deals with application of physical-empirical models for the thermodynamic description of the bcc Fe-Cr alloys and phase equilibrium, as well as prediction of behavior of the temperature dependences of the specific heat of alloys. This approach allowed performing verification of ab-initio calculations results obtained by different authors for the mixing enthalpy at 0K which were used to assess the chemical part of the mixing enthalpy. Analysis of calculated phase diagram fragments and the temperature dependences of heat capacities for two alloy compositions and their comparison with experimental data, has allowed us to estimate the degree of reliability of various approximations used in ab-initio calculations, and thereby realize their verification for further practical use.

  15. Phase-equilibrium modelling of blueschists from the Vestgötabreen Complex (SW Svalbard)

    NASA Astrophysics Data System (ADS)

    Kośmińska, Karolina; Majka, Jarosław; Manecki, Maciej; Lorenz, Henning; Kozub, Gabriela

    2014-05-01

    In Svalbard Archipelago, blueschists are known from Motalafjella area (Oscar II Land). They belong to the Vestgötabreen Complex, which is divided into a Lower (LU) and Upper Unit (UU). The former is composed of high pressure-low temperature (HP-LT) metasediments. The latter consists mainly of blueschists and eclogites. Various radiometric dating yielded an age of c. 470 Ma for the HP-LT metamorphism in the Motalafjella area. The pressure-temperature (P-T) conditions for carpholite-bearing schists from LU have been estimated to c. 16 kbar and 330-450°C (Agard et al., 2005), whereas eclogites from UU indicate peak conditions of 18-24 kbar and 580-640°C (Hirajima et al., 1988). During the fieldwork in 2011, blueschists were also discovered at the western coast of Nordenskiöld Land. They form isolated bodies enclosed within metasedimentary units, but their tectonic position is still under debate. Preliminary P-T estimates indicate peak pressure conditions of c. 17 kbar and 480°C (Kośmińska et al., in revision). The age of metamorphism is unknown, however P-T conditions as well as metamorphic assemblage suggest that the blueschists from Nordenskiöld Land may be an equivalent of these in the Vestgötabreen Complex. Samples of blueschists from UU have been collected on Skipperryggen. They consist mainly of glaucophane, garnet, white micas (phengite and paragonite), rutile, lawsonite and chlorite. The garnet typically forms euhedral to subhedral porphyroblasts which contain voluminous inclusions. Its composition varies from Alm63Prp13Grs22Sps2 in the cores to Alm60Prp19Grs20Sps1 in the rims. The change in chemical zoning is rather gradual. The garnet shows bowl-shaped pyrope profiles and opposite almandine trends. The P-T conditions were estimated using phase equilibrium modeling. Preliminary modeling in the NCKFMMnASHTO system yields peak pressure conditions at c. 20 kbar and 520°C. The estimated P-T conditions for the blueschists from Skipperryggen are in

  16. Experimental clean combustor program, phase 2

    NASA Technical Reports Server (NTRS)

    Roberts, R.; Peduzzi, A.; Vitti, G. E.

    1976-01-01

    The alternate fuels investigation objective was to experimentally determine the impacts, if any, on exhaust emissions, performance, and durability characteristics of the hybrid and vorbix low pollution combustor concepts when operated on test fuels which simulate composition and property changes which might result from future broadened aviation turbine fuel specifications or use of synthetically derived crude feedstocks. Results of the program indicate a significant increase in CO and small NOX increase in emissions at idle for both combustor concepts, and an increase in THC for the vorbix concept. Minimal impact was observed on gaseous emissions at high power. The vorbix concept exhibited significant increase in exhaust smoke with increasing fuel aromatic content. Altitude stability was not affected for the vorbix combustor, but was substantially reduced for the hybrid concept. Severe carbon deposition was observed in both combustors following limited endurance testing with No. 2 home heat fuel. Liner temperature levels were insensitive to variations in aromatic content over the range of conditions investigated.

  17. Experimental determination of equilibrium constant for the complexing reaction of nitric oxide with hexamminecobalt(II) in aqueous solution.

    PubMed

    Mao, Yan-Peng; Chen, Hua; Long, Xiang-Li; Xiao, Wen-de; Li, Wei; Yuan, Wei-Kang

    2009-02-15

    Ammonia solution can be used to scrub NO from the flue gases by adding soluble cobalt(II) salts into the aqueous ammonia solutions. The hexamminecobalt(II), Co(NH3)6(2+), formed by ammonia binding with Co2+ is the active constituent of eliminating NO from the flue gas streams. The hexamminecobalt(II) can combine with NO to form a complex. For the development of this process, the data of the equilibrium constants for the coordination between NO and Co(NH3)6(2+)over a range of temperature is very important. Therefore, a series of experiments were performed in a bubble column to investigate the chemical equilibrium. The equilibrium constant was determined in the temperature range of 30.0-80.0 degrees C under atmospheric pressure at pH 9.14. All experimental data fit the following equation well: [see text] where the enthalpy and entropy are DeltaH degrees = - (44.559 +/- 2.329)kJ mol(-1) and DeltaS degrees = - (109.50 +/- 7.126) J K(-1)mol(-1), respectively.

  18. Effect of aircraft noise on the equilibrium of airport residents: Longitudinal study around Roissy, phase 3

    NASA Technical Reports Server (NTRS)

    Francois, J.

    1981-01-01

    The effects of airplane noise on the mental equilibrium of residents living near airports are discussed, and based on population sample surveys involving health questionnaires and self-administered personality tests. Progressive changes were observed on the part of residents living near a large airport.

  19. Teaching the Concept of Gibbs Energy Minimization through Its Application to Phase-Equilibrium Calculation

    ERIC Educational Resources Information Center

    Privat, Romain; Jaubert, Jean-Noe¨l; Berger, Etienne; Coniglio, Lucie; Lemaitre, Ce´cile; Meimaroglou, Dimitrios; Warth, Vale´rie

    2016-01-01

    Robust and fast methods for chemical or multiphase equilibrium calculation are routinely needed by chemical-process engineers working on sizing or simulation aspects. Yet, while industrial applications essentially require calculation tools capable of discriminating between stable and nonstable states and converging to nontrivial solutions,…

  20. Phase Equilibrium Study of ZnO-"FeO"-SiO2 System at Fixed Po2 10-8 atm

    NASA Astrophysics Data System (ADS)

    Liu, Hongquan; Cui, Zhixiang; Chen, Mao; Zhao, Baojun

    2016-02-01

    Experimental studies of phase equilibria and liquidus temperatures have been carried out in the systems "FeO"-SiO2 and ZnO-"FeO"-SiO2 at Po2 10-8 atm. Research techniques have been developed to enable the ZnO-containing system to be investigated under reducing conditions controlled by CO-CO2 gas mixture. The experimental approach includes master slag preparation, high-temperature equilibration, quench, and electron probe X-ray microanalysis (EPMA). Phase compositions in the quenched samples were measured by EPMA and used for construction of phase diagram. It was found that the isotherms of the system ZnO-"FeO"-SiO2 at Po2 10-8 atm are significantly different from those in equilibrium with metallic iron and those predicted by FactSage. The presence of ZnO in copper smelting slag significantly increases the liquidus temperature in spinel primary phase field. Partitioning of ZnO in liquid and spinel is also discussed in this paper.

  1. Improving experimental phases for strong reflections prior to density modification

    SciTech Connect

    Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.; Read, Randy J.

    2013-09-20

    Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. Lastly, a computer program,SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.

  2. Improving experimental phases for strong reflections prior to density modification

    DOE PAGES

    Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.; Read, Randy J.

    2013-09-20

    Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number ofmore » strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. Lastly, a computer program,SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.« less

  3. Statistical Thermodynamics of an "Open" Hard Sphere System on the Equilibrium Fluid Isotherm: Study of Properties of the Freezing Transition Without Direct Involvement of the Equilibrium Solid Phase

    NASA Astrophysics Data System (ADS)

    Reiss, Howard; Manzanares, José A.

    2016-09-01

    Using several theoretical toolsldots (i) the nucleation theorem, (ii) an equivalent cavity, (iii) the reversible work of adding a cavity to an open hard sphere system, and (iv) the theory of "stability"... the authors estimated the density at which the hard sphere freezing transition occurs. No direct involvement of the equilibrium solid phase is involved. The reduced density \\uppi a^3ρ _f/6 (where a is the hard sphere diameter and ρ _f is the actual density at which freezing occurs) is found to be 0.4937 while the value obtained by computer simulation is 0.494. The agreement is good, but the new method still contains some approximation. However, the approximation is based on the idea that at a density just below ρ _f the fluid adopts a distorted structure resembling the solid, but different enough so that long-range order vanishes. Initial loss of stability may not be involved in every fluid-solid transition, but it may be an early step in the hard sphere and related systems.

  4. Experimental observation of the hot-electron equilibrium in a minimum-B mirror plasma

    SciTech Connect

    Smatlak, D.L.; Chen, X.; Lane, B.G.; Hokin, S.A.; Post, R.S.

    1987-05-04

    Measurements of the hot-electron (T = 450 keV, n = 2 x 10/sup 11/ cm/sup -3/) equilibrium in the Constance B minimum-B magnetic mirror show that the pressure profile is peaked off the axis and is shaped like the seam on a baseball. This curve is the drift surface of the deeply trapped electrons and the location of the strongest microwave heating. The configuration is stable and decays quiescently on the hot-electron collisional time scale (1--2 s) after the microwave power is turned off. According to 1D pressure-weighted ..integral.. dl/B analysis this plasma configuration is expected to be unstable.

  5. Clusters in sedimentation equilibrium for an experimental hard-sphere-plus-dipolar Brownian colloidal system

    PubMed Central

    Newman, Hugh D.; Yethiraj, Anand

    2015-01-01

    In this work, we use structure and dynamics in sedimentation equilibrium, in the presence of gravity, to examine, via confocal microscopy, a Brownian colloidal system in the presence of an external electric field. The zero field equation of state (EOS) is hard sphere without any re-scaling of particle size, and the hydrodynamic corrections to the long-time self-diffusion coefficient are quantitatively consistent with the expected value for hard spheres. Care is taken to ensure that both the dimensionless gravitational energy, which is equivalent to a Peclet number Peg, and dipolar strength Λ are of order unity. In the presence of an external electric field, anisotropic chain-chain clusters form; this cluster formation manifests itself with the appearance of a plateau in the diffusion coefficient when the dimensionless dipolar strength Λ ~ 1. The structure and dynamics of this chain-chain cluster state is examined for a monodisperse system for two particle sizes. PMID:26323363

  6. Experimental verification of phase retrieval of microbeads in high-speed phase imaging using digital holography

    NASA Astrophysics Data System (ADS)

    Matoba, Osamu; Xia, Peng; Quan, Xiangyu; Nagahama, Naoya; Tanimoto, Shunsuke; Nitta, Kouichi; Awatsuji, Yasuhiro

    2016-06-01

    One of fast measurement systems of μm-size phase objects based on digital holographic microscope with transmission geometry is presented. For building a 3D inspection system of the phase objects, the improvement of recovered phase image is discussed. Under the CW laser illumination, the movement afterimage of phase object was observed. The phase object is recovered by deconvolution filter. Experimental and numerical evaluation are presented.

  7. A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of thymine from microwave rotational constants and coupled-cluster computations

    NASA Astrophysics Data System (ADS)

    Vogt, Natalja; Demaison, Jean; Ksenafontov, Denis N.; Rudolph, Heinz Dieter

    2014-11-01

    Accurate equilibrium, re, structures of thymine have been determined using two different, and to some extent complementary techniques. The composite ab initio Born-Oppenheimer, re(best ab initio), structural parameters are obtained from the all-electron CCSD(T) and MP2 geometry optimizations using Gaussian basis sets up to quadruple-zeta quality. The semi-experimental mixed estimation method, where internal coordinates are fitted concurrently to equilibrium rotational constants and geometry parameters obtained from a high level of electronic structure theory. The equilibrium rotational constants are derived from experimental effective ground-state rotational constants and rovibrational corrections based on a quantum-chemical cubic force field. Equilibrium molecular structures accurate to 0.002 Å and 0.2° have been determined. This work is one of a few accurate equilibrium structure determinations for large molecules. The poor behavior of Kraitchman's equations is discussed.

  8. Experimental investigation and application of the equilibrium rutile + orthopyroxene = quartz + ilmenite

    USGS Publications Warehouse

    Hayob, J.L.; Bohlen, S.R.; Essene, E.J.

    1993-01-01

    Equilibria in the Sirf (Silica-Ilmenite-Rutile-Ferrosilite) system: {Mathematical expression} have been calibrated in the range 800-1100?? C and 12-26 kbar using a piston-cylinder apparatus to assess the potential of the equilibria for geobarometry in granulite facies assemblages that lack garnet. Thermodynamic calculations indicate that the two end-member equilibria involving quartz + geikielite = rutile + enstatite, and quartz + ilmenite = rutile + ferrosilite, are metastable. We therefore reversed equilibria over the compositional range Fs40-70, using Ag80Pd20 capsules with {Mathematical expression} buffered at or near iron-wu??stite. Ilmenite compositions coexisting with orthopyroxene are {Mathematical expression} of 0.06 to 0.15 and {Mathematical expression} of 0.00 to 0.01, corresponding to KD values of 13.3, 10.2, 9.0 and 8.0 (??0.5) at 800, 900, 1000 and 1100?? C, respectively, where KD=(XMg/XFe)Opx/(XMg/XFe)Ilm. Pressures have been calculated using equilibria in the Sirf system for granulites from the Grenville Province of Ontario and for granulite facies xenoliths from central Mexico. Pressures are consistent with other well-calibrated geobarometers for orthopyroxeneilmenite pairs from two Mexican samples in which oxide textures appear to represent equilibrium. Geologically unreasonable pressures are obtained, however, where oxide textures are complex. Application of data from this study on the equilibrium distribution of iron and magnesium between ilmenite and orthopyroxene suggests that some ilmenite in deep crustal xenoliths is not equilibrated with coexisting pyroxene, while assemblages from exposed granulite terranes have reequilibrated during retrogression. The Sirf equilibria are sensitive to small changes in composition and may be used for determination of activity/composition (a/X) relations of orthopyroxene if an ilmenite model is specified. A symmetric regular solution model has been used for orthopyroxene in conjunction with activity models

  9. 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...

  10. An interactive computer code for calculation of gas-phase chemical equilibrium (EQLBRM)

    NASA Technical Reports Server (NTRS)

    Pratt, B. S.; Pratt, D. T.

    1984-01-01

    A user friendly, menu driven, interactive computer program known as EQLBRM which calculates the adiabatic equilibrium temperature and product composition resulting from the combustion of hydrocarbon fuels with air, at specified constant pressure and enthalpy is discussed. The program is developed primarily as an instructional tool to be run on small computers to allow the user to economically and efficiency explore the effects of varying fuel type, air/fuel ratio, inlet air and/or fuel temperature, and operating pressure on the performance of continuous combustion devices such as gas turbine combustors, Stirling engine burners, and power generation furnaces.

  11. Improving experimental phases for strong reflections prior to density modification

    SciTech Connect

    Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.; Read, Randy J.

    2013-10-01

    A genetic algorithm has been developed to optimize the phases of the strongest reflections in SIR/SAD data. This is shown to facilitate density modification and model building in several test cases. Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005 ▶), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. A computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.

  12. Experimental investigation of the Cd-Pr phase diagram.

    PubMed

    Reichmann, Thomas L; Effenberger, Herta S; Ipser, Herbert

    2014-01-01

    The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard's rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values.

  13. Experimental Investigation of the Cd-Pr Phase Diagram

    PubMed Central

    Reichmann, Thomas L.; Effenberger, Herta S.; Ipser, Herbert

    2014-01-01

    The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard’s rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values. PMID:24718502

  14. Experimental investigation of the Cd-Pr phase diagram.

    PubMed

    Reichmann, Thomas L; Effenberger, Herta S; Ipser, Herbert

    2014-01-01

    The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard's rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values. PMID:24718502

  15. Experimental implementation of phase locking in a nonlinear interferometer

    SciTech Connect

    Wang, Hailong; Jing, Jietai; Marino, A. M.

    2015-09-21

    Based upon two cascade four-wave mixing processes in two identical hot rubidium vapor cells, a nonlinear interferometer has been experimentally realized [Jing et al., Appl. Phys. Lett. 99, 011110 (2011); Hudelist et al., Nat. Commun. 5, 3049 (2014)]. It has a higher degree of phase sensitivity than a traditional linear interferometer and has many potential applications in quantum metrology. Phase locking of the nonlinear interferometer is needed before it can find its way into applications. In this letter, we investigate the experimental implementation of phase locking of the relative phase between the three beams at different frequencies involved in such a nonlinear interferometer. We have utilized two different methods, namely, beat note locking and coherent modulation locking. We find that coherent modulation locking can achieve much better phase stability than beat note locking in our system. Our results pave the way for real applications of a nonlinear interferometer in precision measurement and quantum manipulation, for example, phase control in phase-sensitive N-wave mixing process, N-port nonlinear interferometer and quantum-enhanced real-time phase tracking.

  16. Experimental study on confined two-phase jets

    SciTech Connect

    Levy, Y.; Albagli, D. )

    1991-09-01

    The basic mixing phenomena in confined, coaxial, particle-laden turbulent flows are studied within the scope of ram combustor research activities. Cold-flow experiments in a relatively simple configuration of confined, coaxial two-phase jets provided both qualitative and quantitative insight on the multiphase mixing process. Pressure, tracer gas concentration, and two-phase velocity measurements revealed that unacceptably long ram combustors are needed for complete confined jet mixing. Comparison of the experimental results with a previous numerical simulation displayed a very good agreement, indicating the potential of the experimental facility for validation of computational parametric studies. 38 refs.

  17. LEPER: Library of Experimental PhasE Relations

    NASA Astrophysics Data System (ADS)

    Davis, F.; Gordon, S.; Mukherjee, S.; Hirschmann, M.; Ghiorso, M.

    2006-12-01

    The Library of Experimental PhasE Relations (LEPER) seeks to compile published experimental determinations of magmatic phase equilibria and provide those data on the web with a searchable and downloadable interface. Compiled experimental data include the conditions and durations of experiments, the bulk compositions of experimental charges, and the identity, compositions and proportions of phases observed, and, where available, estimates of experimental and analytical uncertainties. Also included are metadata such as the type of experimental device, capsule material, and method(s) of quantitative analysis. The database may be of use to practicing experimentalists as well as the wider Earth science community. Experimentalists may find the data useful for planning new experiments and will easily be able to compare their results to the full body of previous experimentnal data. Geologists may use LEPER to compare rocks sampled in the field with experiments performed on similar bulk composition or with experiments that produced similar-composition product phases. Modelers may use LEPER to parameterize partial melting of various lithologies. One motivation for compiling LEPER is for calibration of updated and revised versions of MELTS, however, it is hoped that the availability of LEPER will facilitate formulation and calibration of additional thermodynamic or empirical models of magmatic phase relations and phase equilibria, geothermometers and more. Data entry for LEPER is occuring presently: As of August, 2006, >6200 experiments have been entered, chiefly from work published between 1997 and 2005. A prototype web interface has been written and beta release on the web is anticipated in Fall, 2006. Eventually, experimentalists will be able to submit their new experimental data to the database via the web. At present, the database contains only data pertaining to the phase equilibria of silicate melts, but extension to other experimental data involving other fluids or

  18. Pigeons (Columba livia) approach Nash equilibrium in experimental Matching Pennies competitions.

    PubMed

    Sanabria, Federico; Thrailkill, Eric

    2009-03-01

    The game of Matching Pennies (MP), a simplified version of the more popular Rock, Papers, Scissors, schematically represents competitions between organisms with incentives to predict each other's behavior. Optimal performance in iterated MP competitions involves the production of random choice patterns and the detection of nonrandomness in the opponent's choices. The purpose of this study was to replicate systematic deviations from optimal choice observed in humans when playing MP, and to establish whether suboptimal performance was better described by a modified linear learning model or by a more cognitively sophisticated reinforcement-tracking model. Two pairs of pigeons played iterated MP competitions; payoffs for successful choices (e.g., "Rock" vs. "Scissors") varied within experimental sessions and across experimental conditions, and were signaled by visual stimuli. Pigeons' behavior adjusted to payoff matrices; divergences from optimal play were analogous to those usually demonstrated by humans, except for the tendency of pigeons to persist on prior choices. Suboptimal play was well characterized by a linear learning model of the kind widely used to describe human performance. This linear learning model may thus serve as default account of competitive performance against which the imputation of cognitively sophisticated processes can be evaluated.

  19. Experimental Investigation of the Instability of the Mechanical Equilibrium of a Four-Component Mixture with Ballast Gases

    NASA Astrophysics Data System (ADS)

    Moldabekova, M. S.; Asembaeva, M. K.; Akzholova, A. A.

    2016-03-01

    The instability of the mechanical equilibrium of the diffusion mixing of a four-component mixture with ballast gases by the two-flask method was investigated experimentally. The main gases helium and methane were diluted with nitrous oxide and propane, respectively. An analysis of the evolution of the diffusion mixing of these gases with time has shown that, in the case where the diffusion proceeding in a system with a ballast gas is unstable, in it there arises circulation of the gas-diluent by the diffusion channel from one flask to the other of a diffusion apparatus. It was established that the circulation of the ballast gas by the diffusion channel makes it possible to sustain the unsteady multicomponent diffusion during a long time and, in so doing, to decelerate the change of this regime to the regime of stable mass transfer.

  20. Experimental Evidence of Momentum Transport Induced by an Up-Down Asymmetric Magnetic Equilibrium in Toroidal Plasmas

    SciTech Connect

    Camenen, Y.; Peeters, A. G.; Casson, F. J.; Hornsby, W. A.; Snodin, A. P.; Szepesi, G.; Bortolon, A.; Duval, B. P.; Federspiel, L.; Karpushov, A. N.; Piras, F.; Sauter, O.

    2010-09-24

    The first experimental evidence of parallel momentum transport generated by the up-down asymmetry of a toroidal plasma is reported. The experiments, conducted in the Tokamak a Configuration Variable, were motivated by the recent theoretical discovery of ion-scale turbulent momentum transport induced by an up-down asymmetry in the magnetic equilibrium. The toroidal rotation gradient is observed to depend on the asymmetry in the outer part of the plasma leading to a variation of the central rotation by a factor of 1.5-2. The direction of the effect and its magnitude are in agreement with theoretical predictions for the eight possible combinations of plasma asymmetry, current, and magnetic field.

  1. Significance of vapor phase chemical reactions on CVD rates predicted by chemically frozen and local thermochemical equilibrium boundary layer theories

    NASA Technical Reports Server (NTRS)

    Gokoglu, Suleyman A.

    1988-01-01

    This paper investigates the role played by vapor-phase chemical reactions on CVD rates by comparing the results of two extreme theories developed to predict CVD mass transport rates in the absence of interfacial kinetic barrier: one based on chemically frozen boundary layer and the other based on local thermochemical equilibrium. Both theories consider laminar convective-diffusion boundary layers at high Reynolds numbers and include thermal (Soret) diffusion and variable property effects. As an example, Na2SO4 deposition was studied. It was found that gas phase reactions have no important role on Na2SO4 deposition rates and on the predictions of the theories. The implications of the predictions of the two theories to other CVD systems are discussed.

  2. Phase Equilibrium Studies of Savannah River Tanks and Feed Streams for the Salt Waste Processing Facility

    SciTech Connect

    Weber, C.F.

    2001-06-19

    A chemical equilibrium model is developed and used to evaluate supersaturation of tanks and proposed feed streams to the Salt Waste Processing Facility. The model uses Pitzer's model for activity coefficients and is validated by comparison with a variety of thermodynamic data. The model assesses the supersaturation of 13 tanks at the Savannah River Site (SRS), indicating that small amounts of gibbsite and or aluminosilicate may form. The model is also used to evaluate proposed feed streams to the Salt Waste Processing Facility for 13 years of operation. Results indicate that dilutions using 3-4 M NaOH (about 0.3-0.4 L caustic per kg feed solution) should avoid precipitation and reduce the Na{sup +} ion concentration to 5.6 M.

  3. 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.

  4. 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

  5. Precalculated phase equilibrium models for geophysical properties of the crust and mantle as a function of composition

    NASA Astrophysics Data System (ADS)

    Zunino, A.; Connolly, J. A. D.; Khan, A.

    2011-04-01

    The use of phase equilibrium calculations to compute physical properties of rocks has become commonplace in geophysical modeling. Typically, the phase equilibrium calculations are used to construct two-dimensional tables of rock properties as a function of pressure and temperature. We document a computer program that can be used to assemble a three-dimensional table that accounts for compositional variations from such two-dimensional tables. A user-selected interpolation scheme is used to recover data from the tables as continuous function of its independent variables. We illustrate the utility of the program using two examples. The first explores the effect of water content of an average continental crust composition. As water content is the primary parameter controlling the amount of melt and/or low-density fluid present in the crust, this model provides a basis for assessing the impact of fluids on the geophysical properties of the crust. In the second example, we model the mantle composition as a mixture between harzburgitic and basaltic end-members. We show that for purposes of seismic velocity calculations, the continuum model is well approximated by interpolation from a table in which the compositional variable is sampled at 10% intervals. The tables for both examples are provided electronically as ready-to-use geophysical tools.

  6. Experimental verification of electro-refractive phase modulation in graphene

    PubMed Central

    Mohsin, Muhammad; Neumaier, Daniel; Schall, Daniel; Otto, Martin; Matheisen, Christopher; Lena Giesecke, Anna; Sagade, Abhay A.; Kurz, Heinrich

    2015-01-01

    Graphene has been considered as a promising material for opto-electronic devices, because of its tunable and wideband optical properties. In this work, we demonstrate electro-refractive phase modulation in graphene at wavelengths from 1530 to 1570 nm. By integrating a gated graphene layer in a silicon-waveguide based Mach-Zehnder interferometer, the key parameters of a phase modulator like change in effective refractive index, insertion loss and absorption change are extracted. These experimentally obtained values are well reproduced by simulations and design guidelines are provided to make graphene devices competitive to contemporary silicon based phase modulators for on-chip applications. PMID:26061415

  7. Analytical and experimental study of high phase order induction motors

    NASA Technical Reports Server (NTRS)

    Klingshirn, Eugene A.

    1989-01-01

    Induction motors having more than three phases were investigated to determine their suitability for electric vehicle applications. The objective was to have a motor with a current rating lower than that of a three-phase motor. The name chosen for these is high phase order (HPO) motors. Motors having six phases and nine phases were given the most attention. It was found that HPO motors are quite suitable for electric vehicles, and for many other applications as well. They have characteristics which are as good as or better than three-phase motors for practically all applications where polyphase induction motors are appropriate. Some of the analysis methods are presented, and several of the equivalent circuits which facilitate the determination of harmonic currents and losses, or currents with unbalanced sources, are included. The sometimes large stator currents due to harmonics in the source voltages are pointed out. Filters which can limit these currents were developed. An analysis and description of these filters is included. Experimental results which confirm and illustrate much of the theory are also included. These include locked rotor test results and full-load performance with an open phase. Also shown are oscillograms which display the reduction in harmonic currents when a filter is used with the experimental motor supplied by a non-sinusoidal source.

  8. Phase equilibrium and preparation, crystallization and viscous sintering of glass in the alumina-silica-lanthanum phosphate system

    NASA Astrophysics Data System (ADS)

    He, Feng

    The phase equilibrium, viscosity of melt-quenched glasses, and processing of sol-gel glasses of the alumina-silica-lanthanum phosphate system were studied. These investigations were directed towards serving the objective of synthesizing nano-structured ceramic-matrix-composites via controlled crystallization of glass precursors. The thermal stability, phase equilibrium, and liquidus temperatures of the alumina- and mullite-lanthanum phosphate systems are determined. An iridium wire heater was constructed to anneal samples up to 2200°C. Phosphorus evaporation losses were significant at high temperatures, especially over 1800°C. The tentative phase diagrams of the two quasi-binary systems were presented. The viscosity of the melt-quenched mullite-lanthanum phosphate glasses was measured by three different methods, including viscous sintering of glass powder compacts, neck formation between two Frenkel glass beads, and thermal analysis of the glass transition. Improved methodologies were developed for applying the interpretative mathematical models to the results of the sintered powder and thermal analytical experiments. Good agreement was found between all three methods for both absolute values and temperature dependence. A sol-gel process was developed as a low temperature route to producing glasses. A unique, single phase mullite gel capable of low temperature (575°C) mullitization was made from tetraethoxysilane and aluminum isopropoxide at room temperature in three days. Low temperature crystallization was attributed to the avoidance of phase segregation during gel formation and annealing. This was greatly enhanced by a combination of low temperature preheating in the amorphous state, a high heating rate during crystallization and low water content. The Al2O3 content in mullite (61-68 mol%) depended on the highest annealing temperature. Two mullite-lanthanum phosphate gels were made based upon modifying the chemical procedures used for the homogeneous single

  9. Phase-equilibrium geobarometers for silicic rocks based on rhyolite-MELTS

    NASA Astrophysics Data System (ADS)

    Gualda, G. A.; Ghiorso, M. S.; Begue, F.; Pamukcu, A. S.; Gravley, D. M.

    2013-12-01

    Constraining the pressure of crystallization of magmas is an important but elusive task. We propose here a method to derive crystallization pressures for rocks that preserve glass compositions (either glass inclusions or matrix glass) representative of equilibration between melt, quartz, and 1 or 2 feldspars. The method relies on the shift of the quartz-feldspar saturation surface towards higher silica with decreasing pressure. The critical realization is that melt, quartz and feldspars need to be in equilibrium at the liquidus for the melt composition of interest. Thus, this method consists of calculating the saturation surfaces for quartz and feldspars using rhyolite-MELTS over a range of pressures, and searching for the pressure at which the expected assemblage (quartz+1 feldspar or quartz+2 feldspars) is found at the liquidus. We evaluate errors resulting from uncertainties in glass composition using Monte Carlo simulations, which reveal errors of ~20-45 MPa for the quartz+2 feldspars constraint and of ~25-100 MPa for the quartz+1 feldspar constraint; actual errors are likely closer to the lower bounds of these ranges. We demonstrate that the effect of fluid-saturation is more important at higher pressures (~300 MPa) than at lower pressures (~100 MPa), but reasonable pressure estimates can be derived irrespective of fluid saturation for geologically relevant H2O concentrations (>3 wt. %). And, we show that pressures calculated using the rhyolite-MELTS geobarometer compare well with those resulting from H2O-CO2 glass inclusion barometry and Al-in-hornblende barometry for an array of natural systems for which data has been compiled from the literature. We apply the rhyolite-MELTS barometer to three systems we are currently studying in detail: (1) For the Bishop Tuff (CA, USA), we find that quartz-hosted glass inclusion compositions yield indistinguishable crystallization pressures for early-erupted and late-erupted pumice, consistent with the Bishop Tuff having

  10. Experimental methods for phase equilibria at high pressures.

    PubMed

    Dohrn, Ralf; Fonseca, José M S; Peper, Stephanie

    2012-01-01

    Knowledge of high-pressure phase equilibria is crucial in many fields, e.g., for the design and optimization of high-pressure chemical and separation processes, carbon capture and storage, hydrate formation, applications of ionic liquids, and geological processes. This review presents the variety of methods to measure phase equilibria at high pressures and, following a classification, discusses the measurement principles, advantages, challenges, and error sources. Examples of application areas are given. A detailed knowledge and understanding of the different methods is fundamental not only for choosing the most suitable method for a certain task but also for the evaluation of experimental data. The discrepancy between the (sometimes low) true accuracy of published experimental data and the (high) accuracy claimed by authors is addressed. Some essential requirements for the generation of valuable experimental results are summarized.

  11. 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.

  12. 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

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

    SciTech Connect

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

    1995-09-01

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

  14. Phase equilibrium in the formation of silicon carbide by topochemical conversion of silicon

    NASA Astrophysics Data System (ADS)

    Kukushkin, S. A.; Osipov, A. V.

    2016-04-01

    Methods of linear algebra were used to find a basis of independent chemical reactions in the topochemical conversion of silicon into silicon carbide by the reaction with carbon monoxide. The pressure-flow phase diagram was calculated from this basis, describing the composition of the solid phase for a particular design of vacuum furnace. It was demonstrated that to grow pure silicon carbide, it is necessary to ensure the pressure of carbon monoxide less than a certain value and its flow more than a certain value, depending on the temperature of the process. The elastic fields around vacancies formed were considered for the first time in calculating the topochemical reaction. It was shown that the anisotropy of these fields in a cubic crystal increases the constant of the main reaction approximately fourfold.

  15. Decoding the pair correlations and properties of equilibrium microscopic cluster phases

    NASA Astrophysics Data System (ADS)

    Bollinger, Jonathan; Jadrich, Ryan; Truskett, Thomas

    Due to competing interactions acting between particles, dispersed colloidal suspensions can reversibly transition to phases comprising aggregate clusters. Cluster phases have been reported for both 'model' colloidal particles and complex monomers (e.g., proteins); however, many questions remain regarding how to detect and characterize cluster phases given only pair structural correlations (the information most accessible across diverse systems) and how to relate clustering susceptibility and behavior to underlying monomer-monomer interactions. Using molecular simulations and liquid-state theory across a wide survey of conditions, we decode the widely-observed intermediate range order pre-peak in the structure factor by: (1) validating a physically-intuitive rule for detecting clustering based on the pre-peak thermal correlation length; and (2) relating pre-peak position to cluster size and bulk monomer density. We further demonstrate how clustering transitions and resultant properties relate to monomer interactions along coordinates tunable in experiments. These trends are suitable for comparing against clustering systems that can be directly visualized (via, e.g., confocal microscopy), which should aid in assessing the realism of commonly-adopted monomer interaction potentials.

  16. Non-equilibrium Simulation of CO­2-hydrate Phase Transitions from Mixtures of CO2 and N2 Gases

    NASA Astrophysics Data System (ADS)

    Qorbani Nashaqi, K.

    2015-12-01

    Storage of CO2 in aquifers is one of several options for reducing the emissions of CO2 to the atmosphere. Generally this option requires sealing integrity through layers of clay or shale. Many reservoirs have regions of temperature and pressure inside hydrate formation conditions. Whether hydrate formation can provide long term extra sealing still remains unverified in view of all co-existing phases that affect hydrate stability. Yet another storage option for CO2 is in the form of hydrate through exchange of in situ CH4 hydrate. Injection of CO2 into hydrate filled sediments is challenging due to the partial filling of pores with hydrate which results in low porosity and low permeability. Formation of new hydrate from injected CO2 will enhance these problems, Mixing N2 gas with the CO2 will increase permeability and will reduce driving forces for formation of new hydrate from pore water and injection gas. Hydrate can generally not reach thermodynamic equilibrium due to Gibbs' phase rule and the combined first and second laws of thermodynamics. These thermodynamic constraints on distribution of masses over co-existing phases are dynamically coupled to local mass- and heat-transport. Reservoir simulations are one possible method for investigation of possible scenarios related to injection of CO2 with N2 into aquifers containing CH4 hydrate. In this work we have developed prevoiusly modified RetrasoCodeBrite (RCB) simulator to handle injection of CO2/N2 gas mixtures. Hydrate formation and dissociation were determined by investigating Gibbs free energy differences between hydrate and hydrate formers. Gibbs free energy differences were calculated from changes in chemical potentials, which were obtained using non-equilibrium thermodynamic approach. Further extension of RCB has been implemented in this work through adding on-the-fly thermodynamic calculations. Correspondingly, hydrate phase transitions are calculated directly inside the code as a result of super

  17. Equilibrium Phase Diagrams for Stranski-Krastanov Structure Mode of III V Ternary Quantum Dots

    NASA Astrophysics Data System (ADS)

    Nakajima, Kazuo

    1999-04-01

    The strain, surface and interfacial energies of III V ternary systems were calculated for three kinds of structure modes: the Frank-van der Merwe (FM) mode, the Stranski-Krastanov (SK) mode and the Volmer-Weber (VW) mode. The free energy for each mode was estimated as functions of the thickness and composition or lattice misfit. Through comparison of the free energy of each mode, it was found that the thickness-composition phase diagrams of III V ternary systems can be determined only by considering the balance of the free energy and three kinds of structure modes appear in the phase diagrams. The SK mode appears only when the lattice misfit is large and/or the lattice layer is thick. The VW mode appears when the lattice misfit is large and the lattice layer is thin and only in the InPSb/InP and GaPSb/GaP systems which have the largest lattice misfit of III V ternary systems. The stable region of the SK mode in the GaPSb/GaP and InPSb/InP phase diagrams is largest of all because the composition dependence of the strain energy of these systems is stronger than that of the other systems. The critical number of lattice layers below which two-dimensional (2D) layers precede the three-dimensional (3D) nucleation in the SK mode at x=1.0 depends on the lattice misfit. In the InPSb/InP system, the smallest number of 2D layers precede the 3D nucleation in the SK mode.

  18. Cosmological QCD phase transition in steady non-equilibrium dissipative Hořava-Lifshitz early universe

    NASA Astrophysics Data System (ADS)

    Khodadi, M.; Sepangi, H. R.

    2014-07-01

    We study the phase transition from quark-gluon plasma to hadrons in the early universe in the context of non-equilibrium thermodynamics. According to the standard model of cosmology, a phase transition associated with chiral symmetry breaking after the electro-weak transition has occurred when the universe was about 1-10 μs old. We focus attention on such a phase transition in the presence of a viscous relativistic cosmological background fluid in the framework of non-detailed balance Hořava-Lifshitz cosmology within an effective model of QCD. We consider a flat Friedmann-Robertson-Walker universe filled with a non-causal and a causal bulk viscous cosmological fluid respectively and investigate the effects of the running coupling constants of Hořava-Lifshitz gravity, λ, on the evolution of the physical quantities relevant to a description of the early universe, namely, the temperature T, scale factor a, deceleration parameter q and dimensionless ratio of the bulk viscosity coefficient to entropy density ξ/s. We assume that the bulk viscosity cosmological background fluid obeys the evolution equation of the steady truncated (Eckart) and full version of the Israel-Stewart fluid, respectively.

  19. Microstructure effects of the equilibrium phase behavior of elastomer blends studied by SANS

    SciTech Connect

    Han, C.C.; Sakurai, Shinichi; Hinnai, Hiroshi; Hasegawa, Hirokazu; Hashimoto, T.

    1993-12-31

    Deuterated polybutadiene/hydrogenated polybutadiene blends and deuterated polybutadiene/hydrogenate polyisoprene blends of various microstructures have been studied by the small angle neutron staffing technique. Procedures for obtaining interaction parameters of a polymer blend as a function of temperature and composition has been described. The phase diagram and the free energy of mixing can be obtained. Furthermore, individual pair interaction parameters of different monomer pairs can be obtained by using the random copolymer theory. Both UCST and LCST behavior of diene-diene blends can be understood.

  20. Terfenol: A study of the phase equilibrium diagram and the solidification process

    SciTech Connect

    Anderson, M.

    1993-12-07

    Terfenol is a rare earth-iron alloy that was first developed at the Naval Ordinance Laboratory because of its rare magnetostrictive properties. Terfenol is composed of terbium and dysprosium combined with iron in a composition Tb{sub x}Dy{sub 1{minus}x}Fe{sub 2}, where x{approximately}0.3. The objective of this work was to determine the growth characteristics of Terfenol and its dependence on solidification rate, temperature gradient, and stoichiometry. Specific goals of this work were to verify the phase equilibria that is currently accepted for the systems DyFe{sub 2} and TbFe{sub 2}, and establish the phase equilibria near the composition Tb{sub 0.3}Dy{sub 0.7}Fe{sub 2}; establish that Terfenol grows directly from the liquid and that the reaction is occurring under metastable conditions; evaluate whether or not Terfenol can be grown under plane front conditions with a new radiofrequency float zone apparatus, and; determine whether or not <111> seeded crystals can be grown and <111> single crystals produced by elimination of dendrites employing growth methods capable of achieving high gradient/solidification rate ratios.

  1. Liquid Phase adsorption kinetics and equilibrium of toluene by novel modified-diatomite.

    PubMed

    Sheshdeh, Reza Khalighi; Abbasizadeh, Saeed; Nikou, Mohammad Reza Khosravi; Badii, Khashayar; Sharafi, Mohammad Sadegh

    2014-01-01

    The adsorption equilibria of toluene from aqueous solutions on natural and modified diatomite were examined at different operation parameters such as pH, contact time, initial toluene concentration was evaluated and optimum experimental conditions were identified. The surface area and morphology of the nanoparticles were characterized by SEM, BET, XRD, FTIR and EDX analysis. It was found that in order to obtain the highest possible removal of toluene, the experiments can be carried out at pH 6, temperature 25°C, an agitation speed of 200 rpm, an initial toluene concentration of 150 mg/L, a centrifugal rate of 4000 rpm, adsorbent dosage = 0.1 g and a process time of 90 min. The results of this work show that the maximum percentage removal of toluene from aqueous solution in the optimum conditions for NONMD was 96.91% (145.36 mg/g). Furthermore, under same conditions, the maximum adsorption of natural diatomite was 71.45% (107.18 mg/g). Both adsorption kinetic and isotherm experiments were carried out. The experimental data showed that the adsorption follows the Langmuir model and Freundlich model on natural and modified diatomite respectively. The kinetics results were found to conform well to pseudo-second order kinetics model with good correlation. Thus, this study demonstrated that the modified diatomite could be used as potential adsorbent for removal of toluene from aqueous solution.

  2. A history of experimental phasing in macromolecular crystallography

    PubMed Central

    Isaacs, Neil

    2016-01-01

    It was just over a century ago that W. L. Bragg published a paper describing the first crystal structures to be determined using X-ray diffraction data. These structures were obtained from considerations of X-ray diffraction (Bragg equation), crystallography (crystal lattices and symmetry) and the scattering power of different atoms. Although W. H. Bragg proposed soon afterwards, in 1915, that the periodic electron density in crystals could be analysed using Fourier transforms, it took some decades before experimental phasing methods were developed. Many scientists contributed to this development and this paper presents the author’s own perspective on this history. There will be other perspectives, so what follows is a history, rather than the history, of experimental phasing. PMID:26960116

  3. Experimental replication of single-qubit quantum phase gates

    NASA Astrophysics Data System (ADS)

    Mičuda, M.; Stárek, R.; Straka, I.; Miková, M.; Sedlák, M.; Ježek, M.; Fiurášek, J.

    2016-05-01

    We experimentally demonstrate the underlying physical mechanism of the recently proposed protocol for superreplication of quantum phase gates [W. Dür, P. Sekatski, and M. Skotiniotis, Phys. Rev. Lett. 114, 120503 (2015), 10.1103/PhysRevLett.114.120503], which allows producing up to N2 high-fidelity replicas from N input copies in the limit of large N . Our implementation of 1 →2 replication of the single-qubit phase gates is based on linear optics and qubits encoded into states of single photons. We employ the quantum Toffoli gate to imprint information about the structure of an input two-qubit state onto an auxiliary qubit, apply the replicated operation to the auxiliary qubit, and then disentangle the auxiliary qubit from the other qubits by a suitable quantum measurement. We characterize the replication protocol by full quantum process tomography and observe good agreement of the experimental results with theory.

  4. Experimental Studies of the Vibrational Entropies of Alloy Phases

    SciTech Connect

    Prof. Brent Fultz

    2001-02-18

    This is the annual progress report for the Grant DE-FG03-96ER45572. This research is on the entropy of materials, particularly alloy phases. It is an experimental effort utilizing inelastic neutron scattering facilities at two DOE facilities: Oak Ridge National Laboratory (HFIR) and Argonne National Laboratory (IPNS), and the NIST Center for Neutron Research. It includes an overview of completed research in 2000, a list of publications, and personnel supported under this grant.

  5. Equilibrium properties and phase diagram of two-dimensional Yukawa systems

    SciTech Connect

    Hartmann, P.; Donko, Z.; Kutasi, K.; Kalman, G.J.

    2005-08-01

    Properties of two-dimensional strongly coupled Yukawa systems are explored through molecular dynamics simulations. An effective coupling coefficient {gamma}{sup *} for the liquid phase is introduced on the basis of the constancy of the first peak amplitude of the pair-correlation functions. Thermodynamic quantities are calculated from the pair-correlation function. The solid-liquid transition of the system is investigated through the analysis of the bond-angular order parameter. The static structure function satisfies consistency relation, attesting to the reliability of the computational method. The response is shown to be governed by the correlational part of the inverse compressibility. An analysis of the velocity autocorrelation demonstrates that this latter also exhibits a universal behavior.

  6. Experimental observations of non-equilibrium gas-particle partitioning of PAHs in an outdoor smog chamber

    SciTech Connect

    Coe, D.L.; Kamens, R.M.

    1994-12-31

    To study non-equilibrium gas-particle partitioning of various PAHs, three specially designed smog chamber experiments were conducted (October 1993, January 1994, and February 1994). Automobile diesel exhaust was injected for five minutes into a 190 m{sup 3} Teflon film chamber and allowed to age during the night at temperatures below 15 C. A large denuder system was utilized during the injection period in order to remove PAH vapors from the injection stream. Thus, PAH-laden particles were observed to off-gas in the near absence of vapor phase PAHs during the initial stages of the 8-hour experiments. The large denuder was designed as a parallel plate system, made of activated charcoal impregnated filters. It was characterized to remove greater than 90% of PAH vapors from the diesel injection system. During the experiments, air samples were collected in the chamber at 20-minute intervals for the first 2 hours, and hourly thereafter. The sampling system consisted of an XAD-4 coated annular denuder, followed by a quartz-fiber filter, which is then followed by a second annular denuder. Sample extracts were analyzed on Hewlett-Packard GC/MS. Results from these experiments are compared to output from a radial diffusion computer model, detailed in another paper (``Modeling the Mass Transfer of Semi-Volatile Organics in Combustion Aerosols`` by Jay R. Odum and Richard M. Kamens).

  7. Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model

    SciTech Connect

    Butlitsky, M. A.; Zelener, B. V.

    2014-07-14

    A two-component plasma model, which we called a “shelf Coulomb” model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The “shelf Coulomb” model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ε parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ε and γ = βe{sup 2}n{sup 1/3} (where β = 1/k{sub B}T, n is the particle's density, k{sub B} is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ε and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ε{sub crit}≈13(T{sub crit}{sup *}≈0.076),γ{sub crit}≈1.8(v{sub crit}{sup *}≈0.17),P{sub crit}{sup *}≈0.39, where specific volume v* = 1/γ{sup 3} and reduced temperature T{sup *} = ε{sup −1}.

  8. Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model.

    PubMed

    Butlitsky, M A; Zelener, B B; Zelener, B V

    2014-07-14

    A two-component plasma model, which we called a "shelf Coulomb" model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The "shelf Coulomb" model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ɛ parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ɛ and γ = βe(2)n(1/3) (where β = 1/kBT, n is the particle's density, kB is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ɛ and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ɛ(crit) ≈ 13(T(*)(crit) ≈ 0.076), γ(crit) ≈ 1.8(v(*)(crit) ≈ 0.17), P(*)(crit) ≈ 0.39, where specific volume v* = 1/γ(3) and reduced temperature T(*) = ɛ(-1). PMID:25028031

  9. Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model.

    PubMed

    Butlitsky, M A; Zelener, B B; Zelener, B V

    2014-07-14

    A two-component plasma model, which we called a "shelf Coulomb" model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The "shelf Coulomb" model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ɛ parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ɛ and γ = βe(2)n(1/3) (where β = 1/kBT, n is the particle's density, kB is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ɛ and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ɛ(crit) ≈ 13(T(*)(crit) ≈ 0.076), γ(crit) ≈ 1.8(v(*)(crit) ≈ 0.17), P(*)(crit) ≈ 0.39, where specific volume v* = 1/γ(3) and reduced temperature T(*) = ɛ(-1).

  10. a Proposal for a General Method for Determining Semi-Experimental Equilibrium Structures of Carbon Atom Backbones

    NASA Astrophysics Data System (ADS)

    Craig, Norman C.

    2010-06-01

    Semi-experimental equilibrium structures are determined from ground state rotational constants derived from the analysis of rotational transitions in high-resolution spectra and from the quantum chemical calculation of spectroscopic alphas. In the full application of this method, spectra of numerous isotopic species must be investigated. Most of these isotopic species require specialized synthesis. We now propose focusing on the carbon atoms, for which microwave spectroscopy routinely yields spectra for polar molecules with 13C substitution in natural abundance. Needed spectroscopic alphas can be computed with Gaussian software. Application of the Kraitchman substitution relationships gives Cartesian coordinates for the carbon atoms and thence bond parameters for the carbon backbone. This method will be evaluated with ethylene, 1,1-difluoroethylene, 1,1-difluorocyclopropane, propene, and butadiene. The method will then be applied to cis-hexatriene and the two conformers of glycidol. R. D. Suenram, B. H. Pate, A. Lessari, J. L. Neill, S. Shipman, R. A. Holmes, M. C. Leyden, and N. C. Craig, J. Phys. Chem. A 113, 1864-1868 (2009). A. R. Conrad, N. H. Teumelsan, P. E. Wang, and M. J. Tubergen, J. Phys. Chem. A 114, 336-342 (2010).

  11. An unsteady model for the simulation of the rapid depressurization of vessels containing two-phase mixtures in non-equilibrium conditions

    NASA Astrophysics Data System (ADS)

    Ricci, R.; D'Alessandro, V.; Montelpare, S.; Binci, L.; Zoppi, A.

    2015-11-01

    This paper describes the development of a simulation tool for the rapid depressurization (blowdown) of vessels containing two-pliase mixtures in non equilibrium conditions. The model adopts the cubic equations of state for fluids mixtures with non ideal behavior for booth the phases, i.e. vapor and liquid, and it is based on a split two fluids model considering internal heat and mass transfer processes, as well as heat transfer with the vessel wall and the external environment. In order to account the mass and energy exchanged between the gas and the liquid phase, in conditions away from the thermodynamic equilibrium, a partial phase equilibrium (PPE) type approach has been introduced. In this paper the validation of the proposed model with two different literature test cases is addressed and the role of the Peneloux correction for the employed equation of state is also investigated.

  12. Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules.

    PubMed

    Piccardo, Matteo; Penocchio, Emanuele; Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo

    2015-03-12

    This work aims at extending the semi-experimental (SE) approach for deriving accurate equilibrium structures to large molecular systems of organic and biological interest. SE equilibrium structures are derived by a least-squares fit of the structural parameters to the experimental ground-state rotational constants of several isotopic species corrected by vibrational contributions computed by quantum mechanical (QM) methods. A systematic benchmark study on 21 small molecules (CCse set) is carried out to evaluate the performance of hybrid density functionals (in particular B3LYP) in the derivation of vibrational corrections to rotational constants. The resulting SE equilibrium structures show a very good agreement with the corresponding geometries obtained employing post-Hartree-Fock vibrational corrections. The use of B3LYP in conjunction with the double-ζ SNSD basis set strongly reduces the computational costs, thus allowing for the evaluation of accurate SE equilibrium structures for medium-sized molecular systems. On these grounds, an additional set of 26 SE equilibrium structures including the most common organic moieties has been set up by collecting the most accurate geometries available in the literature together with new determinations from the present work. The overall set of 47 SE equilibrium structures determined using B3LYP/SNSD vibrational corrections (B3se set) provides a high quality benchmark for validating the structural predictions of other experimental and/or computational approaches. Finally, we present a new strategy (referred to as the template approach) to deal with the cases for which it is not possible to fit all geometrical parameters due to the lack of experimental data.

  13. Cosmological QCD phase transition in steady non-equilibrium dissipative Hořava–Lifshitz early universe

    SciTech Connect

    Khodadi, M. Sepangi, H.R.

    2014-07-15

    We study the phase transition from quark–gluon plasma to hadrons in the early universe in the context of non-equilibrium thermodynamics. According to the standard model of cosmology, a phase transition associated with chiral symmetry breaking after the electro-weak transition has occurred when the universe was about 1–10 μs old. We focus attention on such a phase transition in the presence of a viscous relativistic cosmological background fluid in the framework of non-detailed balance Hořava–Lifshitz cosmology within an effective model of QCD. We consider a flat Friedmann–Robertson–Walker universe filled with a non-causal and a causal bulk viscous cosmological fluid respectively and investigate the effects of the running coupling constants of Hořava–Lifshitz gravity, λ, on the evolution of the physical quantities relevant to a description of the early universe, namely, the temperature T, scale factor a, deceleration parameter q and dimensionless ratio of the bulk viscosity coefficient to entropy density (ξ)/s . We assume that the bulk viscosity cosmological background fluid obeys the evolution equation of the steady truncated (Eckart) and full version of the Israel–Stewart fluid, respectively. -- Highlights: •In this paper we have studied quark–hadron phase transition in the early universe in the context of the Hořava–Lifshitz model. •We use a flat FRW universe with the bulk viscosity cosmological background fluid obeying the evolution equation of the steady truncated (Eckart) and full version of the Israel–Stewart fluid, respectively.

  14. Spectral analysis of finite-time correlation matrices near equilibrium phase transitions

    NASA Astrophysics Data System (ADS)

    Vinayak; Prosen, T.; Buča, B.; Seligman, T. H.

    2014-10-01

    We study spectral densities for systems on lattices, which, at a phase transition display, power-law spatial correlations. Constructing the spatial correlation matrix we prove that its eigenvalue density shows a power law that can be derived from the spatial correlations. In practice time series are short in the sense that they are either not stationary over long time intervals or not available over long time intervals. Also we usually do not have time series for all variables available. We shall make numerical simulations on a two-dimensional Ising model with the usual Metropolis algorithm as time evolution. Using all spins on a grid with periodic boundary conditions we find a power law, that is, for large grids, compatible with the analytic result. We still find a power law even if we choose a fairly small subset of grid points at random. The exponents of the power laws will be smaller under such circumstances. For very short time series leading to singular correlation matrices we use a recently developed technique to lift the degeneracy at zero in the spectrum and find a significant signature of critical behavior even in this case as compared to high temperature results which tend to those of random matrix models.

  15. New equilibrium phase diagram of YBa 2Cu 3O y under high magnetic fields

    NASA Astrophysics Data System (ADS)

    Nishizaki, Terukazu; Shibata, Kenji; Sasaki, Takahiko; Kobayashi, Norio

    Magnetization and resistivity measurements on untwinned YBa 2Cu 3O y single crystals are performed in high magnetic fields up to 30T. The upper critical point Hucp at which three different phases (the vortex liquid, the vortex glass, and the Bragg glass) meet strongly depends on the oxygen content y. For fully oxidized YBa 2Cu 3O y ( y ⋍ 7, T c = 87.5 K), the first-order vortex lattice melting line Hm( T) is observed up to 30 T. In the low field region below 5 T, on the other hand, Hm( T) changes to the second peak and the entropy jump disappears; the results imply the existence of the lower critical point. For optimally doped YBa 2Cu 3O y ( y ⋍ 6.92, T c ⋍ 93 K), the vortex glass transition line H g( T) approaches to the first-order transition line well below Hacp, indicating the new vortex state such as a vortex slush (a pinned liquid) regime.

  16. Non-equilibrium phase transition in a two-species driven-diffusive model of classical particles

    NASA Astrophysics Data System (ADS)

    Ghadermazi, Mohammad; Jafarpour, Farhad H.

    2016-09-01

    A two-species driven-diffusive model of classical particles is introduced on a lattice with periodic boundary condition. The model consists of a finite number of first class particles in the presence of a second class particle. While the first class particles can only hop forward, the second class particle is able to hop both forward and backward with specific rates. We have shown that the partition function of this model can be calculated exactly. The model undergoes a non-equilibrium phase transition when a condensation of the first class particles occurs behind the second class particle. The phase transition point and the spatial correlations between the first class particles are calculated exactly. On the other hand, we have shown that this model can be mapped onto a two-dimensional walk model. The random walker can only move on the first quarter of a two-dimensional plane and that it takes the paths which can start at any height and end at any height upper than the height of the starting point. The initial vertex (starting point) and the final vertex (end point) of each lattice path are weighted. The weight of the outset point depends on the height of that point while the weight of the end point depends on the height of both the outset point and the end point of each path. The partition function of this walk model is calculated using a transfer matrix method.

  17. Simulating the Thinning Magnetotail Current Sheet During a Substorm Growth Phase with the Rice Convection Model-Equilibrium

    NASA Astrophysics Data System (ADS)

    Lemon, C. L.; Crabtree, C. E.; Chen, M.; Guild, T. B.

    2015-12-01

    Modeling the progression of the magnetotail configuration during a substorm growth phase is challenging because the current sheet becomes very thin, and is difficult to resolve while keeping the problem computationally tractable. Magnetohydrodynamics (MHD) models have dealt with this problem in various ways, and many claim to be driven by physical rather than numerical considerations. The Rice Convection Model-Equilibrium (RCM-E) is not an MHD model, and has advantages and disadvantages compared to MHD. The notable advantages are the characterization of the full energy distribution of the plasma (including the associated gradient/curvature drift), as well as its generally more comprehensive treatment of the electrodynamics of magnetosphere-ionosphere coupling. The disadvantages include the bounce-averaging of plasma drift, which limits the domain to closed field lines, and the assumption of slow flow relative to the Alfvén speed. The RCM-E has been used in the past to model a substorm growth phase, but its assumptions do not allow it to properly treat the onset mechanism or the formation of x-lines. It can simulate the approach to onset, but is limited by its ability to resolve the thinning current sheet. In this presentation, we present advances in the technique used to calculate the self-consistent magnetic field, which allows us to resolve thinner current sheets than were previously possible. We combine this with a generalized ballooning mode analysis of specific flux tubes in order to assess the stability of the magnetotail to substorm onset.

  18. Non-equilibrium phase and entanglement entropy in 2D holographic superconductors via gauge–string duality

    NASA Astrophysics Data System (ADS)

    Mazhari, Najmeh Al Sadat; Momeni, Davood; Myrzakulov, Ratbay; Gholizade, Hosein; Raza, Muhammad

    2016-10-01

    An alternative method of developing the theory of non-equilibrium two dimensional holographic superconductor is to start from the definition of a time dependent $AdS_3$ background. As originally proposed, many of these formulae were cast in exponential form, but the adoption of the numeric method of expression throughout the bulk serves to show more clearly the relationship between the various parameters. The time dependence behaviour of the scalar condensation and Maxwell fields are fitted numerically. A usual value for Maxwell field on AdS horizon is $\\exp(-bt)$, and the exponential $\\log$ ratio is therefore $10^{-8} s^{-1}$. The coefficient $b$ of the time in the exponential term $\\exp(-bt)$ can be interpreted as a tool to measure the degree of dynamical instability, its reciprocal $\\frac{1}{b}$ is the time in which the disturbance is multiplied in the ratio. A discussion of some of the exponential formulae is given by the scalar field $\\psi(z,t)$ near the AdS boundary. It might be possible that a long interval would elapse the system which tends to the equilibrium state when the normal mass and conformal dimensions emerged. A somewhat curious calculation has been made, to illustrate the holographic entanglement entropy for this system. The foundation of all this calculation is, of course, a knowledge of multiple (connected and disconnected) extremal surfaces. There are several cases in which exact and approximate solutions are jointly used, a variable numerical quantity is represented by a graph, and the principles of approximation are then applied to determine related numerical quantities. In the case of the disconnected phase with a finite extremal are, we find a discontinuity in the first derivative of the entanglement entropy as the conserved charge $J$ is increased.

  19. Water-saturated phase-equilibrium experiments on rhyolite and dacite obsidians: the effect of variable melt water concentration on the composition of phenocrysts

    NASA Astrophysics Data System (ADS)

    Waters, L.; Lange, R. A.; Andrews, B. J.

    2012-12-01

    Results of water-saturated phase equilibrium experiments on three obsidians ranging in composition from dacite to rhyolite (67-74 wt% SiO2) are presented and demonstrate the effect of changing melt water concentrations on the composition of plagioclase and orthopyroxene phenocrysts. Experiments were conducted in a cold-seal Ni-rich pressure vessel (Waspaloy) with Ni filler rod, so that experiments were buffered at ΔNNO +1 (± 0.5) (Gershwind & Rutherford, 1992) and pressurized with H2O (where Ptotal= PH2O). Temperatures ranged from 750-900°C and pressures ranged from 100-300 MPa. Prior to the experiments, detailed petrologic studies were first conducted on the three obsidian samples, which are from Cascade and Mexican arcs. Overall phenocryst abundances in all three samples are low (<2.3%), with little to no microlite crystallization. Despite low phenocryst abundances, the obsidians are saturated in five to seven mineral phases: plagioclase + orthopyroxene + ilmenite + magnetite + apatite ± clinopyroxene ± biotite. Eruptive temperatures (±1σ), on the basis of Fe-Ti two oxide thermometry (Ghiorso & Evans, 2008), range from 760 ± 18°C to 943 ± 20°C; corresponding ΔNNO values (±1σ) range from -0.9 ± 0.1 and 0.7 ± 0.1. Plagioclase compositions span a wide range in each sample (e.g., 9-40 and 30-54 mol% An), despite low phenocryst abundances. Orthopyroxene compositions also span a wide range (≤ 15 mol% En), which correspond to Fe-MgKD(opx-liq) values that range from 0.18-0.46. Given the low crystallinity, absence of evidence for mixing of magmas, and no apparent change in oxygen fugacity recorded by iron oxides, the progressive loss of water from a melt, through degassing during rapid magma ascent, is a plausible hypothesis to explain the observed variation in phenocryst compositions. This hypothesis is evaluated with the run products from the water-saturated phase equilibrium experiments on the three obsidian samples. The experimental results indicate

  20. Recent advances in the CRANK software suite for experimental phasing

    SciTech Connect

    Pannu, Navraj S. Waterreus, Willem-Jan; Skubák, Pavol; Sikharulidze, Irakli; Abrahams, Jan Pieter; Graaff, Rudolf A. G. de

    2011-04-01

    Recent developments in the CRANK software suite for experimental phasing have led to many more structures being built automatically. For its first release in 2004, CRANK was shown to effectively detect and phase anomalous scatterers from single-wavelength anomalous diffraction data. Since then, CRANK has been significantly improved and many more structures can be built automatically with single- or multiple-wavelength anomalous diffraction or single isomorphous replacement with anomalous scattering data. Here, the new algorithms that have been developed that have led to these substantial improvements are discussed and CRANK’s performance on over 100 real data sets is shown. The latest version of CRANK is freely available for download at http://www.bfsc.leidenuniv.nl/software/crank/ and from CCP4 (http://www.ccp4.ac.uk/)

  1. Swelling equilibrium of dentin adhesive polymers formed on the water-adhesive phase boundary: Experiments and micromechanical model

    PubMed Central

    Misra, Anil; Parthasarathy, Ranganathan; Ye, Qiang; Singh, Viraj; Spencer, Paulette

    2013-01-01

    During their application to the wet, oral environment, dentin adhesives can experience phase separation and composition change which can compromise the quality of the hybrid layer formed at the dentin-adhesive interface. The chemical composition of polymer phases formed in the hybrid layer can be represented using a ternary water-adhesive phase diagram. In this paper, these polymer phases have been characterized using a suite of mechanical tests and swelling experiments. The experimental results were evaluated using granular micromechanics based model that incorporates poro-mechanical effects and polymer-solvent thermodynamics. The variation of the model parameters and model-predicted polymer properties has been studied as a function of composition along the phase boundary. The resulting structure-property correlations provide insight into interactions occurring at the molecular level in the saturated polymer system. These correlations can be used for modeling the mechanical behavior of hybrid layer, and are expected to aid in the design and improvement of water-compatible dentin adhesive polymers. PMID:24076070

  2. Reaction of plutonium with water kinetic and equilibrium behavior of binary and ternary phases in the Pu + O + H system

    SciTech Connect

    Haschke, J.M.; Hodges, A.E. III; Bixby, G.E.; Lucas, R.L.

    1983-02-03

    The kinetic and equilibrium behavior of the Pu + O + H system has been studied by measuring the production of hydrogen gas formed by a sequence of hydrolysis reactions. The kinetic dependence of the Pu + H/sub 2/O reaction on salt concentration and temperature has been defined. The metal is quantitatively converted to a fine black powder which has been identified as plutonium monoxide monohydride, PuOH. Other hydrolysis products formed in aqueous media include a second oxide hydride, Pu/sub 7/O/sub 9/H/sub 3/, and the oxides Pu/sub 2/O/sub 3/, Pu/sub 7/O/sub 12/, Pu/sub 9/O/sub 16/, Pu/sub 10/O/sub 18/, Pu/sub 12/O/sub 22/, and PuO/sub 2/. Thermal decomposition products of PuOH include Pu/sub 2/O/sub 2/H and PuO. A tentative phase diagram for Pu + O + H is presented and structural relationships of the oxide hydrides and oxides are discussed. 10 figures, 5 tables.

  3. Phase equilibrium modeling, fluid inclusions and origin of charnockites in the Datian region of the northeastern Cathaysia Block, South China

    NASA Astrophysics Data System (ADS)

    Yang, Xiao-Qiang; Li, Zi-Long; Yu, Sheng-Qiang

    2016-08-01

    Charnockites in the Datian region of the northeastern Cathaysia Block, South China have an assemblage of garnet, clinopyroxene, orthopyroxene, plagioclase, anti-perthite, K-feldspar, biotite, quartz and ilmenite. Phase equilibrium modeling indicates that the Datian charnockite was formed at T = 845-855 °C and P = 8.2-8.4 kbar with corresponding water activity lower than 0.50. Fluid inclusions in the Datian charnockite are dominated by N2 and CO2 with minor CH4. The fluids homogenized to liquid at -153.0 to -138.8 °C and 18.3-21.6 °C, respectively, showing a low-density nature. The low-density fluids could be attributed to selective leakage of water due to the affinity of water to melt and decompression-dominated retrograde process. Combined with previous studies, a two-stage formation model is proposed to interpret the petrogenesis of the Datian charnockite, viz emplaced at the Paleoproterozoic and underwent the granulite-facies metamorphism during the Phanerozoic tectonic event.

  4. Scaling behavior of non-equilibrium phase transitions in spontaneously ordered motion of self-propelled particles

    NASA Astrophysics Data System (ADS)

    Bakir, R.; Tarras, I.; Hader, A.; Sbiaai, H.; Mazroui, M.; Boughaleb, Y.

    2016-09-01

    Many animal groups, such as bird flocks, clearly present structural order and appear to move as a single coherent entity. In interest to understand the complex behavior of these systems, many models have been proposed and tested so far. The aim of this work is to study and discuss numerically the scaling behavior in the 2D non-equilibrium phase transitions in spontaneously ordered motion of self-propelled particles in the framework of Vicsek model. This model is an important tool to study the behavior of collective motion of live biological and physical organisms. The calculation of the scaling exponents is effected by using the scaling dynamic method. However, the time evolution of the particles velocity present two different regimes separated by a cross-over time which increases linearly with both applied noise and radius of repulsive zone, but it decreases exponentially with the radius of orientation zone. The results show that the obtained exponents are similar to the growth and roughness ones used in the interfaces growth and to the submonolayer deposition process. The obtained values of these exponents are not dependent on the noises value, which proves their universality characters. Hence the kinetic evolution of the spontaneously ordered motion of self-propelled particles is self-similar. Implications of these findings are discussed.

  5. Equilibrium phase compositions, phase densities, and interfacial tensions for CO/sub 2/ + hydrocarbon systems; CO/sub 2/ + n-tetradecane

    SciTech Connect

    Gasem, K.A.M.; Dickson, K.B.; Dulcamara, P.B.; Nagarajan, N.; Robinson, R.L. . School of Chemical Engineering)

    1989-04-01

    Experimental vapor-liquid phase compositions, phase densities, and interfacial tensions are presented for CO/sub 2/ + n-tetradecane at 160 {sup 0}F and pressures from 1000 psia to the critical point (interfacial tensions as low as 0.01 mN/m). These data, in combination with their previously reported results for CO/sub 2/ + n-butane and CO/sub 2/ + n-decane, provide useful information on the effects of molecular size on the behavior of CO/sub 2/ + n-paraffin systems.

  6. Experimental Determination of One-Atmosphere Phase Relations of Rhyodacite Pumice Erupted from Chaos Crags, Lassen Volcanic Center, California

    NASA Astrophysics Data System (ADS)

    Quinn, E. T.; Schwab, B. E.

    2012-12-01

    A series of one-atmosphere high-temperature anhydrous phase equilibrium melting experiments was performed on a natural rhyodacite pumice from the 1103±13 years BP pyroclastic flow from the Chaos Crags, Lassen Volcanic Center, California. The pumice (CCP) is the most silicic product known of the 1103 eruption of Chaos Crags. All experimental runs were performed in a Deltech VT-31 one-atmosphere gas-mixing furnace at the Experimental Petrology Lab, Humboldt State University, Arcata, California. Six ~90-99 hour runs were conducted at 35-55°C intervals, with target temperatures from 1000°C to 1200°C at the Ni-NiO buffer. The nominally anhydrous liquidus of the rhyodacite pumice is >1196°C and solidus is <998°C, outside the investigated temperature range. All experimental run products contain glass, plagioclase, quartz, and Fe-Ti oxides. Amphibole with breakdown textures is observed at temperatures ≤1159°C, and appears more stable in lower temperature runs. At 998°C, amphibole appears most stable, with only minor breakdown texture. Biotite, a major phase in starting material, is not observed in any run products. Based on comparison between experimental and natural phase assemblages and glass, plagioclase, and amphibole compositions, the Chaos Crags rhyodacite pumice erupted at a temperature <998°C, the lowest experimental run temperature investigated. Additional experimental runs at temperatures <998°C are currently being conducted.

  7. Transmission and phase balancing of alternating phase-shifting masks (5x): theoretical and experimental results

    NASA Astrophysics Data System (ADS)

    Griesinger, Uwe A.; Pforr, Rainer; Knobloch, Juergen; Friedrich, Christoph M.

    1999-12-01

    Dual trench alternating phase shifting masks with an optimized value of the so-called shallow trench depth represents an interesting approach to overcome aerial image imbalances. In order to get a better understanding of the possibilities and limits of this approach, especially for 5X reduction, theoretical and experimental investigations were accomplished. In this paper experimental data obtained from 5X dual trench type alternating PSMs, using DUV-lithography are introduced and compared with 3D-mask simulations. The masks were fabricated with different etch depths and contain parts of typical DRAM patterns. Besides the transmission balancing also the phase balancing has an important influence on the effective process window of an alternating PSM. The effective phase error can be measured with an AIMS-system (MSM100). The comparison with simulated data allows the determination of the phase error. In a second step the influence of different balancing methods on phase and transmission were investigated with the TEMPEST mask simulator for unpolarized light. The optimization of the balancing with respect to the CD-bias, undercut and etch depth will be shown and a first approach of a sensitivity analysis will be presented.

  8. Experimental measurements within a phase change metallurgical reactor.

    PubMed

    Bertrand, C; Désilets, M; Soucy, G

    2011-12-01

    The measurement of solidification front evolution is essential for the optimization and control of many important metallurgical processes. However, this measurement is tedious, imprecise, and time consuming. More generally, industry needs reliable instruments for the thermal characterization of phase change reactors. This paper enables researchers with means and instruments to study the thermal behavior of processes involving the transformation of phase change materials up to 1000 °C. In this work, an original experimental setup is described to analyze the behavior of two high temperature phase change materials: zinc and molten salts. In particular, it is possible to evaluate the 2D solid solidification front evolution with time. The measurements done with zinc show the presence of two thermal regimes. A solidification rate of 20 mm h(-1) is measured with two different approaches: thermocouples and a mechanical probe. Finally, an infrared camera is also used to make the link between the external thermal behavior and the solidification front evolution inside the reactor. When implemented within an inverse numerical method, the use of this instrument as a new external sensor looks promising.

  9. Experimental measurements within a phase change metallurgical reactor

    NASA Astrophysics Data System (ADS)

    Bertrand, C.; Désilets, M.; Soucy, G.

    2011-12-01

    The measurement of solidification front evolution is essential for the optimization and control of many important metallurgical processes. However, this measurement is tedious, imprecise, and time consuming. More generally, industry needs reliable instruments for the thermal characterization of phase change reactors. This paper enables researchers with means and instruments to study the thermal behavior of processes involving the transformation of phase change materials up to 1000 °C. In this work, an original experimental setup is described to analyze the behavior of two high temperature phase change materials: zinc and molten salts. In particular, it is possible to evaluate the 2D solid solidification front evolution with time. The measurements done with zinc show the presence of two thermal regimes. A solidification rate of 20 mm h-1 is measured with two different approaches: thermocouples and a mechanical probe. Finally, an infrared camera is also used to make the link between the external thermal behavior and the solidification front evolution inside the reactor. When implemented within an inverse numerical method, the use of this instrument as a new external sensor looks promising.

  10. An experimental study of trace element partitioning between olivine, orthopyroxene and melt in chondrules - Equilibrium values and kinetic effects

    NASA Technical Reports Server (NTRS)

    Kennedy, A. K.; Lofgren, G. E.; Wasserburg, G. J.

    1993-01-01

    Mineral/melt partition coefficients were measured using an ion microprobe for 32 elements in orthopyroxene and olivine in equilibrium and dynamic crystallization experiments on compositions corresponding to chondrules. The mineral/melt partition coefficients calculated from the measured concentrations for both olivine and orthopyroxene show very little change between equilibrium experiments and dynamic experiments with cooling rates of up to 100 C/h. The results provide a self-consistent set of partition coefficients that can be used in thermodynamic models of equilibrium and kinetic partitioning between olivine, orthopyroxene, and melt. These data can be used in models of partial melting and crystal fractionation in olivine- and orthopyroxene-rich systems, such as chondrules. The results may also be applicable to mantle peridotites, komatiitic and picritic lavas, and ultramafic intrusions.

  11. Mechanism of Ni2+ and NiOH+ interaction with hydroxamic acids in SDS: evaluation of the contributions to the equilibrium and rate parameters in the aqueous and micellar phase.

    PubMed

    Beccia, Maria R; Biver, Tarita; García, Begoña; Leal, José M; Secco, Fernando; Ruiz, Rebeca; Venturini, Marcella

    2012-06-28

    The equilibria and kinetics (stopped-flow) of the binding of Ni(II) to salicylhydroxamic acid (SHA) and phenylbenzohydroxamic acid (PBHA) have been investigated in aqueous solutions containing SDS micelles. The two ligands are fairly distributed between the two pseudophases present, so the binding reaction occurs in both phases. The contributions to the total reaction from each phase has been evaluated, following a procedure where use is made of the experimentally determined partition coefficients of the reactants involved. The mechanism of the reaction occurring on the micelle surface has been derived and comparison with the mechanism in water shows that the step Ni(2+) + HL ⇄ NiHL(2+) is operative in both pseudophases, whereas the step Ni(2+) + L(-)⇄ NiL(+), which is operative in water, is replaced in SDS by the step NiOH(+) + HL ⇄ NiL(+). The analysis of the equilibrium and of the kinetic data enabled the evaluation of the equilibrium and the rate constants of the individual steps taking part in the binding process over the micelle surface. Interestingly, the first hydrolysis constant of the Ni(H(2)O)(6)(2+) ion in SDS is more than two orders of magnitude higher than in water. The agreement between the equilibrium constants derived from kinetics and those obtained by static measurements confirms the validity of the proposed mechanism.

  12. Experimental and computational studies of hydrodynamics in three-phase and two-phase fluidized beds

    SciTech Connect

    Bahary, M.

    1994-12-01

    The objective of the present study was to investigate the hydrodynamics of three-phase fluidized beds, their rheology, and experimentally verify a predictive three fluid hydrodynamic model developed at the Illinois Institute of Technology, Chicago. The recent reviews show that there exist no such models in the literature. The IIT hydrodynamic model computes the phase velocities and the volume fractions of gas, liquid, and particulate phases. Model verification involves a comparison of these computed velocities and volume fractions to experimental values. In this thesis, a three fluid model is presented. The input into the model can be particulate viscosities either measured with a Brookfield viscometer or derived using the mathematical techniques of kinetic theory of granular flows pioneered by Savage and others. The computer simulation of a three-phase fluidized bed in an asymmetric mode qualitatively predicts the gas, liquid and solid hold-ups (volume fractions) and flow patterns in the industrially important churn-turbulent (bubbly coalesced) regimes. The computations in a fluidized bed with a symmetric distributor incorrectly showed no bubble coalescence. A combination of X-ray and {gamma}-ray densitometers was used to measure the solids and the liquid volume fractions in a two dimensional bed in the bubble coalesced regime. There is a good agreement between the theory for an asymmetric distributor and the experiments.

  13. Catalytic supercritical water gasification of primary paper sludge using a homogeneous and heterogeneous catalyst: Experimental vs thermodynamic equilibrium results.

    PubMed

    Louw, Jeanne; Schwarz, Cara E; Burger, Andries J

    2016-02-01

    H2, CH4, CO and CO2 yields were measured during supercritical water gasification (SCWG) of primary paper waste sludge (PWS) at 450°C. Comparing these yields with calculated thermodynamic equilibrium values offer an improved understanding of conditions required to produce near-equilibrium yields. Experiments were conducted at different catalyst loads (0-1g/gPWS) and different reaction times (15-120min) in a batch reactor, using either K2CO3 or Ni/Al2O3-SiO2 as catalyst. K2CO3 up to 1g/gPWS increased the H2 yield significantly to 7.5mol/kgPWS. However, these yields and composition were far from equilibrium values, with carbon efficiency (CE) and energy recovery (ER) of only 29% and 20%, respectively. Addition of 0.5-1g/gPWS Ni/Al2O3-SiO2 resulted in high H2 and CH4 yields (6.8 and 14.8mol/kgPWS), CE of 84-90%, ER of 83% and a gas composition relatively close to the equilibrium values (at hold times of 60-120min).

  14. Catalytic supercritical water gasification of primary paper sludge using a homogeneous and heterogeneous catalyst: Experimental vs thermodynamic equilibrium results.

    PubMed

    Louw, Jeanne; Schwarz, Cara E; Burger, Andries J

    2016-02-01

    H2, CH4, CO and CO2 yields were measured during supercritical water gasification (SCWG) of primary paper waste sludge (PWS) at 450°C. Comparing these yields with calculated thermodynamic equilibrium values offer an improved understanding of conditions required to produce near-equilibrium yields. Experiments were conducted at different catalyst loads (0-1g/gPWS) and different reaction times (15-120min) in a batch reactor, using either K2CO3 or Ni/Al2O3-SiO2 as catalyst. K2CO3 up to 1g/gPWS increased the H2 yield significantly to 7.5mol/kgPWS. However, these yields and composition were far from equilibrium values, with carbon efficiency (CE) and energy recovery (ER) of only 29% and 20%, respectively. Addition of 0.5-1g/gPWS Ni/Al2O3-SiO2 resulted in high H2 and CH4 yields (6.8 and 14.8mol/kgPWS), CE of 84-90%, ER of 83% and a gas composition relatively close to the equilibrium values (at hold times of 60-120min). PMID:26638140

  15. Phase Equilibria of ``Cu2O''-``FeO''-CaO-MgO-Al2O3 Slags at PO2 of 10-8.5 atm in Equilibrium with Metallic Copper for a Copper Slag Cleaning Production

    NASA Astrophysics Data System (ADS)

    Henao, Hector M.; Pizarro, Claudio; Font, Jonkion; Moyano, Alex; Hayes, Peter C.; Jak, Evgueni

    2010-12-01

    Limited data are available on phase equilibria of the multicomponent slag system at the oxygen partial pressures used in the copper smelting, converting, and slag-cleaning processes. Recently, experimental procedures have been developed and have been applied successfully to characterize several complex industrial slags. The experimental procedures involve high-temperature equilibration on a substrate and quenching followed by electron probe X-ray microanalysis. This technique has been used to construct the liquidus for the “Cu2O”-“FeO”-SiO2-based slags with 2 wt pct of CaO, 0.5 wt pct of MgO, and 4.0 wt pct of Al2O3 at controlled oxygen partial pressures in equilibrium with metallic copper. The selected ranges of compositions and temperatures are directly relevant to the copper slag-cleaning processes. The new experimental equilibrium results are presented in the form of ternary sections and as a liquidus temperature vs Fe/SiO2 weight ratio diagram. The experimental results are compared with the FactSage thermodynamic model calculations.

  16. Replacement of barite by a (Ba,Ra)SO4 solid solution at close-to-equilibrium conditions: A combined experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Brandt, F.; Curti, E.; Klinkenberg, M.; Rozov, K.; Bosbach, D.

    2015-04-01

    Solid solution formation between RaSO4 and BaSO4 has long been recognized as a process which potentially controls the Ra concentration in the environment. Here, we have systematically studied the replacement of pure barite by a (Ba,Ra)SO4 solid solution in 0.1 M NaCl through batch experiments extending up to 883 days at close-to-equilibrium (CTE) conditions, which are relevant to disposal of nuclear waste in a deep geological repository. Kinetic and thermodynamic models were applied to support the interpretation of the experiments, which were carried out at room temperature and at two distinct solid/liquid ratio (0.5 or 5 g/L). Different stages of recrystallization were observed, based on the rate of removal of Ra from aqueous solution. After a first slow kinetic step, a change in the slope of the aqueous Ra concentration vs. time is observed, suggesting nucleation of a new (Ba,Ra)SO4 phase from supersaturation. If this stage was considered to reflect equilibrium between aqueous and solid solution, one would infer ideality or even negative interaction parameters (a0 ⩽ 0). After this fast nucleation step, in the 0.5 g/L experiments the Ra concentrations in the aqueous solution slowly increase, approaching a concentration close to that required for equilibrium with a regular (Ba,Ra)SO4 solid solution with an interaction parameter a0 = 1.0. Therefore, these data suggest a non-equilibrium Ra entrapment during the nucleation phase of the replacement, followed by slow recrystallization toward true thermodynamic solid solution equilibrium. Moreover, an interaction parameter value of a0 = 1.0 was inferred from our experiments, which is in good agreement with theoretical predictions from atomistic simulations. A key result from this study is that aqueous solution and binary (Ba,Ra)SO4 approach full thermodynamic equilibrium within laboratory time scales (2.5 years). This justifies assuming complete thermodynamic equilibrium for this system in geochemical calculations of

  17. Experimental investigation of direct contact three phase boiling heat transfer

    SciTech Connect

    Bruce, W.D.

    1981-01-01

    The system which was studied in the present work consisted of one liquid undergoing vaporization by contact with a hotter immiscible liquid. The liquids and vapor were contacted in a counterflow spray column with only differential increases in vapor quality. Experiments yielded vertical temperature profiles, flow rates of the phases, liquid holdups, pressure drops, and a characterization of flow patterns. A micro-computer was utilized for measuring temperatures in the column at the rate of 1500 to 1600 times per second at several depths. Analysis of the experimental data indicate that the maximum temperature difference between the phases is 0.5F/sup 0/, and that a temperature crossover occurs at the lower end of the column. The heat transfer fluid undergoes flash vaporization at its inlet at the top of the column, and much of its sensible heat is tranferred to the dispersed phase near the top of the column. Temperature profiles along the length of the boiler are nearly flat, and very little heat transfer occurs in the lower part of the boiler. A chemical method was developed for measuring effective interfacial area in a direct contact boiler. The theoretical basis of the method is discussed, and physico-chemical data necessary for application of the technique are reported. Water solubility of methyl salicylate was measured as a function of temperature, and the second order reaction rate coefficient for saponification of methyl salicylate by sodium hydroxide was determined from sodium hydroxide concentration versus time data and a computer model of a well-mixed semibatch reactor. The activation energy for the reaction was found to be 9.58 kilocalories per gram mole.

  18. Crystals size and surface chemistry dependent phase diagram for nanocrystals of rutile and anatase: Experimental studies and computer modeling

    NASA Astrophysics Data System (ADS)

    Xu, H.; Barnard, A. S.

    2008-12-01

    It is well known that rutile is the thermodynamically stable phase of TiO2 under ambient conditions at the macroscale, and that anatase is the thermodynamically stable phase at the nanoscale. Both anatase and rutile have superior performance in a range of advanced photochemical applications. It is important for our understanding of the stability of nanostructures in different chemical and physical environments, because both rutile and anatase nanocrystals are used in different chemical and engineering environments. Using a size-, shape- and temperature-dependent thermodynamic model we have generated the first phase diagram for anatase and rutile nanocrystals by incorporating more experimentally relevant parameters (both the equilibrium shape and surface chemistry). Results from hydrothermal synthesis and DFT-based computer modeling show acidic environment favors rutile formation. The acidic solution also favors OH2-terminated surfaces of both anatase and rutile. The boundary between rutile an danatase ranges from ~ 10 nm to ~ 50 nm, depending on temperature and surface composition. The calculated phase map indicates that the equilibrium boundary between anatase and rutile nano-crystals is surface charge chemistry dependent, which relates to both their formation and post-synthesis environments.

  19. 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

  20. 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

  1. 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

  2. Application of Molecular Interaction Volume Model for Phase Equilibrium of Sn-Based Binary System in Vacuum Distillation

    NASA Astrophysics Data System (ADS)

    Kong, Lingxin; Yang, Bin; Xu, Baoqiang; Li, Yifu

    2014-09-01

    Based on the molecular interaction volume model (MIVM), the activities of components of Sn-Sb, Sb-Bi, Sn-Zn, Sn-Cu, and Sn-Ag alloys were predicted. The predicted values are in good agreement with the experimental data, which indicate that the MIVM is of better stability and reliability due to its good physical basis. A significant advantage of the MIVM lies in its ability to predict the thermodynamic properties of liquid alloys using only two parameters. The phase equilibria of Sn-Sb and Sn-Bi alloys were calculated based on the properties of pure components and the activity coefficients, which indicates that Sn-Sb and Sn-Bi alloys can be separated thoroughly by vacuum distillation. This study extends previous investigations and provides an effective and convenient model on which to base refining simulations for Sn-based alloys.

  3. Equilibrium-phase MR angiography: Comparison of unspecific extracellular and protein-binding gadolinium-based contrast media with respect to image quality.

    PubMed

    Erb-Eigner, Katharina; Taupitz, Matthias; Asbach, Patrick

    2016-01-01

    The purpose of this study was to compare contrast and image quality of whole-body equilibrium-phase high-spatial-resolution MR angiography using a non-protein-binding unspecific extracellular gadolinium-based contrast medium with that of two contrast media with different protein-binding properties. 45 patients were examined using either 15 mL of gadobutrol (non-protein-binding, n = 15), 32 mL of gadobenate dimeglumine (weakly protein binding, n = 15) or 11 mL gadofosveset trisodium (protein binding, n = 15) followed by equilibrium-phase high-spatial-resolution MR-angiography of four consecutive anatomic regions. The time elapsed between the contrast injection and the beginning of the equilibrium-phase image acquisition in the respective region was measured and was up to 21 min. Signal intensity was measured in two vessels per region and in muscle tissue. Relative contrast (RC) values were calculated. Vessel contrast, artifacts and image quality were rated by two radiologists in consensus on a five-point scale. Compared with gadobutrol, gadofosveset trisodium revealed significantly higher RC values only when acquired later than 15 min after bolus injection. Otherwise, no significant differences between the three contrast media were found regarding vascular contrast and image quality. Equilibrium-phase high-spatial-resolution MR-angiography using a weakly protein-binding or even non-protein-binding contrast medium is equivalent to using a stronger protein-binding contrast medium when image acquisition is within the first 15 min after contrast injection, and allows depiction of the vasculature with high contrast and image quality. The protein-binding contrast medium was superior for imaging only later than 15 min after contrast medium injection.

  4. Experimental Investigation of Ice Phase Change Material Heat Exchangers

    NASA Technical Reports Server (NTRS)

    Leimkuehler, Thomas O.; Stephan, Ryan A.

    2012-01-01

    Phase change materials (PCM) may be useful for spacecraft thermal control systems that involve cyclical heat loads or cyclical thermal environments. Thermal energy can be stored in the PCM during peak heat loads or in adverse thermal environments. The stored thermal energy can then be released later during minimum heat loads or in more favorable thermal environments. This can result in a decreased turndown ratio for the radiator and a reduced system mass. The use of water as a PCM rather than the more traditional paraffin wax has the potential for significant mass reduction since the latent heat of formation of water is approximately 70% greater than that of wax. One of the potential drawbacks of using ice as a PCM is its potential to rupture its container as water expands upon freezing. In order to develop a space qualified ice PCM heat exchanger, failure mechanisms must first be understood. Therefore, a methodical experimental investigation has been undertaken to demonstrate and document specific failure mechanisms due to ice expansion in the PCM. A number of ice PCM heat exchangers were fabricated and tested. Additionally, methods for controlling void location in order to reduce the risk of damage due to ice expansion were investigated. This paper presents an overview of the results of this investigation from the past three years.

  5. Experimental Investigation of Ice Phase Change Material Heat Exchangers

    NASA Technical Reports Server (NTRS)

    Leimkuehler, Thomas O.; Stephan, Ryan A.

    2011-01-01

    Phase change materials (PCM) may be useful for spacecraft thermal control systems that involve cyclical heat loads or cyclical thermal environments. Thermal energy can be stored in the PCM during peak heat loads or in adverse thermal environments. The stored thermal energy can then be released later during minimum heat loads or in more favorable thermal environments. This can result in a decreased turndown ratio for the radiator and a reduced system mass. The use of water as a PCM rather than the more traditional paraffin wax has the potential for significant mass reduction since the latent heat of formation of water is approximately 70% greater than that of wax. One of the potential drawbacks of using ice as a PCM is its potential to rupture its container as water expands upon freezing. In order to develop a space qualified ice PCM heat exchanger, failure mechanisms must first be understood. Therefore, a methodical experimental investigation has been undertaken to demonstrate and document specific failure mechanisms due to ice expansion in the PCM. A number of ice PCM heat exchangers were fabricated and tested. Additionally, methods for controlling void location in order to reduce the risk of damage due to ice expansion were investigated. This paper presents an overview of the results of this investigation from the past three years.

  6. Experimental investigation of bioethanol liquid phase dehydration using natural clinoptilolite.

    PubMed

    Karimi, Samira; Ghobadian, Barat; Omidkhah, Mohammad-Reza; Towfighi, Jafar; Tavakkoli Yaraki, Mohammad

    2016-05-01

    An experimental study of bioethanol adsorption on natural Iranian clinoptilolite was carried out. Dynamic breakthrough curves were used to investigate the best adsorption conditions in bioethanol liquid phase. A laboratory setup was designed and fabricated for this purpose. In order to find the best operating conditions, the effect of liquid pressure, temperature and flow rate on breakthrough curves and consequently, maximum ethanol uptake by adsorbent were studied. The effects of different variables on final bioethanol concentration were investigated using Response Surface Methodology (RSM). The results showed that by working at optimum condition, feed with 96% (v/v) initial ethanol concentration could be purified up to 99.9% (v/v). In addition, the process was modeled using Box-Behnken model and optimum operational conditions to reach 99.9% for final ethanol concentration were found equal to 10.7 °C, 4.9 bar and 8 mL/min for liquid temperature, pressure and flow rate, respectively. Therefore, the selected natural Iranian clinoptilolite was found to be a promising adsorbent material for bioethanol dehydration process. PMID:27222748

  7. Experimental investigation of bioethanol liquid phase dehydration using natural clinoptilolite

    PubMed Central

    Karimi, Samira; Ghobadian, Barat; Omidkhah, Mohammad-Reza; Towfighi, Jafar; Tavakkoli Yaraki, Mohammad

    2016-01-01

    An experimental study of bioethanol adsorption on natural Iranian clinoptilolite was carried out. Dynamic breakthrough curves were used to investigate the best adsorption conditions in bioethanol liquid phase. A laboratory setup was designed and fabricated for this purpose. In order to find the best operating conditions, the effect of liquid pressure, temperature and flow rate on breakthrough curves and consequently, maximum ethanol uptake by adsorbent were studied. The effects of different variables on final bioethanol concentration were investigated using Response Surface Methodology (RSM). The results showed that by working at optimum condition, feed with 96% (v/v) initial ethanol concentration could be purified up to 99.9% (v/v). In addition, the process was modeled using Box–Behnken model and optimum operational conditions to reach 99.9% for final ethanol concentration were found equal to 10.7 °C, 4.9 bar and 8 mL/min for liquid temperature, pressure and flow rate, respectively. Therefore, the selected natural Iranian clinoptilolite was found to be a promising adsorbent material for bioethanol dehydration process. PMID:27222748

  8. Experimental verification of equilibrium para-hydrogen levels in hydrogen moderators irradiated by spallation neutrons at J-PARC

    NASA Astrophysics Data System (ADS)

    Teshigawara, M.; Harada, M.; Tatsumoto, H.; Aso, T.; Ohtsu, K.; Takada, H.; Futakawa, M.; Ikeda, Y.

    2016-02-01

    By sampling gaseous hydrogen from a circulating liquid hydrogen loop for Laser Raman spectroscopy, we measured the para-/ortho-hydrogen fractions in liquid hydrogen under neutron irradiation for the first time to identify whether irradiated hydrogen has an elevated ortho-hydrogen fraction. This measurement indicates that para-hydrogen equilibrium persists at 300 kW proton power in the presence of an iron(III) oxide hydroxide [Fe(OH)3] catalyst. The measurements will be repeated as the power at the Japan Proton Accelerator Research Complex (J-PARC) increases to the MW level.

  9. Determination of methane concentrations in water in equilibrium with sI methane hydrate in the absence of a vapor phase by in situ Raman spectroscopy

    USGS Publications Warehouse

    Lu, W.; Chou, I.-Ming; Burruss, R.C.

    2008-01-01

    Most submarine gas hydrates are located within the two-phase equilibrium region of hydrate and interstitial water with pressures (P) ranging from 8 to 60 MPa and temperatures (T) from 275 to 293 K. However, current measurements of solubilities of methane in equilibrium with hydrate in the absence of a vapor phase are limited below 20 MPa and 283.15 K, and the differences among these data are up to 30%. When these data were extrapolated to other P-T conditions, it leads to large and poorly known uncertainties. In this study, in situ Raman spectroscopy was used to measure methane concentrations in pure water in equilibrium with sI (structure one) methane hydrate, in the absence of a vapor phase, at temperatures from 276.6 to 294.6 (??0.3) K and pressures at 10, 20, 30 and 40 (??0.4%) MPa. The relationship among concentration of methane in water in equilibrium with hydrate, in mole fraction [X(CH4)], the temperature in K, and pressure in MPa was derived as: X(CH4) = exp [11.0464 + 0.023267 P - (4886.0 + 8.0158 P)/T]. Both the standard enthalpy and entropy of hydrate dissolution at the studied T-P conditions increase slightly with increasing pressure, ranging from 41.29 to 43.29 kJ/mol and from 0.1272 to 0.1330 kJ/K ?? mol, respectively. When compared with traditional sampling and analytical methods, the advantages of our method include: (1) the use of in situ Raman signals for methane concentration measurements eliminates possible uncertainty caused by sampling and ex situ analysis, (2) it is simple and efficient, and (3) high-pressure data can be obtained safely. ?? 2007 Elsevier Ltd. All rights reserved.

  10. An experimental study of single-phase and two-phase flows in microchannels

    NASA Astrophysics Data System (ADS)

    Chung, Peter Mang-Yu

    Recent literature on pressure drop and flow rate measurements in microchannels indicate that both the liquid and gas flow may deviate significantly from convention. Thus, an evaluation was made of the friction factor constant for laminar flow and critical Reynolds number for the laminar-to-turbulent flow transition. Experiments were performed to study the single-phase flow behaviour of water or nitrogen gas through a 100 mum circular microchannel. The liquid flow data were well predicted by the conventional friction factor equations for larger channels, and the critical Reynolds number was close to tradition. For single-phase gas flow, the measured friction factor agreed with theory if the effect of compressibility was considered. Rarefaction did not contribute to the experimental results. The effect of scaling on two-phase flow was investigated to identify micro-scale phenomena. Experiments were conducted with a mixture of nitrogen gas and water in circular channels of 530--50 mum diameter. The two-phase flow was characterized by the flow patterns, void fraction, and frictional pressure drop. In the 530 and 250 mum channels, the flow characteristics were typical of those obtained in minichannels. In the 100 and 50 mum channels, the flow behaviour was unconventional---the occurrence of slug flow dominated, the void fraction-volumetric quality relationship departed from tradition, and mass flux no longer influenced the two-phase frictional multiplier. Unique to these channels, the slug flow exhibited a ring-shaped liquid film or serpentine-like gas core. The sizing effect indicates that the critical diameter for a microchannel lies between 250 and 100 mum. A new model is proposed to expose physical insight into the observed flow patterns. To investigate the effect of channel geometry on two-phase microchannel flow, the same experiment was conducted in a 96 mum square microchannel and the data were compared with those obtained in the 100 mum circular microchannel

  11. Phase equilibrium in argon films stabilized by homogeneous surfaces and thermodynamics of two-stage melting transition

    SciTech Connect

    Ustinov, E. A.

    2014-02-21

    Freezing of gases adsorbed on open surfaces (e.g., graphite) and in narrow pores is a widespread phenomenon which is a subject of a large number of publications. Modeling of the gas/liquid–solid transition is usually accomplished with a molecular simulation technique. However, quantitative analysis of the gas/liquid–solid coexistence and thermodynamic properties of the solid layer still encounters serious difficulties. This is mainly due to the effect of simulation box size on the lattice constant. Since the lattice constant is a function of loading and temperature, once the ordering transition has occurred, the simulation box size must be corrected in the course of simulation according to the Gibbs–Duhem equation. A significant problem is also associated with accurate prediction of the two-dimensional liquid–solid coexistence because of a small difference in densities of coexisting phases. The aim of this study is thermodynamic analysis of the two-dimensional phase coexistence in systems involving crystal-like free of defects layers in narrow slit pores. A special attention was paid to the determination of triple point temperatures. It is shown that intrinsic properties of argon monolayer adsorbed on the graphite surface are similar to those of isolated monolayer accommodated in the slit pore having width of two argon collision diameters. Analysis of the latter system is shown to be clearer and less time-consuming than the former one, which has allowed for explanation of the experimentally observed two-stage melting transition of argon monolayer on graphite without invoking the periodic surface potential modulation and orientational transition.

  12. Chemical fate of arsenic and other metals in groundwater of Bangladesh: experimental measurement and chemical equilibrium model.

    PubMed

    Hussam, A; Habibuddowla, M; Alauddin, M; Hossain, Z A; Munir, A K M; Khan, A H

    2003-01-01

    The presence of toxic level of inorganic arsenic in groundwater used for drinking in Bangladesh and neighboring India is unfolding as one of the worst natural disaster in the region. The purpose of this work is to ascertain the chemical fate of arsenic and other metals in groundwater of Bangladesh. A combination of techniques was used to measure 24 metals, 6 anions, Eh, pH, dissolved oxygen, conductivity, and temperature to understand the distribution of components which were then used in computational chemical equilibrium model, MINEQL+, for detailed speciation. It was found that the fate of arsenic and its speciation were inextricably linked to the formation of hydrous ferric oxide (HFO) and its kinetic. The HFO induced natural attenuation removes 50-75% of total arsenic in first 24 h through a first order kinetics. Adsorption on HFO is the predominant mode of removal of arsenic, iron, manganese, and most trace metals. The equilibrium model points to the presence of excess active sites for the removal of arsenic. MINEQL+ shows that significantly higher concentration of HFO forming iron is required to remove arsenic below maximum contamination level (MCL) of 50 microg/L than predicted by stoichiometry. The practical implication of this work is the prediction of water quality based on models.

  13. Experimental and modeling study of the phase behavior of (methane + CO2 + water) mixtures.

    PubMed

    Al Ghafri, Saif Z S; Forte, Esther; Maitland, Geoffrey C; Rodriguez-Henríquez, José J; Trusler, J P Martin

    2014-12-11

    In this work we report phase equilibrium measurements on the system (methane + carbon dioxide + water) carried out with a high-pressure quasi-static-analytical apparatus. The measurements have been made under conditions of two-phase vapor-liquid equilibrium, three-phase vapor-liquid-liquid equilibrium (VLLE), and four-phase vapor-liquid-liquid-hydrate equilibrium. The compositions of three coexisting fluid phases have been obtained along eight isotherms at temperatures from (285.15 to 303.5) K and at pressures up to either the upper critical end point (UCEP) or up to the hydrate formation locus. Compositions of coexisting vapor and liquid phases have been obtained along three isotherms at temperatures from (323.15 to 423.15) K and pressures up to 20 MPa. The quadruple curve, along which hydrates coexist with the three fluid phases, was also measured along its entire length. The VLLE data obtained for this mixture have been compared with the predictions of the statistical associating fluid theory for potentials of variable range (SAFT-VR), implemented with the square-well potential and using parameters fitted to pure-component and binary-mixture data. Specifically, we used the SAFT-VR parameters reported by Mı́guez and co-workers [Mı́guez, J. M.; dos Ramos, M. C.; Piñeiro, M. M.; Blas, F. J. J. Phys. Chem. B 2011, 115, 9604]. The pressure along the quadruple curve was compared with the predictions of two different thermodynamic models. Furthermore, a detailed study of the ternary mixtures was carried out based on comparison with available ternary data of the type (CO2 + n-alkane + water) and available data for the constituent binary subsystems. In this way, we analyzed the observed effects on the solubility when the n-alkane component was changed or a third component was added. PMID:25406634

  14. Experimental validation of the use of Kramers-Kronig relations to eliminate the phase sheet ambiguity in broadband phase spectroscopy.

    PubMed

    Trousil, R L; Waters, K R; Miller, J G

    2001-05-01

    The technique of broadband phase spectroscopy proposed in 1978 by Sachse and Pao [J. Appl. Phys. 49, 4320-4327 (1978)] determines the phase velocity as a function of frequency from the Fourier transforms of a received reference and through-sample signal. Although quite successful, this approach can be influenced by an ambiguity in the phase velocity calculation which stems from the boundedness of the inverse tangent operation used to calculate phase. Several empirical approaches to resolve the phase ambiguity have been reported. An alternative approach that has not previously been considered appeals to the causal nature of the measurements. This article experimentally validates a method which uses the causally consistent Kramers-Kronig relations to eliminate the ambiguity in phase spectroscopy-derived phase velocity calculations. Broadband pulse and narrow-band tone burst measurements were performed on three gelatin-based phantoms containing different concentrations of graphite particles (0%, 10%, and 20% by volume). The phantoms were constructed to have attenuation coefficients which vary approximately linear-with-frequency, a dependence exhibited by many soft tissues. The narrow-band phase velocity measurements do not suffer from a phase ambiguity, and thus they serve as a "gold standard" against which the broadband phase velocity measurements are compared. The experimental results illustrate that using the Kramers-Kronig dispersion relations in conjunction with phase spectroscopy-derived phase velocity measurements is an effective means by which to resolve the phase sheet ambiguity in broadband phase spectroscopy.

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

    PubMed

    Sun, Xiang; Geva, Eitan

    2016-05-19

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

  16. Phase Distribution Phenomena for Simulated Microgravity Conditions: Experimental Work

    NASA Technical Reports Server (NTRS)

    Singhal, Maneesh; Bonetto, Fabian J.; Lahey, R. T., Jr.

    1996-01-01

    This report summarizes the work accomplished at Rensselaer to study phase distribution phenomenon under simulated microgravity conditions. Our group at Rensselaer has been able to develop sophisticated analytical models to predict phase distribution in two-phase flows under a variety of conditions. These models are based on physics and data obtained from carefully controlled experiments that are being conducted here. These experiments also serve to verify the models developed.

  17. Phase Distribution Phenomena for Simulated Microgravity Conditions: Experimental Work

    NASA Technical Reports Server (NTRS)

    Singhal, Maneesh; Bonetto, Fabian J.; Lahey, R. T., Jr.

    1996-01-01

    This report summarizes the work accomplished at Rensselaer to study phase distribution phenomenon under simulated microgravity conditions. Our group at Rensselaer has been able to develop sophisticated analytical models to predict phase distribution in two-phase flows under variety of conditions. These models are based on physics and data obtained from carefully controlled experiments that are being conducted here. These experiments also serve to verify the models developed.

  18. Condensed-phase versus gas-phase ozonolysis of catechol: A combined experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Barnum, Timothy J.; Medeiros, Nicholas; Hinrichs, Ryan Z.

    2012-08-01

    Anthropogenic emissions of volatile aromatic compounds contribute to the formation of secondary organic aerosols (SOA), especially in urban environments. Aromatic SOA precursors typically require oxidation by hydroxyl radicals, although recent work suggests that ozonolysis of 1,2-benzenediols produces SOA in high yields. We employed attenuated total reflectance and transmission infrared spectroscopy to investigate the heterogeneous ozonolysis of catechol thin films. Formation of the dominant condensed-phase product muconic acid was highly dependent on relative humidity (RH) with few products detected below 40% RH and a maximum reactive uptake coefficient of γ = (5.6 ± 0.5) × 10-5 measured at 81.2% RH. We also performed quantum chemical calculations mapping out several reaction pathways for the homogeneous ozonolysis of gaseous catechol. 1,3-cycloaddition transition states were rate limiting with the most favorable activation energies at 45.4 and 47.1 kJ mol-1 [CCSD(T)/6-311++G(d,p)] corresponding to addition across and adjacent to the diol Cdbnd C, respectively. Gas-phase rate constants, calculated using transition state theory, were six orders of magnitude slower than experimental values. In contrast, a calculated activation energy was lower for the ozonolysis of a catechol•H2O complex, which serves as a first-approximation for modeling the ozonolysis of condensed-phase catechol. These combined results suggests that homogeneous ozonolysis of catechol may not be important for the formation of secondary organic aerosols but that ozonolysis of surface-adsorbed catechol may contribute to SOA growth.

  19. Nuclear Liquid-Gas Phase Transition: Experimental Signals

    NASA Astrophysics Data System (ADS)

    D'Agostino, M.; Bruno, M.; Gulminelli, F.; Cannata, F.; Chomaz, Ph.; Casini, G.; Geraci, E.; Gramegna, F.; Moroni, A.; Vannini, G.

    2005-03-01

    The connection between the thermodynamics of charged finite nuclear systems and the asymptotically measured partitions in heavy ion collisions is discussed. Different independent signals compatible with a liquid-to-gas-like phase transition are reported. In particular abnormally large fluctuations in the measured observables are presented as a strong evidence of a first order phase transition with negative heat capacity.

  20. Experimental and theoretical investigations on shock wave induced phase transitions

    NASA Astrophysics Data System (ADS)

    Gupta, Satish C.; Sikka, S. K.

    2001-06-01

    Shock wave loading of a material can cause variety of phase transitions, like polymorphism, amorphization, metallization and molecular dissociations. As the shocked state lasts only for a very short duration (about a few microseconds or less), in-situ microscopic measurements are very difficult. Although such studies are beginning to be possible, most of the shock-induced phase transitions are detected using macroscopic measurements. The microscopic nature of the transition is then inferred from comparison with static pressure data or interpreted by theoretical methods. For irreversible phase transitions, microscopic measurements on recovered samples, together with orientation relations determined from selected area electron diffraction and examination of the morphology of growth of the new phase can provide insight into mechanism of phase transitions. On theoretical side, the current ab initio band structure techniques based on density functional formalism provide capability for accurate computation of the small energy differences (a few mRy or smaller) between different plausible structures. Total energy calculation along the path of a phase transition can furnish estimates of activation barrier, which has implications for understanding kinetics of phase transitions. Molecular dynamics calculations, where the new structure evolves naturally, are becoming increasingly popular especially for understanding crystal to amorphous phase transitions. Illustrations from work at our laboratory will be presented.

  1. Aerothermal modeling, phase 1. Volume 2: Experimental data

    NASA Technical Reports Server (NTRS)

    Kenworthy, M. J.; Correa, S. M.; Burrus, D. L.

    1983-01-01

    The experimental test effort is discussed. The test data are presented. The compilation is divided into sets representing each of the 18 experimental configurations tested. A detailed description of each configuration, and plots of the temperature difference ratio parameter or pattern factor parameter calculated from the test data are also provided.

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

    SciTech Connect

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

    2005-05-16

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

  3. The mass dependent and independent equilibrium fractionation of stable mercury isotopes during laboratory synthesis of metacinnabar and other mercury-bearing phases

    NASA Astrophysics Data System (ADS)

    Smith, R. S.; Wiederhold, J. G.; Bourdon, B.; Kretzschmar, R.

    2010-12-01

    that precipitates created from the Hg-nitrate had a Hg:S stoichiometry greater than 1:1 suggesting the formation of mixed Hg-S-nitrate phases. In contrast, the stoichiometry of the precipitates from the Hg-acetate experiments was close to 1:1. XRD analysis of the precipitates from the Hg-acetate system confirmed that metacinnabar was formed. The similarity of the concentration and isotope results obtained from the two time steps suggests that reactant and product were in equilibrium for both Hg systems. In all experimental samples, the precipitates were isotopically lighter than the corresponding supernatants. Small negative MIF anomalies for the odd mass Hg isotopes were found in the supernatants of the Hg-acetate. The observed MDF and MIF signatures can be explained by the change from Hg-O to Hg-S coordination during precipitation and are consistent in direction and magnitude with the predictions for equilibrium isotope effects caused by a combination of MDF and nuclear volume fractionation (Wiederhold et al., ES&T, 2010, 44:4191-4197). Additional experiments will be performed to confirm these findings.

  4. An experimental study on the effect of carbonic anhydrase on the oxygen isotope exchange kinetics and equilibrium in the carbonic acid system

    NASA Astrophysics Data System (ADS)

    Uchikawa, J.; Zeebe, R. E.

    2011-12-01

    Stable oxygen isotopes of marine biogenic carbonates are often depleted in 18O relative to the values expected for thermodynamic equilibrium with ambient seawater. One possibility is that 18O-depletion in carbonates is kinetically controlled. The kinetic isotope effect associated with the hydration of CO2 results in 18O-depleted HCO3-. If the HCO3- is utilized before re-establishing equilibrium with ambient water under rapid calcification, the 18O-depletion will be recorded in carbonates. But one caveat in this kinetic model is the fact that many marine calcifiers posses carbonic anhydrase, a zinc-bearing enzyme that catalyzes the CO2 hydration reaction. It is expected that this enzyme accelerates 18O-equilibration in the carbonic acid system by facilitating direct oxygen isotope exchange between HCO3- and H2O via CO2 hydration. Clearly this argues against the conceptual framework of the kinetic model. Yet the critical variable here is the effectiveness of the carbonic anhydrase, which is likely to depend on its concentration and the carbonate chemistry of the aqueous medium. It is also hitherto unknown whether the presence of carbonic anhydrase alters the equilibrium oxygen isotope fractionations between dissolved carbonate species and water. We performed a series of quantitative inorganic carbonate precipitation experiments to examine the changes in the oxygen isotope equilibration time as a function of carbonic anhydrase concentrations. We conducted experiments at pH 8.3 and 8.9. These pH values are similar to the average surface ocean pH and the elevated pH levels observed within calcification microenvironments of certain corals and planktonic foraminifera. A summary of our new experimental results will be presented.

  5. Experimental constraints on the Qitianling granite in south China: phase equilibria and petrogenetic implications

    NASA Astrophysics Data System (ADS)

    Huang, Fangfang; Scaillet, Bruno; Wang, Rucheng; Erdmann, Saskia; Chen, Yan; Faure, Michel; Liu, Hongsheng; Xie, Lei; Wang, Bo; Zhu, Jinchu

    2016-04-01

    In South China, the huge distribution of the Mesozoic metallogenic province reflects the abundant magmatism and associated mineralizations which occurred during that period. Building up the phase equilibrium diagrams of representative Mesozoic granites allows us to better understand Mesozoic magmatic events, an approach so far little applied to granites of South China. The Qitianling ganite is a representative Jurassic A-type metaluminous pluton which is associated with tin mineralization in South China. The dominant rock-types are hornblende-biotite monzonitic granites, biotite±hornblende bearing granites and fine-grained biotite-bearing granites. Three metaluminous granite samples (QTL38C, QTL14A and QTL13), of varying mafic character but all bearing hornblende, were chosen for constraining crystallization and magma generation conditions of the Qitianling composite batholith. Crystallization experiments were performed in the 100-700 MPa range, albeit mainly at 200 MPa, at an fO2 at NNO-1 or NNO +2.5, in a temperature range 700°C to 900°C. At 200 MPa, the water content in melt varies between 3 wt% and 6.5 wt% (water-saturated). Experimental results show that under H2O-saturated conditions and at NNO-1, ilmenite, magnetite and pyroxene are the liquidus phases, followed by hornblende, biotite and plagioclase. Hornblende is present only in the most mafic sample (QTL38C), below 900°C and above 5 wt% H2O. In contrast, for H2O-saturated conditions and at NNO+2.5, magnetite, pyroxene crystallize first, followed by biotite while ilmenite is rarely observed. Petrographic observations of natural samples show that magnetite and ilmenite coexist, whereas pyroxene is never observed. The Fe# value (Fe/Mg+Fe) of natural amphibole goes up to 0.69, being on average at 0.67. Experiments indicate that the crystallization of pyroxene occurs at early magmatic stages, but it breaks down to hornblende and biotite at low temperatures, explaining its absence in natural assemblages

  6. 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.

  7. 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.

  8. Experimental observation and computer simulation of HOLZ line patterns of quasicrystalline icosahedral phase

    NASA Astrophysics Data System (ADS)

    Dai, Mingxing; Wang, Renhui

    1990-01-01

    Higher-order Laue zone (HOLZ) line patterns of an Al 76Si 4Mn 20 quasi- crystalline icosahedral phase (I phase) have been obtained experimentally with a large angular range by connecting a series of conventional convergent-beam electron diffraction patterns. The computer simulated HOLZ line patterns covering the whole orientation triangle of the I phase, which were calculated by using cut and projection method and the simple quasilattice model, show principle agreement with the experimental ones.

  9. Methods for achieving the equilibrium number of phases in mixtures suitable for use in battery electrodes, e.g., for lithiating FeS.sub.2

    DOEpatents

    Guidotti, Ronald A.

    1988-01-01

    In a method for preparing lithiated, particulate FeS.sub.2 useful as a catholyte material in a lithium thermal battery, whereby the latter's voltage regulation properties are improved, comprising admixing FeS.sub.2 and an amount of a lithium-containing compound whereby the resultant total composition falls in an invariant region of the metallurgical phase diagram of its constituent components, an improvement comprises admixing said lithium-containing compound and FeS.sub.2 together with a solid electrolyte compatible with said catholyte, and heating the mixture at a temperature above the melting point of said electrolyte and at which said mixture reaches its thermodynamic equilibrium number of phases.

  10. Improved methods for achieving the equilibrium number of phases in mixtures suitable for use in battery electrodes e. g. , for lithiating FeS/sub 2/

    DOEpatents

    Guidotti, R.A.

    1986-06-10

    A method is disclosed for preparing lithiated, particulate FeS/sub 2/ useful as a catholyte material in a lithium thermal battery, whereby the latter's voltage regulation properties are improved. The method comprises admixing FeS/sub 2/ and an amount of a lithium-containing compound, whereby the resultant total composition falls in an invariant region of the metallurgical phase diagram of its constituent components. Said lithium-containing compound and FeS/sub 2/ are admixed together with a solid electrolyte compatible with said catholyte, and the mixture is heated at a temperature above the melting point of said electrolyte and at which said mixture reaches its thermodynamic equilibrium number of phases.

  11. Le Chatelier Principle for Out-of-Equilibrium and Boundary-Driven Systems: Application to Dynamical Phase Transitions

    NASA Astrophysics Data System (ADS)

    Shpielberg, O.; Akkermans, E.

    2016-06-01

    A stability analysis is presented for boundary-driven and out-of-equilibrium systems in the framework of the hydrodynamic macroscopic fluctuation theory. A Hamiltonian description is proposed which allows us to thermodynamically interpret the additivity principle. A necessary and sufficient condition for the validity of the additivity principle is obtained as an extension of the Le Chatelier principle. These stability conditions result from a diagonal quadratic form obtained using the cumulant generating function. This approach allows us to provide a proof for the stability of the weakly asymmetric exclusion process and to reduce the search for stability to the solution of two coupled linear ordinary differential equations instead of nonlinear partial differential equations. Additional potential applications of these results are discussed in the realm of classical and quantum systems.

  12. Evaluation of the three-phase equilibrium method for measuring temperature dependence of internally consistent partition coefficients (KOW, KOA, and KAW) for volatile methylsiloxanes and trimethylsilanol

    PubMed Central

    Xu, Shihe; Kropscott, Bruce

    2014-01-01

    Partitioning equilibria and their temperature dependence of chemicals between different environmental media are important in determining the fate, transport, and distribution of contaminants. Unfortunately, internally consistent air/water (KAW), 1-octanol/air (KOA), and 1-octanol/water (KOW) partition coefficients, as well as information on their temperature dependence, are scarce for organosilicon compounds because of the reactivity of these compounds in water and octanol and their extreme partition coefficients. A newly published 3-phase equilibrium method was evaluated for simultaneous determination of the temperature dependence of KAW, KOA, and KOW of 5 volatile methylsiloxanes (VMS) and trimethylsilanol (TMS) in a temperature range from 4 °C to 35 °C. The measured partition coefficients at the different temperatures for any given compound, and the enthalpy and entropy changes for the corresponding partition processes, were all internally consistent, suggesting that the 3-phase equilibrium method is suitable for this type of measurement. Compared with common environmental contaminants reported in the literature, VMS have enthalpy and entropy relationships similar to those of alkanes for air/water partitioning and similar to those of polyfluorinated compounds for octanol/air partitioning, but more like those for benzoates and phenolic compounds for octanol/water partitioning. The temperature dependence of the partition coefficients of TMS is different from those of VMS and is more like that of alcohols, phenols, and sulfonamides. Environ Toxicol Chem 2014;33:2702–2710. © 2014 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. PMID:25242335

  13. A Brief Survey of the Equilibrium and Transport Properties of Critical Fluids and the Degree to Which Microgravity is Required for Their Experimental Investigation

    NASA Technical Reports Server (NTRS)

    Ferrell, Richard A.

    1996-01-01

    The modern theory of second order phase transitions is very successful in calculating the critical exponents as an asymptotic expansion in powers of epsilon = 4 - D, the deviation of D = 3, the spatial dimension of the actual physical system from that of the abstract four-dimensional reference model. This remarkable mathematical 'tour de force' leaves unanswered, however, many fundamental questions concerning the exact nature of how the fluctuations interact. I discuss here some experiments which would help to further our understanding of the equilibrium critical properties. Especially promising would be a measurement of the temperature dependence of the turbidity very close to the critical point. This has the promise of determining the small and elusive but fundamentally important anomalous dimension exponent eta. I also review various ways of measuring the critical transport coefficients and point out some cases where ground based experiments may usefully supplement flight experiments.

  14. Experimental observation of defect pair separation triggering phase transitions

    NASA Astrophysics Data System (ADS)

    Cordin, M.; Lechner, B. A. J.; Duerrbeck, S.; Menzel, A.; Bertel, E.; Redinger, J.; Franchini, C.

    2014-03-01

    First-order phase transitions typically exhibit a significant hysteresis resulting for instance in boiling retardation and supercooling. The hysteresis arises, because nucleation of the new phase is activated. The free-energy change is positive until the nucleus reaches a critical size beyond which further growth is downhill. In practice, the barrier is often circumvented by the presence of heterogeneous nucleation centres, e.g. at vessel walls or seed crystals. Recently, it has been proposed that the homogeneous melting of ice proceeds via separation of defect pairs with a substantially smaller barrier as compared to the mere aggregation of defects. Here we report the observation of an analogous mechanism catalysing a two-dimensional homogeneous phase transition. A similar process is believed to occur in spin systems. This suggests that separation of defect pairs is a common trigger for phase transitions. Partially circumventing the activation barrier it reduces the hysteresis and may promote fluctuations within a temperature range increasing with decreasing dimensionality.

  15. Experimental Observations of I-Phase at DIII-D

    NASA Astrophysics Data System (ADS)

    Eldon, D.; Diamond, P. H.; Tynan, G. R.; Rhodes, T. L.; Schmitz, L.; McKee, G. R.; Groebner, R. J.; Snyder, P. B.; Osborne, T. H.; van Zeeland, M. A.; Evans, T. E.; King, J. D.; Boivin, R. L.

    2013-10-01

    Intermediate or I-phase has received much attention in the context of L-H transitions, but similar behavior is observed in H-L transitions as well. I-phase has been described as a predator prey interaction between Zonal Flows and turbulence. Direct measurements of ZF speed and density fluctuation turbulence are possible with Doppler backscattering and beam emission spectroscopy (BES). Broadband turbulence with frequency of order ~100 kHz has been observed with intensity modulation at ~1 kHz, narrow band. Modulation frequency is an inverse function of pedestal density, which grows during L-H and decays during H-L. Activity at the modulation frequency is observed through many channels: an n = 0 magnetic signature on the shelf probes, electron density and temperature fluctuations localized to the pedestal steep gradient region, and filterscope signals. Unlike other radially resolved measurements (BES, ECE), the mode seen by filterscopes is localized to the scrape off layer. BES measures a phase lag between chords separated poloidally (order ~10 km/s flow) but not radially. Work supported by the US DOE under DE-FG02-07ER54917, DE-FG02-08ER54984, DE-FG02-89ER53296, DE-FG02-08ER54999, and DE-FC02-04ER54698.

  16. Estimation of local effective bulk (LEB) by micro-mapping; implications for equilibrium phase diagram computed for migmatites

    NASA Astrophysics Data System (ADS)

    Riel, Nicolas; Lanari, Pierre; Engi, Martin

    2014-05-01

    Metamorphic rocks often display mineral assemblages indicating local thermodynamic equilibria, even though the minerals involved grew sequentially, at different times and over a range of P-T (pressure-temperature) conditions. At thin section scale two or more mineral assemblages are commonly observed. Micro-structural or textural criteria are used to assess their stability, and forward thermodynamic models allow P-T conditions of local equilibration to be derived. The predicted P-T range of the stability fields of each assemblage and the computed proportion and composition of minerals are sensitively dependent on the bulk rock composition assumed in modeling. The XRF-measured composition of a sample may serve as a good approximation of the local bulk composition of all equilibrium assemblages. However, it is well known that this hypothesis is not valid for (1) rocks that experienced strong fluid-assisted metasomatism, (2) rocks showing a high proportion of zoned minerals, and for (3) heterogeneous rocks showing different domains with different mineral assemblages. In such cases, the concept of LEB (local effective bulk) is essential, and the question is how to determine the LEB composition. We explore the possibility to derive suitable LEB by means of standardized microprobe X-ray images, using the program XMapTools (Lanari et al. 2014). For chemically heterogeneous samples, these LEB allow us to model (using Perple_X, Connolly, 2009) the stable mineral assemblages for each domain and to obtain reliable P-T estimates. To demonstrate the utility of this approach, we investigated metapelites showing evidence of partial melting from a xenolith whithin the Marcabeli pluton, El Oro Complex, Ecuador. Migmatites are good candidates, as they usually show complex mineral patterns resulting from prograde melt producing reactions, subsequent melt migration, and retrograde reactions. For example, the separation of melt from its residuum occurring near the peak temperature may

  17. Phase equilibrium of Cd1-xZnxS alloys studied by first-principles calculations and Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Fu-Zhen, Zhang; Hong-Tao, Xue; Fu-Ling, Tang; Xiao-Kang, Li; Wen-Jiang, Lu; Yu-Dong, Feng

    2016-01-01

    The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo (MC) simulations were used to study the phase diagrams of both wurtzite (WZ) and zinc-blende (ZB) Cd1-xZnxS alloys. All formation energies are positive for WZ and ZB Cd1-xZnxS alloys, which means that the Cd1-xZnxS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cd1-xZnxS alloys, the consolute temperatures are 655 K and 604 K, respectively, and they both have an asymmetric miscibility gap. We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd0.5Zn0.5S alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cd0.5Zn0.5S alloy exhibit phase segregation of Cd and Zn atoms at low temperature, which is consistent with the phase diagrams. Project supported by the National Natural Science Foundation of China (Grant Nos. 11164014 and 11364025) and Gansu Science and Technology Pillar Program, China (Grant No. 1204GKCA057).

  18. Trans-Pacific HDR Satellite Communications Experiment Phase-2: Experimental Network and Demonstration Plan

    NASA Technical Reports Server (NTRS)

    Kadowaki, Naoto; Yoshimura, Naoko; Takahashi, Takashi; Yoshikawa, Makoto; Hsu, Eddie; Bergman, Larry; Bhasin, Kul; Gary, Pat

    1998-01-01

    The trans-Pacific high data rate (TP-HDR) satellite communications experiment was proposed at the Japan-U.S. Cooperation in Space (JUCS) Program Workshop held in Hawaii in 1993 and remote high definition video post-production was demonstrated as the first phase trial. Following the first phase, the second phase experiment is currently prepared. This paper describes the experimental network configuration, application demonstration, and performance evaluation plan of the second phase experiment.

  19. Phase transition kinetics in DIET of vanadium pentoxide. I. Experimental results

    NASA Astrophysics Data System (ADS)

    Ai, R.; Fan, H.-J.; Marks, L. D.

    1993-01-01

    Experimental results of the kinetics of phase transformation in vanadium pentoxide during surface loss of oxygen from electron irradiation are described. Phase transformations under three different regimes were examined: (a) low flux; (b) intermediate flux and (c) high flux. Different phase transformation routes were observed under different fluxes. In a companion paper, numerical calculations are presented demonstrating that these results are due to a mixed interface/diffusion controlled phase transition pumped by surface oxygen loss.

  20. Higher-order compositional modeling of three-phase flow in 3D fractured porous media based on cross-flow equilibrium

    SciTech Connect

    Moortgat, Joachim Firoozabadi, Abbas

    2013-10-01

    Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a compositional numerical simulator for three-phase flow in fractured media has not appeared in the literature, to the best of our knowledge. In this work, we present a three-phase fully compositional simulator for fractured media, based on higher-order finite element methods. To achieve computational efficiency, we invoke the cross-flow equilibrium (CFE) concept between discrete fractures and a small neighborhood in the matrix blocks. We adopt the mixed hybrid finite element (MHFE) method to approximate convective Darcy fluxes and the pressure equation. This approach is the most natural choice for flow in fractured media. The mass balance equations are discretized by the discontinuous Galerkin (DG) method, which is perhaps the most efficient approach to capture physical discontinuities in phase properties at the matrix-fracture interfaces and at phase boundaries. In this work, we account for gravity and Fickian diffusion. The modeling of capillary effects is discussed in a separate paper. We present the mathematical framework, using the implicit-pressure-explicit-composition (IMPEC) scheme, which facilitates rigorous thermodynamic stability analyses and the computation of phase behavior effects to account for transfer of species between the phases. A deceptively simple CFL condition is implemented to improve numerical stability and accuracy. We provide six numerical examples at both small and larger scales and in two and three dimensions, to demonstrate powerful features of the formulation.

  1. First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys

    NASA Astrophysics Data System (ADS)

    Ravi, C.; Panigrahi, B. K.; Valsakumar, M. C.; van de Walle, Axel

    2012-02-01

    In this paper, we report the calculated phase diagrams of V-Nb, V-Ta, and Nb-Ta alloys computed by combining the total energies of 40-50 configurations for each system (obtained using density functional theory) with the cluster expansion and Monte Carlo techniques. For V-Nb alloys, the phase diagram computed with conventional cluster expansion shows a miscibility gap with consolute temperature Tc=1250 K. Including the constituent strain to the cluster expansion Hamiltonian does not alter the consolute temperature significantly, although it appears to influence the solubility of V- and Nb-rich alloys. The phonon contribution to the free energy lowers Tc to 950 K (about 25%). Our calculations thus predicts an appreciable miscibility gap for V-Nb alloys. For bcc V-Ta alloy, this calculation predicts a miscibility gap with Tc=1100 K. For this alloy, both the constituent strain and phonon contributions are found to be significant. The constituent strain increases the miscibility gap while the phonon entropy counteracts the effect of the constituent strain. In V-Ta alloys, an ordering transition occurs at 1583 K from bcc solid solution phase to the V2Ta Laves phase due to the dominant chemical interaction associated with the relatively large electronegativity difference. Since the current cluster expansion ignores the V2Ta phase, the associated chemical interaction appears to manifest in making the solid solution phase remain stable down to 1100 K. For the size-matched Nb-Ta alloys, our calculation predicts complete miscibility in agreement with experiment.

  2. EXPERIMENTAL RESULTS OF THE NEPHELINE PHASE III STUDY

    SciTech Connect

    Fox, K.; Edwards, T.

    2009-11-09

    This study is the third phase in a series of experiments designed to reduce conservatism in the model that predicts the formation of nepheline, a crystalline phase that can reduce the durability of high level waste glass. A Phase I study developed a series of glass compositions that were very durable while their nepheline discriminator values were well below the current nepheline discriminator limit of 0.62, where nepheline is predicted to crystallize upon slow cooling. A Phase II study selected glass compositions to identify any linear effects of composition on nepheline crystallization and that were restricted to regions that fell within the validation ranges of the Defense Waste Processing Facility (DWPF) Product Composition Control System (PCCS) models. However, it was not possible to identify any linear effects of composition on chemical durability performance for this set of study glasses. The results of the Phase II study alone were not sufficient to recommend modification of the current nepheline discriminator. It was recommended that the next series of experiments continue to focus not only on compositional regions where the PCCS models are considered applicable (i.e., the model validation ranges), but also be restricted to compositional regions where the only constraint limiting processing is the current nepheline discriminator. Two methods were used in selecting glasses for this Phase III nepheline study. The first was based on the relationship of the current nepheline discriminator model to the other DWPF PCCS models, and the second was based on theory of crystallization in mineral and glass melts. A series of 29 test glass compositions was selected for this study using a combination of the two approaches. The glasses were fabricated and characterized in the laboratory. After reviewing the data, the study glasses generally met the target compositions with little issue. Product Consistency Test results correlated well with the crystallization analyses in

  3. Phase equilibrium calculations of ternary liquid mixtures with binary interaction parameters and molecular size parameters determined from molecular dynamics.

    PubMed

    Oh, Suk Yung; Bae, Young Chan

    2010-07-15

    The method presented in this paper was developed to predict liquid-liquid equilibria in ternary liquid mixtures by using a combination of a thermodynamic model and molecular dynamics simulations. In general, common classical thermodynamic models have many parameters which are determined by fitting a model with experimental data. This proposed method, however, provides a simple procedure for calculating liquid-liquid equilibria utilizing binary interaction parameters and molecular size parameters determined from molecular dynamics simulations. This method was applied to mixtures containing water, hydrocarbons, alcohols, chlorides, ketones, acids, and other organic liquids over various temperature ranges. The predicted results agree well with the experimental data without the use of adjustable parameters.

  4. Experimental Studies of Phase Equilibria of Meteorites and Planetary Bodies

    NASA Technical Reports Server (NTRS)

    Stolper, Edward M.

    2005-01-01

    The primary theme of this project was the application of experimental petrology and geochemistry to a variety of problems in meteoritics and planetary geology. The studies were designed to help develop constraints on the histories of primitive meteorites and their components, the environments in which they formed and evolved, and to understand quantitatively the processes involved in the evolution of igneous rocks on the earth and other planetary bodies. We undertook several projects relating to the origin of CAIs and chondrules. Systematics in the thermodynamic properties of CAI-like liquids were investigated and used to elucidate speciation of multi-valent cations and sulfide capacity of silicate melts and to constrain redox conditions and the vapor pressures of volatile species over molten chondrules. We experimentally determined vanadium speciation in meteoritic pyroxenes and in pyroxenes crystallized from CAI-like melts under very reducing conditions. We also found that bulk oxygen isotope compositions of chondrules in the moderately unequilibrated LL chondrites are related to the relative timing of plagioclase crystallization. We completed an experimental study on the vaporization of beta-SiC and SiO2 (glass or cristobalite) in reducing gases and established the conditions under which these presolar grains could have survived in the solar nebula. We expanded our technique for determining the thermodynamic properties of minerals and liquids to iron-bearing systems. We determined activity-composition relationships in Pt-Fe, Pt-Cr and Pt-Fe-Cr alloys. Results were used to determine the thermodynamic properties of chromite-picrochromite spinels including the free energy of formation of end-member FeCr2O4. We also established a new approach for evaluating Pt-Fe saturation experiments. We calculated the T-fO2 relationships in equilibrated ordinary chondrites and thereby constrained the conditions of metamorphism in their parent bodies.

  5. Acute phase proteins in experimentally induced pregnancy toxemia in goats.

    PubMed

    González, Félix H D; Hernández, Fuensanta; Madrid, Josefa; Martínez-Subiela, Silvia; Tvarijonaviciute, Asta; Cerón, José J; Tecles, Fernando

    2011-01-01

    The present work aimed to study the behavior of acute phase proteins (haptoglobin, serum amyloid A, acid soluble glycoprotein, fibrinogen, and albumin) in fasting-induced pregnancy toxemia in goats and their relationship with classical indicators of this disorder such as beta-hydroxybutyrate and nonesterified fatty acids in the blood and decreased urine pH and ketonuria. Twelve adult Murciano-Granadina goats at the final stage of gestation were used in this experiment. Pregnancy toxemia was induced in 6 goats by fasting for 72 hr. The other 6 animals were used as control group. Ketonuria was present in 4 out of 5 fasting animals at 24 hr and in all fasting animals at 48 hr of fasting. Serum nonesterified fatty acids were significantly increased at 24, 48, and 72 hr of fasting. Beta-hydroxybutyrate and haptoglobin achieved significantly increased concentrations at 48 hr and 72 hr, respectively, remaining increased during the entire study. Serum amyloid A, acid soluble glycoprotein, fibrinogen, and albumin were not affected by fasting. In conclusion, acute phase proteins (including haptoglobin) seemed not to have an advantage over traditional markers in diagnosis of fasting-induced pregnancy toxemia in goats. PMID:21217028

  6. Metastable and equilibrium phase diagrams of unconjugated bilirubin IXα as functions of pH in model bile systems: Implications for pigment gallstone formation.

    PubMed

    Berman, Marvin D; Carey, Martin C

    2015-01-01

    Metastable and equilibrium phase diagrams for unconjugated bilirubin IXα (UCB) in bile are yet to be determined for understanding the physical chemistry of pigment gallstone formation. Also, UCB is a molecule of considerable biomedical importance because it is a potent antioxidant and an inhibitor of atherogenesis. We employed principally a titrimetric approach to obtain metastable and equilibrium UCB solubilities in model bile systems composed of taurine-conjugated bile salts, egg yolk lecithin (mixed long-chain phosphatidylcholines), and cholesterol as functions of total lipid concentration, biliary pH values, and CaCl2 plus NaCl concentrations. Metastable and equilibrium precipitation pH values were obtained, and average pKa values of the two carboxyl groups of UCB were calculated. Added lecithin and increased temperature decreased UCB solubility markedly, whereas increases in bile salt concentrations and molar levels of urea augmented solubility. A wide range of NaCl and cholesterol concentrations resulted in no specific effects, whereas added CaCl2 produced large decreases in UCB solubilities at alkaline pH values only. UV-visible absorption spectra were consistent with both hydrophobic and hydrophilic interactions between UCB and bile salts that were strongly influenced by pH. Reliable literature values for UCB compositions of native gallbladder biles revealed that biles from hemolytic mice and humans with black pigment gallstones are markedly supersaturated with UCB and exhibit more acidic pH values, whereas biles from nonstone control animals and patients with cholesterol gallstone are unsaturated with UCB.

  7. Reflection of processes of non-equilibrium two-phase filtration in oil-saturated hierarchical medium in data of active wave geophysical monitoring

    NASA Astrophysics Data System (ADS)

    Hachay, Olga; Khachay, Andrey; Khachay, Oleg

    2016-04-01

    The processes of oil extraction from deposit are linked with the movement of multi-phase multi-component media, which are characterized by non-equilibrium and non-linear rheological features. The real behavior of layered systems is defined by the complexity of the rheology of moving fluids and the morphology structure of the porous medium, and also by the great variety of interactions between the fluid and the porous medium [Hasanov and Bulgakova, 2003]. It is necessary to take into account these features in order to informatively describe the filtration processes due to the non-linearity, non-equilibrium and heterogeneity that are features of real systems. In this way, new synergetic events can be revealed (namely, a loss of stability when oscillations occur, and the formation of ordered structures). This allows us to suggest new methods for the control and management of complicated natural systems that are constructed on account of these phenomena. Thus the layered system, from which it is necessary to extract the oil, is a complicated dynamical hierarchical system. A comparison is provided of non-equilibrium effects of the influence of independent hydrodynamic and electromagnetic induction on an oil layer and the medium which it surrounds. It is known that by drainage and steeping the hysteresis effect on curves of the relative phase permeability in dependence on the porous medium's water saturation in some cycles of influence (drainage-steep-drainage) is observed. Using the earlier developed 3D method of induction electromagnetic frequency geometric monitoring, we showed the possibility of defining the physical and structural features of a hierarchical oil layer structure and estimating the water saturation from crack inclusions. This effect allows managing the process of drainage and steeping the oil out of the layer by water displacement. An algorithm was constructed for 2D modeling of sound diffraction on a porous fluid-saturated intrusion of a hierarchical

  8. Application of the Double-Tangent Construction of Coexisting Phases to Any Type of Phase Equilibrium for Binary Systems Modeled with the Gamma-Phi Approach

    ERIC Educational Resources Information Center

    Jaubert, Jean-Noël; Privat, Romain

    2014-01-01

    The double-tangent construction of coexisting phases is an elegant approach to visualize all the multiphase binary systems that satisfy the equality of chemical potentials and to select the stable state. In this paper, we show how to perform the double-tangent construction of coexisting phases for binary systems modeled with the gamma-phi…

  9. Experimental confirmation of chaotic phase synchronization in coupled time-delayed electronic circuits.

    PubMed

    Senthilkumar, D V; Srinivasan, K; Murali, K; Lakshmanan, M; Kurths, J

    2010-12-01

    We report the experimental demonstration of chaotic phase synchronization (CPS) in unidirectionally coupled time-delay systems using electronic circuits. We have also implemented experimentally an efficient methodology for characterizing CPS, namely, the localized sets. Snapshots of the evolution of coupled systems and the sets as observed from the oscilloscope confirming CPS are shown experimentally. Numerical results from different approaches, namely, phase differences, localized sets, changes in the largest Lyapunov exponents, and the correlation of probability of recurrence (C(CPR)) corroborate the experimental observations.

  10. Non-equilibrium deposition of phase pure Cu{sub 2}O thin films at reduced growth temperature

    SciTech Connect

    Subramaniyan, Archana; Perkins, John D.; Lany, Stephan; Stevanovic, Vladan; Ginley, David S.; Zakutayev, Andriy; O’Hayre, Ryan P.

    2014-02-01

    Cuprous oxide (Cu{sub 2}O) is actively studied as a prototypical material for energy conversion and electronic applications. Here we reduce the growth temperature of phase pure Cu{sub 2}O thin films to 300 °C by intentionally controlling solely the kinetic parameter (total chamber pressure, P{sub tot}) at fixed thermodynamic condition (0.25 mTorr pO{sub 2}). A strong non-monotonic effect of P{sub tot} on Cu-O phase formation is found using high-throughput combinatorial-pulsed laser deposition. This discovery creates new opportunities for the growth of Cu{sub 2}O devices with low thermal budget and illustrates the importance of kinetic effects for the synthesis of metastable materials with useful properties.

  11. Theoretical and experimental evidence for the post-cotunnite phase transition in zirconia at high pressure

    NASA Astrophysics Data System (ADS)

    Nishio-Hamane, Daisuke; Dekura, Haruhiko; Seto, Yusuke; Yagi, Takehiko

    2015-05-01

    A post-cotunnite phase transition in zirconia (ZrO2) at high pressure was investigated by synchrotron X-ray diffraction measurements and ab initio calculations based on density functional theory. This study successfully demonstrated a cotunnite- to Fe2P-type phase transition. Static enthalpy difference (Δ H) calculations predicted the appearance of the Fe2P phase at 124 GPa (LDA) and 143 GPa (GGA), and experimental trials demonstrated the coexistence of the Fe2P and cotunnite phases at 175 GPa after heating to 3,000 K. Both phases were quenchable to ambient conditions. The volume of the Fe2P phase was slightly less (~Δ 0.6 %) than that of the cotunnite phase over the experimental pressure range, indicating that the Fe2P phase is the higher pressure phase. The coexistence of both phases in this study may be attributed to the slow kinetics of the phase transition resulting from the close structural relationship of the two phases. An Fe2P-type structural model can be derived by applying a simple operation to the cotunnite-type structure, consisting of a 1/2 shift of several zirconium arrangements parallel to the b-axis of the cotunnite-type unit cell. It is concluded that the high-pressure cotunnite-to-Fe2P phase transition may be a common trend in many dioxides.

  12. Determination of the dissociation constant of valine from acetohydroxy acid synthase by equilibrium partition in an aqueous two-phase system.

    PubMed

    Engel, S; Vyazmensky, M; Barak, Z; Chipman, D M; Merchuk, J C

    2000-06-23

    An aqueous polyethylene glycol/salt two-phase system was used to estimate the dissociation constant, K(dis), of the Escherichia coli isoenzyme AHAS III regulatory subunit, ilvH protein, from the feedback inhibitor valine. The amounts of the bound and free radioactive valine in the system were determined. A Scatchard plot of the data revealed a 1:1 valine-protein binding ratio and K(dis) of 133+/-14 microM. The protein did not bind leucine, and the ilvH protein isolated from a valine resistant mutant showed no valine binding. This method is very simple, rapid and requires only a small amounts of protein compared to the presently used equilibrium dialysis method.

  13. An experimental and theoretical evaluation of increased thermal diffusivity phase change devices

    NASA Technical Reports Server (NTRS)

    White, S. P.; Golden, J. O.; Stermole, F. J.

    1972-01-01

    This study was to experimentally evaluate and mathematically model the performance of phase change thermal control devices containing high thermal conductivity metal matrices. Three aluminum honeycomb filters were evaluated at five different heat flux levels using n-oct-adecane as the test material. The system was mathematically modeled by approximating the partial differential equations with a three-dimensional implicit alternating direction technique. The mathematical model predicts the system quite well. All of the phase change times are predicted. The heating of solid phase is predicted exactly while there is some variation between theoretical and experimental results in the liquid phase. This variation in the liquid phase could be accounted for by the fact that there are some heat losses in the cell and there could be some convection in the experimental system.

  14. Method optimization for non-equilibrium solid phase microextraction sampling of HAPs for GC/MS analysis

    NASA Astrophysics Data System (ADS)

    Zawadowicz, M. A.; Del Negro, L. A.

    2010-12-01

    Hazardous air pollutants (HAPs) are usually present in the atmosphere at pptv-level, requiring measurements with high sensitivity and minimal contamination. Commonly used evacuated canister methods require an overhead in space, money and time that often is prohibitive to primarily-undergraduate institutions. This study optimized an analytical method based on solid-phase microextraction (SPME) of ambient gaseous matrix, which is a cost-effective technique of selective VOC extraction, accessible to an unskilled undergraduate. Several approaches to SPME extraction and sample analysis were characterized and several extraction parameters optimized. Extraction time, temperature and laminar air flow velocity around the fiber were optimized to give highest signal and efficiency. Direct, dynamic extraction of benzene from a moving air stream produced better precision (±10%) than sampling of stagnant air collected in a polymeric bag (±24%). Using a low-polarity chromatographic column in place of a standard (5%-Phenyl)-methylpolysiloxane phase decreased the benzene detection limit from 2 ppbv to 100 pptv. The developed method is simple and fast, requiring 15-20 minutes per extraction and analysis. It will be field-validated and used as a field laboratory component of various undergraduate Chemistry and Environmental Studies courses.

  15. Effect of dechlorinating bacteria on the longevity and composition of PCE-containing nonaqueous phase liquids under equilibrium dissolution conditions

    SciTech Connect

    Carr, C.S.; Garg, S.; Hughes, J.B.

    2000-03-15

    The influence of dechlorinating microorganisms on PCE and its reduced end products in the presence of a PCE-containing nonaqueous phase liquid (NAPL) was investigated. Experiments were conducted in continuous-flow stirred-tank reactors (CFSTRs) containing a mixed PCE dechlorinating culture and a model NAPL consisting of PCE and tridecane. Comparisons between biotic and abiotic CFSTRs demonstrated that dechlorination resulted in a factor of 14 increase in PCE removal rates from the NAPL. The formation of dechlorination daughter products trichloroethene and cis-dichloroethene were observed, and cis-dichloroethene was not dechlorinated further. Partitioning of daughter products between phases caused temporal changes in the chlorinated ethenes distribution within the NAPL. The combined effects of dissolution and dechlorination on the removal of chlorinated ethenes from the NAPL were described using a mathematical model that approximated dechlorination as a pseudo-first-order process. Pseudo-first-order dechlorination rate coefficients for PCE and TCE were determined and were 0.18 and 0.27 h{sup {minus}1}, respectively. It was determined that total chlorinated ethenes removal from the NAPL would be achieved in 13 days in biotic CFSTRs, as compared to 77 days in the abiotic CFSTRs--corresponding to an 83% reduction in longevity of the chlorinated ethenes component of the NAPL.

  16. Electrohydraulic forming of dual phase steels; numerical and experimental work

    NASA Astrophysics Data System (ADS)

    Hassannejadasl, Amir; Green, Daniel E.; Golovashchenko, Sergey F.

    2013-12-01

    Electrohydraulic Forming (EHF) is a high velocity forming process, in which the strain-rate in the sheet metal can reach very high values depending on the prescribed input energy, the chamber geometry, the die geometry, instrumentation efficiency and the mechanical properties of the sheet material. In EHF, a high voltage discharge between electrodes that are submerged in a water-filled chamber generates a plasma channel that leads to propagation of a shockwave through the water that forms the sheet, with or without a die, in less than a millisecond. EHF generates a complex pressure pulse history that is extremely challenging to simulate. In this work, three-dimensional finite element simulations of DP590 sheet were completed in free-forming (EHFF) and die-forming (EHDF) conditions using ABAQUS/Explicit and a combination of Eulerian and Lagrangian elements. The Johnson-Cook constitutive plasticity model was selected and the parameters were calibrated based on uniaxial tensile test data at different strain-rates. A comprehensive numerical study was carried out with a view to understanding the differences between EHFF and EHDF in terms of the history of the deformation profile of the specimen, the strain-rate history, the loading path and through-thickness stresses. Higher strain-rates and more complex strain-paths were predicted in EHDF compared to EHFF due to dynamic sheet/die interaction. Good correlation between the experimental and numerical results demonstrated the ability of numerical models to accurately predict the history of the deformation profile in both EHDF and EHFF conditions.

  17. Experimental phase densities and interfacial tensions for a CO[sub 2]/synthetic-oil and a CO[sub 2]/reservoir-oil system

    SciTech Connect

    Gasem, K.A.M.; Dickson, K.B.; Shaver, R.D.; Robinson, R.L. Jr. )

    1993-08-01

    Experimental data are presented for equilibrium vapor and liquid densities and interfacial tensions (IFT's) for two multi-component mixtures. Data are presented at 120 and 150 F for a CO[sub 2]/synthetic-oil (containing the n-paraffins, methane to tetradecane) and at 130 F for a CO[sub 2]/recombined-reservoir-oil system. In both systems, measurements include the near-critical region, where IFT's become very low. These data should be useful in developing and testing models to predict phase behavior and IFT's for CO[sub 2] EOR operations.

  18. Experimental investigation of modulation characteristic of liquid-crystal phase modulator

    NASA Astrophysics Data System (ADS)

    Antonov, Yuri G.; Grigoriev, Slava V.; Moskaletz, Dmitry O.; Tokarev, Dmitry S.

    2004-02-01

    In this paper a liquid-crystal phase modulator (LCPM) is investigated, the volt-phase chracteristics being important parameter of this modulator. This LCPM is the most impotent element in acousto-optic scheme of quasi-matched filter, which allows controlling of impulse response. Method of measurement of volt-phase characteristic of LCFM is described. Experimental results that were obtained are considered.

  19. Experimental study on exciting force by two-phase cross flow

    SciTech Connect

    Nakamura, T.; Fujita, K.; Shiraki, K.; Kanazawa, H.; Sakata, K.

    1982-01-01

    Buffeting forces acting on tube arrays and induced by air-water two-phase cross flow, in the range of bubble flow and slug flow (or froth flow), are experimentally examined. Experimental results are treated by statistical modal analysis for use in design calculation. Based on these results, a hypothesis, especially applicable in the region of slug flow, is proposed to explain the experimental results. 9 refs.

  20. Experimental Study of the Irrational Phase Synchronization of Coupled Nonidentical Mechanical Metronomes

    PubMed Central

    Song, Zhiwen; Wu, Ye; Liu, Weiqing; Xiao, Jinghua

    2015-01-01

    It has recently been observed in numerical simulations that the phases of two coupled nonlinear oscillators can become locked into an irrational ratio, exhibiting the phenomenon of irrational phase synchronization (IPS) [Phys. Rev. E 69, 056228 (2004)]. Here, using two coupled nonidentical periodic mechanical metronomes, we revisit this interesting phenomenon through experimental studies. It is demonstrated that under suitable couplings, the phases of the metronomes indeed can become locked into irrational ratios. Numerical simulations confirm the experimental observations and also reveal that in the IPS state, the system dynamics are chaotic. Our studies provide a solid step toward further studies of IPS. PMID:25786222

  1. 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…

  2. Adsorptive potential of cationic Basic Yellow 2 (BY2) dye onto natural untreated clay (NUC) from aqueous phase: Mass transfer analysis, kinetic and equilibrium profile

    NASA Astrophysics Data System (ADS)

    Öztürk, A.; Malkoc, E.

    2014-04-01

    In this work, natural untreated clay (NUC) was studied for the removal of Basic Yellow 2 (BY2) from aqueous solution in batch system. The effects of initial BY2 concentration, contact time, solution temperature and solution pH on BY2 adsorption were investigated. Nitrogen sorption measurements were employed to investigate the variation in surface and pore properties after dye adsorption. The adsorbent was characterized by means of FTIR, PSD, TEM, XRD and BET analysis. The equilibrium adsorption data were analyzed by Langmuir, Freundlich, Temkin and Scatchard isotherm models. The maximum monolayer adsorption capacity was found to be 833.33 mg/g at 25 °C (at room temperature). The pseudo-second-order kinetic model provided the best fit to the experimental datas compared with pseudo-first-order kinetic adsorption models. To explain mass transfer mechanism of BY2 adsorption, obtained experimental datas were applied Weber and Morris model, Body and Frusawa and Smith models. The results show that the adsorption process is controlled by film diffusion. The thermodynamic parameters such as, Gibbs free energy changes (ΔG°), standard enthalpy change (ΔH°) and standard entropy change (ΔS°) were determined. Adsorption of BY2 on NUC is exothermic and spontaneous in nature. The calculated activation energy of adsorption was found to be 5.24 kJ/mol for BY2. This value indicates that the adsorption process is a physisorption.

  3. Trans-Pacific HDR Satellite Communications Experiment Phase-2 Project Plan and Experimental Network

    NASA Technical Reports Server (NTRS)

    Hsu, Eddie; Kadowaki, Naoto; Yoshimura, Naoko; Takahashi, Takashi; Yoshikawa, Makoto; Bergman, Larry; Bhasin, Kul

    2000-01-01

    The trans-Pacific high data rate (TP-HDR) satellite communications experiment was proposed at the Japan-U.S. Cooperation in Space (JUCS) Program Workshop held in Hawaii in 1993 and remote high definition video post-production was demonstrated as the first phase trial. ATM-based 45 Mbps trans-Pacific link was established in the first phase, and the following experiments with 155 Mbps was planned as the phase 2. This paper describes the experimental network configuration and project plan of TP-HDR experiment phase 2. Additional information is provided in the original.

  4. Analysis of Nontypeable Haemophilus influenzae Phase-Variable Genes During Experimental Human Nasopharyngeal Colonization

    PubMed Central

    Poole, Jessica; Foster, Eric; Chaloner, Kathryn; Hunt, Jason; Jennings, Michael P.; Bair, Thomas; Knudtson, Kevin; Christensen, Erik; Munson, Robert S.; Winokur, Patricia L.; Apicella, Michael A.

    2013-01-01

    Background. Studies of nontypeable Haemophilus influenzae (NTHi) have demonstrated that a number of genes associated with infectivity have long repeat regions associated with phase variation in expression of the respective gene. The purpose of this study was to determine the genes that underwent phase variation during a 6-day period of experimental human nasopharyngeal colonization. Methods. Strain NTHi 2019StrR1 was used to colonize the nasopharynx of human subjects in a study of experimental colonization. Thirteen phase-variable genes were analyzed in NTHi 2019StrR1. Samples of NTHi 2019StrR1 were cultured from subjects during the 6-day colonization period. We used capillary electrophoresis and Roche 454 pyrosequencing to determine the number of repeats in each gene from each sample. Results. A significant number of samples switched licA and igaB from phase off in the inoculated strain to phase on during the 4-day period of observation. lex2A also showed variability as compared to baseline, but the differences were not significant. The remaining genes showed no evidence of phase variation. Conclusions. Our studies suggest that the phase-on genotypes of licA and igaB are important for early human nasopharynx colonization. lex2A showed a trend from phase off to phase on, suggesting a potentially important role in the colonization process. PMID:23715658

  5. Timing and conditions of high-pressure metamorphism in the western Grenville Province: Constraints from accessory mineral composition and phase equilibrium modeling

    NASA Astrophysics Data System (ADS)

    Marsh, Jeffrey H.; Culshaw, Nicholas G.

    2014-07-01

    Previous geochronological analyses of high pressure (HP) metamorphic rocks in the western Grenville Province, Ontario, Canada have yielded precise U-Pb zircon ages; however, uncertainty has remained as to whether these ages represent the timing of HP metamorphism or the granulite/amphibolite facies overprint accompanying exhumation to a hot middle orogenic crust. Detailed study of these HP rocks, involving garnet, rutile, and zircon trace element analysis, phase equilibrium modeling, and zircon U-Pb geochronology, has yielded much improved constraints on the timing and conditions of HP metamorphism. Zircon from five of the six HP samples yield anchored discordia upper intercept and 207Pb/206Pb weighted average ages between 1097 and 1085 Ma, and typically have trace element compositions consistent with growth in a garnet-rich, plagioclase-poor eclogite-type assemblage (i.e. no negative Eu anomaly and flat HREE trends). Titanium-in-zircon and Zr-in-rutile thermometry indicates that the range of zircon crystallization temperatures for most samples (643-767 °C) is close to that of rutile inclusions in garnet (668-753 °C) and matrix rutile (690-772 °C). Phase relations in a pseudosection calculated for the sample that best preserves the HP assemblage indicate that: (1) the stability field for the inclusions observed in garnet and kyanite is between 11.5 < P < 14 kbar and 600 < T < 700 °C, and (2) zircon and rutile crystallization temperatures intersect the inferred HP assemblage field (Grt + Cpx + Ky + Rt + Hbl + Qtz) and garnet and kyanite modal isopleths at P > ~ 15 kbar, indicating that the ca. 1090 Ma zircon ages date metamorphism at eclogite facies conditions. Thus, the deep burial of mafic lower crust that resulted in HP metamorphism in the western CGB occurred just prior to the main "Ottawan" phase of continental collision in the western Grenville Province (ca. 1080-1040 Ma).

  6. Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins.

    PubMed

    Hemmen, Andrea; Gross, Joachim

    2015-09-01

    A new transferable force field parametrization for n-alkanes and n-olefins is proposed in this work. A united-atom approach is taken, where hydrogen atoms are lumped with neighboring atoms to single interaction sites. A comprehensive study is conducted for alkanes, optimizing van der Waals force field parameters in 6 dimensions. A Mie n-6 potential is considered for the van der Waals interaction, where for n-alkanes we simultaneously optimize the energy parameters ϵCH3 and ϵCH2 as well as the size parameters σCH3 and σCH2 of the CH3(sp(3)) and CH2(sp(3)) groups. Further, the repulsive exponent n of the Mie n-6 potential is varied. Moreover, we investigate the bond length toward the terminal CH3 group as a degree of freedom. According to the AUA (anisotropic united-atom) force field, the bond length between the terminal CH3 group and the neighboring interaction site should be increased by Δl compared with the carbon-carbon distance in order to better account for the hydrogen atoms. The parameter Δl is considered as a degree of freedom. The intramolecular force field parametrization is taken from existing force fields. A single objective function for the optimization is defined as squared relative deviations in vapor pressure and in liquid density of propane, n-butane, n-hexane, and n-octane. A similar study is also done for olefins, where the objective function includes 1-butene, 1-hexene, 1-octene, cis-2-pentene, and trans-2-pentene. Molecular simulations are performed in the grand canonical ensemble with transition-matrix sampling where the phase equilibrium properties are obtained with the histogram reweighting technique. The 6-dimensional optimization of strongly correlated parameters is possible, because the analytic PC-SAFT equation of state is used to locally correlate simulation results. The procedure is iterative but leads to very efficient convergence. An implementation is proposed, where the converged result is not affected (disturbed) by the

  7. 3.6 AND 4.5 {mu}m PHASE CURVES AND EVIDENCE FOR NON-EQUILIBRIUM CHEMISTRY IN THE ATMOSPHERE OF EXTRASOLAR PLANET HD 189733b

    SciTech Connect

    Knutson, Heather A.; Lewis, Nikole; Showman, Adam P.; Fortney, Jonathan J.; Laughlin, Gregory; Burrows, Adam; Cowan, Nicolas B.; Agol, Eric; Aigrain, Suzanne; Charbonneau, David; Desert, Jean-Michel; Deming, Drake; Henry, Gregory W.; Langton, Jonathan

    2012-07-20

    We present new, full-orbit observations of the infrared phase variations of the canonical hot Jupiter HD 189733b obtained in the 3.6 and 4.5 {mu}m bands using the Spitzer Space Telescope. When combined with previous phase curve observations at 8.0 and 24 {mu}m, these data allow us to characterize the exoplanet's emission spectrum as a function of planetary longitude and to search for local variations in its vertical thermal profile and atmospheric composition. We utilize an improved method for removing the effects of intrapixel sensitivity variations and robustly extracting phase curve signals from these data, and we calculate our best-fit parameters and uncertainties using a wavelet-based Markov Chain Monte Carlo analysis that accounts for the presence of time-correlated noise in our data. We measure a phase curve amplitude of 0.1242% {+-} 0.0061% in the 3.6 {mu}m band and 0.0982% {+-} 0.0089% in the 4.5 {mu}m band, corresponding to brightness temperature contrasts of 503 {+-} 21 K and 264 {+-} 24 K, respectively. We find that the times of minimum and maximum flux occur several hours earlier than predicted for an atmosphere in radiative equilibrium, consistent with the eastward advection of gas by an equatorial super-rotating jet. The locations of the flux minima in our new data differ from our previous observations at 8 {mu}m, and we present new evidence indicating that the flux minimum observed in the 8 {mu}m is likely caused by an overshooting effect in the 8 {mu}m array. We obtain improved estimates for HD 189733b's dayside planet-star flux ratio of 0.1466% {+-} 0.0040% in the 3.6 {mu}m band and 0.1787% {+-} 0.0038% in the 4.5 {mu}m band, corresponding to brightness temperatures of 1328 {+-} 11 K and 1192 {+-} 9 K, respectively; these are the most accurate secondary eclipse depths obtained to date for an extrasolar planet. We compare our new dayside and nightside spectra for HD 189733b to the predictions of one-dimensional radiative transfer models from

  8. 3.6 and 4.5 μm Phase Curves and Evidence for Non-equilibrium Chemistry in the Atmosphere of Extrasolar Planet HD 189733b

    NASA Astrophysics Data System (ADS)

    Knutson, Heather A.; Lewis, Nikole; Fortney, Jonathan J.; Burrows, Adam; Showman, Adam P.; Cowan, Nicolas B.; Agol, Eric; Aigrain, Suzanne; Charbonneau, David; Deming, Drake; Désert, Jean-Michel; Henry, Gregory W.; Langton, Jonathan; Laughlin, Gregory

    2012-07-01

    We present new, full-orbit observations of the infrared phase variations of the canonical hot Jupiter HD 189733b obtained in the 3.6 and 4.5 μm bands using the Spitzer Space Telescope. When combined with previous phase curve observations at 8.0 and 24 μm, these data allow us to characterize the exoplanet's emission spectrum as a function of planetary longitude and to search for local variations in its vertical thermal profile and atmospheric composition. We utilize an improved method for removing the effects of intrapixel sensitivity variations and robustly extracting phase curve signals from these data, and we calculate our best-fit parameters and uncertainties using a wavelet-based Markov Chain Monte Carlo analysis that accounts for the presence of time-correlated noise in our data. We measure a phase curve amplitude of 0.1242% ± 0.0061% in the 3.6 μm band and 0.0982% ± 0.0089% in the 4.5 μm band, corresponding to brightness temperature contrasts of 503 ± 21 K and 264 ± 24 K, respectively. We find that the times of minimum and maximum flux occur several hours earlier than predicted for an atmosphere in radiative equilibrium, consistent with the eastward advection of gas by an equatorial super-rotating jet. The locations of the flux minima in our new data differ from our previous observations at 8 μm, and we present new evidence indicating that the flux minimum observed in the 8 μm is likely caused by an overshooting effect in the 8 μm array. We obtain improved estimates for HD 189733b's dayside planet-star flux ratio of 0.1466% ± 0.0040% in the 3.6 μm band and 0.1787% ± 0.0038% in the 4.5 μm band, corresponding to brightness temperatures of 1328 ± 11 K and 1192 ± 9 K, respectively; these are the most accurate secondary eclipse depths obtained to date for an extrasolar planet. We compare our new dayside and nightside spectra for HD 189733b to the predictions of one-dimensional radiative transfer models from Burrows et al. and conclude that fits to

  9. Topological Quantum Phase Transition in Synthetic Non-Abelian Gauge Potential: Gauge Invariance and Experimental Detections

    PubMed Central

    Sun, Fadi; Yu, Xiao-Lu; Ye, Jinwu; Fan, Heng; Liu, Wu-Ming

    2013-01-01

    The method of synthetic gauge potentials opens up a new avenue for our understanding and discovering novel quantum states of matter. We investigate the topological quantum phase transition of Fermi gases trapped in a honeycomb lattice in the presence of a synthetic non-Abelian gauge potential. We develop a systematic fermionic effective field theory to describe a topological quantum phase transition tuned by the non-Abelian gauge potential and explore its various important experimental consequences. Numerical calculations on lattice scales are performed to compare with the results achieved by the fermionic effective field theory. Several possible experimental detection methods of topological quantum phase transition are proposed. In contrast to condensed matter experiments where only gauge invariant quantities can be measured, both gauge invariant and non-gauge invariant quantities can be measured by experimentally generating various non-Abelian gauges corresponding to the same set of Wilson loops. PMID:23846153

  10. Importance of the gas phase role to the prediction of energetic material behavior: An experimental study

    SciTech Connect

    Ali, A.N.; Son, S.F.; Asay, B.W.; Sander, R.K.

    2005-03-15

    Various thermal (radiative, conductive, and convective) initiation experiments are performed to demonstrate the importance of the gas phase role in combustion modeling of energetic materials (EM). A previously published condensed phase model that includes a predicted critical irradiance above which ignition is not possible is compared to experimental laser ignition results for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 2,4,6-trinitrotoluene (TNT). Experimental results conflict with the predicted critical irradiance concept. The failure of the model is believed to result from a misconception about the role of the gas phase in the ignition process of energetic materials. The model assumes that ignition occurs at the surface and that evolution of gases inhibits ignition. High speed video of laser ignition, oven cook-off and hot wire ignition experiments captures the ignition of HMX and TNT in the gas phase. A laser ignition gap test is performed to further evaluate the effect of gas phase laser absorption and gas phase disruption on the ignition process. Results indicate that gas phase absorption of the laser energy is probably not the primary factor governing the gas phase ignition observations. It is discovered that a critical gap between an HMX pellet and a salt window of 6 mm{+-}0.4 mm exists below which ignition by CO{sub 2} laser is not possible at the tested irradiances of 29 W/cm{sup 2} and 38 W/cm{sup 2} for HMX ignition. These observations demonstrate that a significant disruption of the gas phase, in certain scenarios, will inhibit ignition, independent of any condensed phase processes. These results underscore the importance of gas phase processes and illustrate that conditions can exist where simple condensed phase models are inadequate to accurately predict the behavior of energetic materials.

  11. Experimental study of an X-band phase-locked relativistic backward wave oscillator

    SciTech Connect

    Wu, Y.; Li, Z. H.; Xu, Z.

    2015-11-15

    To achieve high power microwave combined with high frequency band, an X-band phase-locked relativistic backward wave oscillator (RBWO) is proposed and investigated theoretically and experimentally using a modulated electron beam. In the device, an overmoded input cavity and a buncher cavity are employed to premodulate the electron beam. Particle-in-cell simulation shows that an input power of 90 kW is sufficient to lock the frequency and phase of 1.5 GW output microwave with the locking bandwidth of 60 MHz. Moreover, phase and frequency locking of an RBWO has been accomplished experimentally with an output power of 1.5 GW. The fluctuation of the relative phase difference between output microwave and input RF signal is less than ±20° with the locking duration of about 50 ns. The input RF power required to lock the oscillator is only 90 kW.

  12. Experimental phasing for structure determination using membrane-protein crystals grown by the lipid cubic phase method

    SciTech Connect

    Li, Dianfan; Pye, Valerie E.; Caffrey, Martin

    2015-01-01

    Very little information is available in the literature concerning the experimental heavy-atom phasing of membrane-protein structures where the crystals have been grown using the lipid cubic phase (in meso) method. In this paper, pre-labelling, co-crystallization, soaking, site-specific mercury binding to genetically engineered single-cysteine mutants and selenomethionine labelling as applied to an integral membrane kinase crystallized in meso are described. An assay to assess cysteine accessibility for mercury labelling of membrane proteins is introduced. Despite the marked increase in the number of membrane-protein structures solved using crystals grown by the lipid cubic phase or in meso method, only ten have been determined by SAD/MAD. This is likely to be a consequence of the technical difficulties associated with handling proteins and crystals in the sticky and viscous hosting mesophase that is usually incubated in glass sandwich plates for the purposes of crystallization. Here, a four-year campaign aimed at phasing the in meso structure of the integral membrane diacylglycerol kinase (DgkA) from Escherichia coli is reported. Heavy-atom labelling of this small hydrophobic enzyme was attempted by pre-labelling, co-crystallization, soaking, site-specific mercury binding to genetically engineered single-cysteine mutants and selenomethionine incorporation. Strategies and techniques for special handling are reported, as well as the typical results and the lessons learned for each of these approaches. In addition, an assay to assess the accessibility of cysteine residues in membrane proteins for mercury labelling is introduced. The various techniques and strategies described will provide a valuable reference for future experimental phasing of membrane proteins where crystals are grown by the lipid cubic phase method.

  13. 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.

  14. The ruthenium-yttrium system: An experimental calorimetric study with a phase diagram optimization

    SciTech Connect

    Selhaoui, N.; Bouirden, L.; Charles, J.; Gachon, J.C.; Kleppa, O.J.

    1998-07-01

    After an experimental determination of the standard enthalpies of formation of Ru{sub 0.67}Y{sub 0.33} and Ru{sub 0.286}Y{sub 0.714}, the Ru-Y system was numerically assessed with help of NANCYUN software to check the consistency between the experimental results and the phase diagram proposed in the literature.

  15. Experimental and molecular modeling study of the three-phase behavior of (n-decane + carbon dioxide + water) at reservoir conditions.

    PubMed

    Forte, Esther; Galindo, Amparo; Trusler, J P Martin

    2011-12-15

    Knowledge of the phase behavior of mixtures of oil with carbon dioxide and water is essential for reservoir engineering, especially in the processes of enhanced oil recovery and geological storage of carbon dioxide. However, for a comprehensive understanding, the study of simpler systems needs to be completed. In this work the system (n-decane + carbon dioxide + water) was studied as a model (oil + carbon dioxide + water) mixture. To accomplish our aim, a new analytical apparatus to measure phase equilibria at high pressure was designed with maximum operating temperature and pressure of 423 K and 45 MPa, respectively. The equipment relies on recirculation of two coexisting phases using a two-channel magnetically operated micropump designed during this work, with sampling and online compositional analysis by gas chromatography. The apparatus has been validated by comparison with published isothermal vapor-liquid equilibrium data for the binary system (n-decane + carbon dioxide). New experimental data have been measured for the system (n-decane + carbon dioxide + water) under conditions of three-phase equilibria. Data for the three coexisting phases have been obtained on five isotherms at temperatures from 323 to 413 K and at pressures up to the point at which two of the phases become critical. The experimental work is complemented here with a theoretical effort in which we developed models for these molecules within the framework of the statistical associating fluid theory for potentials of variable range (SAFT-VR). The phase behavior of the three binary subsystems was calculated using this theory, and where applicable, a modification of the Hudson and McCoubrey combining rules was used to treat the systems predictively. The experimental data obtained for the ternary mixture are compared to the predictions of the theory. Furthermore, a detailed analysis of the ternary mixture is carried out based on comparison with available data for the constituent binary

  16. Experimental and molecular modeling study of the three-phase behavior of (n-decane + carbon dioxide + water) at reservoir conditions.

    PubMed

    Forte, Esther; Galindo, Amparo; Trusler, J P Martin

    2011-12-15

    Knowledge of the phase behavior of mixtures of oil with carbon dioxide and water is essential for reservoir engineering, especially in the processes of enhanced oil recovery and geological storage of carbon dioxide. However, for a comprehensive understanding, the study of simpler systems needs to be completed. In this work the system (n-decane + carbon dioxide + water) was studied as a model (oil + carbon dioxide + water) mixture. To accomplish our aim, a new analytical apparatus to measure phase equilibria at high pressure was designed with maximum operating temperature and pressure of 423 K and 45 MPa, respectively. The equipment relies on recirculation of two coexisting phases using a two-channel magnetically operated micropump designed during this work, with sampling and online compositional analysis by gas chromatography. The apparatus has been validated by comparison with published isothermal vapor-liquid equilibrium data for the binary system (n-decane + carbon dioxide). New experimental data have been measured for the system (n-decane + carbon dioxide + water) under conditions of three-phase equilibria. Data for the three coexisting phases have been obtained on five isotherms at temperatures from 323 to 413 K and at pressures up to the point at which two of the phases become critical. The experimental work is complemented here with a theoretical effort in which we developed models for these molecules within the framework of the statistical associating fluid theory for potentials of variable range (SAFT-VR). The phase behavior of the three binary subsystems was calculated using this theory, and where applicable, a modification of the Hudson and McCoubrey combining rules was used to treat the systems predictively. The experimental data obtained for the ternary mixture are compared to the predictions of the theory. Furthermore, a detailed analysis of the ternary mixture is carried out based on comparison with available data for the constituent binary

  17. Theoretical and Experimental Estimations of Volumetric Inductive Phase Shift in Breast Cancer Tissue

    NASA Astrophysics Data System (ADS)

    González, C. A.; Lozano, L. M.; Uscanga, M. C.; Silva, J. G.; Polo, S. M.

    2013-04-01

    Impedance measurements based on magnetic induction for breast cancer detection has been proposed in some studies. This study evaluates theoretical and experimentally the use of a non-invasive technique based on magnetic induction for detection of patho-physiological conditions in breast cancer tissue associated to its volumetric electrical conductivity changes through inductive phase shift measurements. An induction coils-breast 3D pixel model was designed and tested. The model involves two circular coils coaxially centered and a human breast volume centrally placed with respect to the coils. A time-harmonic numerical simulation study addressed the effects of frequency-dependent electrical properties of tumoral tissue on the volumetric inductive phase shift of the breast model measured with the circular coils as inductor and sensor elements. Experimentally; five female volunteer patients with infiltrating ductal carcinoma previously diagnosed by the radiology and oncology departments of the Specialty Clinic for Women of the Mexican Army were measured by an experimental inductive spectrometer and the use of an ergonomic inductor-sensor coil designed to estimate the volumetric inductive phase shift in human breast tissue. Theoretical and experimental inductive phase shift estimations were developed at four frequencies: 0.01, 0.1, 1 and 10 MHz. The theoretical estimations were qualitatively in agreement with the experimental findings. Important increments in volumetric inductive phase shift measurements were evident at 0.01MHz in theoretical and experimental observations. The results suggest that the tested technique has the potential to detect pathological conditions in breast tissue associated to cancer by non-invasive monitoring. Further complementary studies are warranted to confirm the observations.

  18. Experimental observation of excess noise in a detuned phase-modulation harmonic mode-locking laser

    SciTech Connect

    Yang Shiquan; Bao Xiaoyi

    2006-09-15

    The intracavity phase-modulated laser can work in two distinct stages: 1) phase mode-locking when the applied modulation frequency is equal to the cavity's fundamental frequency or one of its harmonics, and 2) the FM laser oscillation at a moderate detuned modulation frequency. In this paper, we experimentally studied the noise buildup process in the transition from FM laser oscillation to phase mode-locking in a phase-modulated laser. We found that the relaxation oscillation frequency varies with the modulation frequency detuning and the relaxation oscillation will occur twice in the transition region. Between these two relaxation oscillations, the supermode noise can be significantly enhanced, which is evidence of excess noise in laser systems. All of these results can be explained by the theory of Floquet modes in a phase-modulated laser cavity.

  19. 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.

  20. Experimental investigation of turbulence modulation in particle-laden coaxial jets by Phase Doppler Anemometry

    SciTech Connect

    Mergheni, M.A. |; Sautet, J.C.; Godard, G.; Ben Ticha, H.; Ben Nasrallah, S.

    2009-03-15

    The effect of solid particles on the flow characteristics of axisymmetric turbulent coaxial jets for two flow conditions was studied. Simultaneous measurements of size and velocity distributions of continuous and dispersed phases in a two-phase flow are presented using a Phase Doppler Anemometry (PDA) technique. Spherical glass particles with a particle diameter range from 102 to 212 {mu}m were used in this two-phase flow, the experimental results indicate a significant influence of the solid particles and the Re on the flow characteristics. The data show that the gas phase has lower mean velocity in the near-injector region and a higher mean velocity at the developed region. Near the injector at low Reynolds number (Re = 2839) the presence of the particles dampens the gas-phase turbulence, while at higher Reynolds number (Re = 11 893) the gas-phase turbulence and the velocity fluctuation of particle-laden jets are increased. The particle velocity at higher Reynolds number (Re = 11 893) and is lower at lower Reynolds number (Re = 2839). The slip velocity between particles and gas phase existed over the flow domain was examined. More importantly, the present experiment results suggest that, consideration of the gas characteristic length scales is insufficient to predict gas-phase turbulence modulation in gas-particle flows. (author)

  1. Experimental Studies of the Phase Diagram Leucite - Nepheline - Diopside under 4.0GPa and High Temperatures

    NASA Astrophysics Data System (ADS)

    Conceicao, R. V.; Wilbert de Souza, M. R.; Cedeno, D. G.; Schmitz Quinteiro, R. V.

    2015-12-01

    One of the most important heat sources for the Earth's interior is the radioactive decay of radiogenic elements, mainly 235U, 238U, 232Th and 40K radionuclides. However, our planet emits much more heat than that expected for the energy produced by the calculated concentration of these elements in the Earth's Mantle, even if we consider solar radiation and planetary accretion energy too. Such data suggest that the concentration of all these elements, or some of them, is underestimated and several authors suggest that some of these elements could be enriched even in the Earth's core, despite their lithophyle characteristics. In this study, we focus on the potassium behavior, concentration in the mantle and we aim to find stable mineral phases under high pressure and temperature, able to keep potassium (and by consequence its radioactive 40K isotope) and water in their structure in the mantle conditions. In such way, we will be able to better understand the role of potassium in the mantle as a heat source to the Earth's interior. We conducted experimental runs in which synthetic vitreous samples, stoichiometrically equivalent to different concentrations of leucite, nepheline and diopside, are processed in a 1000 tonf hydraulic press, under 4.0 GPa (equivalent to 120 km Earth deep) and temperatures up to 1400 °C. As run products, we obtained euhedral minerals in equilibrium with a liquid (melt), simulating a potassium enriched mantle environment. The samples are analyzed by XRD, SEM-EDS and EPMA techniques, and the produced data is used to construct the "Leucite-Nepheline-Diopside under 4.0GPa and dry conditions" ternary phase diagram. Preliminary semiquantitative data (EDS), plotted in the diagram, show that clinopyroxene keeps up to 2wt% of K2O in its structure in absence of potassic phases and in the presence of nepheline. The amount of K2O decreases to 0,1wt% if kalsilite is present, which is the potassic stable phase in the experiment conditions. Compared to

  2. Experimental Demonstration of Phase Modulation and Motion Sensing Using Graphene-Integrated Metasurfaces.

    PubMed

    Dabidian, Nima; Dutta-Gupta, Shourya; Kholmanov, Iskandar; Lai, Kueifu; Lu, Feng; Lee, Jongwon; Jin, Mingzhou; Trendafilov, Simeon; Khanikaev, Alexander; Fallahazad, Babak; Tutuc, Emanuel; Belkin, Mikhail A; Shvets, Gennady

    2016-06-01

    Strong interaction of graphene with light accounts for one of its most remarkable properties: the ability to absorb 2.3% of the incident light's energy within a single atomic layer. Free carrier injection via field-effect gating can dramatically vary the optical properties of graphene, thereby enabling fast graphene-based modulators of the light intensity. However, the very thinness of graphene makes it difficult to modulate the other fundamental property of the light wave: its optical phase. Here we demonstrate that considerable phase control can be achieved by integrating a single-layer graphene (SLG) with a resonant plasmonic metasurface that contains nanoscale gaps. By concentrating the light intensity inside of the nanogaps, the metasurface dramatically increases the coupling of light to the SLG and enables control of the phase of the reflected mid-infrared light by as much as 55° via field-effect gating. We experimentally demonstrate graphene-based phase modulators that maintain the amplitude of the reflected light essentially constant over most of the phase tuning range. Rapid nonmechanical phase modulation enables a new experimental technique, graphene-based laser interferometry, which we use to demonstrate motion detection with nanoscale precision. We also demonstrate that by the judicious choice of a strongly anisotropic metasurface the graphene-controlled phase shift of light can be rendered polarization-dependent. Using the experimentally measured phases for the two orthogonal polarizations, we demonstrate that the polarization state of the reflected light can be by modulated by carrier injection into the SLG. These results pave the way for novel high-speed graphene-based optical devices and sensors such as polarimeters, ellipsometers, and frequency modulators. PMID:27152557

  3. Experimental Manpower Laboratory for Corrections: Final Interim Report for Phase IV (March 1973 - February 1974).

    ERIC Educational Resources Information Center

    Rehabilitation Research Foundation, Montgomery, AL.

    Reports are presented on three phase four projects being carried out by the Experimental Manpower Laboratory for Corrections (EMLC) using a behavioral approach to the problems of the offender. The Mount Meigs Project is concerned with a behavioral management program, using a token economy, in the academic education division of the Alabama…

  4. 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.

  5. A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error.

    PubMed

    Read, Randy J; McCoy, Airlie J

    2016-03-01

    The crystallographic diffraction experiment measures Bragg intensities; crystallographic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978), Acta Cryst. A35, 517-525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank. PMID:26960124

  6. A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error

    PubMed Central

    Read, Randy J.; McCoy, Airlie J.

    2016-01-01

    The crystallographic diffraction experiment measures Bragg intensities; crystallo­graphic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978 ▸), Acta Cryst. A35, 517–525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank. PMID:26960124

  7. Experimental phase determination of the structure factor from Kossel line profile

    PubMed Central

    Faigel, G.; Bortel, G.; Tegze, M.

    2016-01-01

    Kossel lines are formed when radiation from point x-ray sources inside a single crystal are diffracted by the crystal itself. In principle, Kossel line patterns contain full information on the crystalline structure: phase and magnitude of the structure factors. The phase is coded into the profile of the lines. Although this was known for a long time, experimental realization has not been presented. In this work we demonstrate experimentally that phases can be directly determined from the profile of the Kossel lines. These measurements are interesting not only theoretically, but they would facilitate structure solution of samples within extreme conditions, such as high pressure, high and low temperatures, high magnetic fields and extremely short times. The parallel measurement of many diffraction lines on a stationary sample will allow a more efficient use of the new generation of x-ray sources the X-ray free electron lasers (XFELs). PMID:26965321

  8. Experimental evidence for the role of accessory phases in magma genesis

    NASA Astrophysics Data System (ADS)

    Green, T. H.

    1981-07-01

    Recent experimental studies have established petrogenetic models based on melting processes involving major phases. The possible residual character of trace-element-enriched accessory phases is not considered for temperatures well above the solidus in these models. In contrast, geochemists, applying trace element data to independently test the experimentally-based models, have concluded that residual (or fractionating) accessory phases may have an essential role in controlling the trace element (especially REE) distributions in magmas. Some recent experimental work provides data on the stability of potentially significant accessories such as sphene, rutile, apatite, zoisite and mica in basaltic compositions at elevated P and T. Sphene is stable to 1000°C with 60% melting of a hydrous tholeiite at 15 kbar. At higher pressure, rutile is the only Ti-rich accessory phase, and is present to at least 1000°C and high degrees of melting. Published REE data on sphene and rutile suggest that these phases may be important in controlling REE distribution in some magmas. For example, island are high-Mg, low-Ca-Ti tholeiites with low REE abundances and U-shaped patterns (Hickey and Frey, 1979) may reflect the role of sphene. In addition to rutile, similar close-packed Ti-rich accessory phases such as priderite, perovskite, crichtonite and loveringite may occur in mantle-derived magmas. These phases readily accommodate the REE but their possible role needs experimental confirmation. Apatite is recorded in hawaiite (1.16% P 2O s) with 2% H 2O added at 5-6 kbar and 1050°C within 30°C of the liquidus, but at present no other experimental data are available on its high P, T stability, although thermodynamic calculations indicate that F may increase its stability markedly. Apatite is well known in high-pressure inclusions and as a phenocryst phase in rocks of the alkaline and calc-alkaline series. Ilmenite is known as a near-liquidus phase in some mafic magmas at ˜5-10 kbar, but

  9. Modelling non-equilibrium secondary organic aerosol formation and evaporation with the aerosol dynamics, gas- and particle-phase chemistry kinetic multi-layer model ADCHAM

    NASA Astrophysics Data System (ADS)

    Roldin, P.; Eriksson, A. C.; Nordin, E. Z.; Hermansson, E.; Mogensen, D.; Rusanen, A.; Boy, M.; Swietlicki, E.; Svenningsson, B.; Zelenyuk, A.; Pagels, J.

    2014-01-01

    We have developed the novel Aerosol Dynamics, gas- and particle-phase chemistry model for laboratory CHAMber studies (ADCHAM). The model combines the detailed gas phase Master Chemical Mechanism version 3.2, an aerosol dynamics and particle phase chemistry module (which considers acid catalysed oligomerization, heterogeneous oxidation reactions in the particle phase and non-ideal interactions between organic compounds, water and inorganic ions) and a kinetic multilayer module for diffusion limited transport of compounds between the gas phase, particle surface and particle bulk phase. In this article we describe and use ADCHAM to study: (1) the mass transfer limited uptake of ammonia (NH3) and formation of organic salts between ammonium (NH4+) and carboxylic acids (RCOOH), (2) the slow and almost particle size independent evaporation of α-pinene secondary organic aerosol (SOA) particles, and (3) the influence of chamber wall effects on the observed SOA formation in smog chambers. ADCHAM is able to capture the observed α-pinene SOA mass increase in the presence of NH3(g). Organic salts of ammonium and carboxylic acids predominantly form during the early stage of SOA formation. These salts contribute substantially to the initial growth of the homogeneously nucleated particles. The model simulations of evaporating α-pinene SOA particles support the recent experimental findings that these particles have a semi-solid tar like amorphous phase state. ADCHAM is able to reproduce the main features of the observed slow evaporation rates if low-volatility and viscous oligomerized SOA material accumulates in the particle surface layer upon evaporation. The evaporation rate is mainly governed by the reversible decomposition of oligomers back to monomers. Finally, we demonstrate that the mass transfer limited uptake of condensable organic compounds onto wall deposited particles or directly onto the Teflon chamber walls of smog chambers can have profound influence on the

  10. Experimental phasing for structure determination using membrane-protein crystals grown by the lipid cubic phase method.

    PubMed

    Li, Dianfan; Pye, Valerie E; Caffrey, Martin

    2015-01-01

    Despite the marked increase in the number of membrane-protein structures solved using crystals grown by the lipid cubic phase or in meso method, only ten have been determined by SAD/MAD. This is likely to be a consequence of the technical difficulties associated with handling proteins and crystals in the sticky and viscous hosting mesophase that is usually incubated in glass sandwich plates for the purposes of crystallization. Here, a four-year campaign aimed at phasing the in meso structure of the integral membrane diacylglycerol kinase (DgkA) from Escherichia coli is reported. Heavy-atom labelling of this small hydrophobic enzyme was attempted by pre-labelling, co-crystallization, soaking, site-specific mercury binding to genetically engineered single-cysteine mutants and selenomethionine incorporation. Strategies and techniques for special handling are reported, as well as the typical results and the lessons learned for each of these approaches. In addition, an assay to assess the accessibility of cysteine residues in membrane proteins for mercury labelling is introduced. The various techniques and strategies described will provide a valuable reference for future experimental phasing of membrane proteins where crystals are grown by the lipid cubic phase method.

  11. Experimental phasing for structure determination using membrane-protein crystals grown by the lipid cubic phase method

    PubMed Central

    Li, Dianfan; Pye, Valerie E.; Caffrey, Martin

    2015-01-01

    Despite the marked increase in the number of membrane-protein structures solved using crystals grown by the lipid cubic phase or in meso method, only ten have been determined by SAD/MAD. This is likely to be a consequence of the technical difficulties associated with handling proteins and crystals in the sticky and viscous hosting mesophase that is usually incubated in glass sandwich plates for the purposes of crystallization. Here, a four-year campaign aimed at phasing the in meso structure of the integral membrane diacylglycerol kinase (DgkA) from Escherichia coli is reported. Heavy-atom labelling of this small hydrophobic enzyme was attempted by pre-labelling, co-crystallization, soaking, site-specific mercury binding to genetically engineered single-cysteine mutants and selenomethionine incorporation. Strategies and techniques for special handling are reported, as well as the typical results and the lessons learned for each of these approaches. In addition, an assay to assess the accessibility of cysteine residues in membrane proteins for mercury labelling is introduced. The various techniques and strategies described will provide a valuable reference for future experimental phasing of membrane proteins where crystals are grown by the lipid cubic phase method. PMID:25615865

  12. 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.

  13. SH-SV Polarization Anisotropy:Interpretation of Experimentally Measured Love and Rayleigh Wave Phase Velocities

    NASA Astrophysics Data System (ADS)

    Gurung, G.; Schwab, F. A.; Jo, B. G.; Lee, W. D.; Oh, C. W. W.

    2015-12-01

    It is sometimes not possible to find a single isotropic structure whose computed phase velocities fit both the experimental, fundamental-mode Love and Rayleigh wave data, for earth models that are perfectly elastic and are composed of thick, low contrast layers. Usually, velocity anisotropy of the body waves is applied to the earth models to fit the data. A few early studies used thin, high contrast layers in perfectly-elastic isotropic models to obtain approximate fit to the experimental data; here, we improve and expand this successful isotropic modelling by generalizing to realistic, anelastic layers, and by also requiring a fit to the fundamental-mode Love and Rayleigh wave amplitude-attenuation data. We treat the Love and Rayleigh wave data from the central United States, where this Love-Rayleigh "discrepancy" was discovered by McEvilly. Using only the experimental phase-velocity data, with the insertion of a thin, high contrast LVZ in each of the granitic, basaltic-grabbroic, and olivine regions, we find a continuum of isotropic models that give successful fits to the experimental data. Then by adding experimental amplitude-attenuation to the data, we attempt to reduce this huge volume of isotropic solutions: with the three thin LVZs, we successfully restricted the solutions by simultaneously fitting the experimental data for both Love and Rayleigh wave, phase-velocity and amplitude-attenuation dispersions. However, in the solution the body-wave velocities and Q values of these thin layers are improbably low, and these single-layer LVZs can only be considered effective representations; the true, physical situation requires the replacement of any one of these single-layer LVZs by a vertical distribution of N layers, each having the same thickness as the original thin layer. A simple scaling of the single-layer, seismic velocities and Qs then provides completely reasonable values for these parameters in the N-layer representation (which yields the same

  14. 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.

  15. Experimental study on transient behavior of semi-open two-phase thermosyphon.

    PubMed

    Zhu, Hua; Wang, Jian-Xin; Zhang, Qiao-Hui; Tu, Chuan-Jing

    2004-12-01

    An experimental system was set up to measure the temperature, pressure, heat transfer rate and mass flow rate in a semi-open two-phase thermosyphon. The behaviors of a semi-open two-phase thermosyphon during startup, shutdown and lack of water were studied to get complete understanding of its thermal characteristics. The variation of wall temperature, heat-exchange condition and pressure fluctuations of semi-open two-phase thermosyphons showed that the startup of SOTPT needs about 60-70 min; the startup speed of SOTPT is determined by the startup speed of the condensation section; the average pressure in the heat pipe is equal to the environmental pressure usually; the shutdown of SOTPT needs about 30-50 min; a semi-open two-phase thermosyphon has good response to lack of water accident.

  16. 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.

  17. Batch sorption dynamics and equilibrium for the removal of lead ions from aqueous phase using activated carbon developed from coffee residue activated with zinc chloride.

    PubMed

    Boudrahem, F; Aissani-Benissad, F; Aït-Amar, H

    2009-07-01

    Lignocellulosic materials are good precursors for the production of activated carbon. In this work, coffee residue has been used as raw material in the preparation of powder activated carbon by the method of chemical activation with zinc chloride for the sorption of Pb(II) from dilute aqueous solutions. The influence of impregnation ratio (ZnCl2/coffee residue) on the physical and chemical properties of the prepared carbons was studied in order to optimize this parameter. The optimum experimental condition for preparing predominantly microporous activated carbons with high pore surface area (890 m2/g) and micropore volume (0.772 cm3/g) is an impregnation ratio of 100%. The developed activated carbon shows substantial capability to sorb lead(II) ions from aqueous solutions and for relative impregnation ratios of 75 and 100%, the maximum uptake is practically the same. Thus, 75% represents the optimal impregnation ratio. Batch experiments were conducted to study the effects of the main parameters such as contact time, initial concentration of Pb(II), solution pH, ionic strength and temperature. The maximum uptake of lead(II) at 25 degrees C was about 63 mg/g of adsorbent at pH 5.8, initial Pb(II) concentration of 10 mg/L, agitation speed of 200 rpm and ionic strength of 0.005 M. The kinetic data were fitted to the models of pseudo-first order and pseudo-second order, and follow closely the pseudo-second order model. Equilibrium sorption isotherms of Pb(II) were analyzed by the Langmuir, Freundlich and Temkin isotherm models. The Freundlich model gives a better fit than the others. Results from this study suggest that activated carbon produced from coffee residue is an effective adsorbent for the removal of lead from aqueous solutions and that ZnCl2 is a suitable activating agent for the preparation of high-porosity carbons. PMID:19447542

  18. Phase-equilibrium geobarometers for silicic rocks based on rhyolite-MELTS—Part 3: Application to the Peach Spring Tuff (Arizona-California-Nevada, USA)

    NASA Astrophysics Data System (ADS)

    Pamukcu, Ayla S.; Gualda, Guilherme A. R.; Ghiorso, Mark S.; Miller, Calvin F.; McCracken, Reba G.

    2015-03-01

    Establishing the depths of magma accumulation is critical to understanding how magmas evolve and erupt, but developing methods to constrain these pressures is challenging. We apply the new rhyolite-MELTS phase-equilibria geobarometer—based on the equilibrium between melt, quartz, and two feldspars—to matrix glass compositions from Peach Spring Tuff (Arizona-California-Nevada, USA) high-silica rhyolite. We compare the results to those from amphibole geothermobarometry, projection of glass compositions onto the haplogranitic ternary, and glass SiO2 geobarometry. Quartz + 2 feldspar rhyolite-MELTS pressures span a relatively small range (185-230 MPa), consistent with nearly homogeneous crystal compositions, and are similar to estimates based on projection onto the haplogranitic ternary (250 ± 50 MPa) and on glass SiO2 (255-275 MPa). Amphibole geothermobarometry gives much wider pressure ranges (temperature-independent: ~65-300 MPa; temperature-dependent: ~75-295 MPa; amphibole-only: ~80-950 MPa); average Anderson and Smith (Am Mineral 80:549-559, 1995) + Blundy and Holland (Contrib Miner Petrol 104:208-224, 1990) or Holland and Blundy (Contrib Miner Petrol 116:433-447, 1994—Thermometer A, B) pressures are most similar to phase-equilibria results (~220, 210, 190 MPa, respectively). Crystallization temperatures determined previously with rhyolite-MELTS (742 °C), Zr-in-sphene (769 ± 20 °C), and zircon saturation (770-780 °C) geothermometry are similar, but temperatures from amphibole geothermometry (~450-955 °C) are notably different; the average Anderson and Smith + Holland and Blundy (1994—Thermometer B; ~710 °C) temperature is most consistent with previous estimates. The rhyolite-MELTS geobarometer effectively culls glass compositions affected by alteration or analytical issues; Peach Spring glass compositions that yield pressure estimates reveal a tight range of plausible Na2O and K2O contents, suggesting that low Na2O and high K2O contents of many

  19. Experimental Validation of Pulse Phase Tracking for X-Ray Pulsar Based

    NASA Technical Reports Server (NTRS)

    Anderson, Kevin

    2012-01-01

    Pulsars are a form of variable celestial source that have shown to be usable as aids for autonomous, deep space navigation. Particularly those sources emitting in the X-ray band are ideal for navigation due to smaller detector sizes. In this paper X-ray photons arriving from a pulsar are modeled as a non-homogeneous Poisson process. The method of pulse phase tracking is then investigated as a technique to measure the radial distance traveled by a spacecraft over an observation interval. A maximum-likelihood phase estimator (MLE) is used for the case where the observed frequency signal is constant. For the varying signal frequency case, an algorithm is used in which the observation window is broken up into smaller blocks over which an MLE is used. The outputs of this phase estimation process were then looped through a digital phase-locked loop (DPLL) in order to reduce the errors and produce estimates of the doppler frequency. These phase tracking algorithms were tested both in a computer simulation environment and using the NASA Goddard Space flight Center X-ray Navigation Laboratory Testbed (GXLT). This provided an experimental validation with photons being emitted by a modulated X-ray source and detected by a silicon-drift detector. Models of the Crab pulsar and the pulsar B1821-24 were used in order to generate test scenarios. Three different simulated detector trajectories were used to be tracked by the phase tracking algorithm: a stationary case, one with constant velocity, and one with constant acceleration. All three were performed in one-dimension along the line of sight to the pulsar. The first two had a constant signal frequency and the third had a time varying frequency. All of the constant frequency cases were processed using the MLE, and it was shown that they tracked the initial phase within 0.15% for the simulations and 2.5% in the experiments, based on an average of ten runs. The MLE-DPLL cascade version of the phase tracking algorithm was used in

  20. Analysis Method and Experimental Conditions Affect Computed Circadian Phase from Melatonin Data

    PubMed Central

    Klerman, Hadassa; St. Hilaire, Melissa A.; Kronauer, Richard E.; Gooley, Joshua J.; Gronfier, Claude; Hull, Joseph T.; Lockley, Steven W.; Santhi, Nayantara; Wang, Wei; Klerman, Elizabeth B.

    2012-01-01

    Accurate determination of circadian phase is necessary for research and clinical purposes because of the influence of the master circadian pacemaker on multiple physiologic functions. Melatonin is presently the most accurate marker of the activity of the human circadian pacemaker. Current methods of analyzing the plasma melatonin rhythm can be grouped into three categories: curve-fitting, threshold-based and physiologically-based linear differential equations. To determine which method provides the most accurate assessment of circadian phase, we compared the ability to fit the data and the variability of phase estimates for seventeen different markers of melatonin phase derived from these methodological categories. We used data from three experimental conditions under which circadian rhythms - and therefore calculated melatonin phase - were expected to remain constant or progress uniformly. Melatonin profiles from older subjects and subjects with lower melatonin amplitude were less likely to be fit by all analysis methods. When circadian drift over multiple study days was algebraically removed, there were no significant differences between analysis methods of melatonin onsets (P = 0.57), but there were significant differences between those of melatonin offsets (P<0.0001). For a subset of phase assessment methods, we also examined the effects of data loss on variability of phase estimates by systematically removing data in 2-hour segments. Data loss near onset of melatonin secretion differentially affected phase estimates from the methods, with some methods incorrectly assigning phases too early while other methods assigning phases too late; missing data at other times did not affect analyses of the melatonin profile. We conclude that melatonin data set characteristics, including amplitude and completeness of data collection, differentially affect the results depending on the melatonin analysis method used. PMID:22511928

  1. The magic triangle goes MAD: experimental phasing with a bromine derivative

    SciTech Connect

    Beck, Tobias Gruene, Tim; Sheldrick, George M.

    2010-04-01

    5-Amino-2, 4, 6-tribromoisophthalic acid is used as a phasing tool for protein structure determination by MAD phasing. It is the second representative of a novel class of compounds for heavy-atom derivatization that combine heavy atoms with amino and carboxyl groups for binding to proteins. Experimental phasing is an essential technique for the solution of macromolecular structures. Since many heavy-atom ion soaks suffer from nonspecific binding, a novel class of compounds has been developed that combines heavy atoms with functional groups for binding to proteins. The phasing tool 5-amino-2, 4, 6-tribromoisophthalic acid (B3C) contains three functional groups (two carboxylate groups and one amino group) that interact with proteins via hydrogen bonds. Three Br atoms suitable for anomalous dispersion phasing are arranged in an equilateral triangle and are thus readily identified in the heavy-atom substructure. B3C was incorporated into proteinase K and a multiwavelength anomalous dispersion (MAD) experiment at the Br K edge was successfully carried out. Radiation damage to the bromine–carbon bond was investigated. A comparison with the phasing tool I3C that contains three I atoms for single-wavelength anomalous dispersion (SAD) phasing was also carried out.

  2. Experimental comparison of chiral metal-organic framework used as stationary phase in chromatography.

    PubMed

    Xie, Sheng-Ming; Zhang, Mei; Fei, Zhi-Xin; Yuan, Li-Ming

    2014-10-10

    Chiral metal-organic frameworks (MOFs) are a new class of multifunctional material, which possess diverse structures and unusual properties such as high surface area, uniform and permanent cavities, as well as good chemical and thermal stability. Their chiral functionality makes them attractive as novel enantioselective adsorbents and stationary phases in separation science. In this paper, the experimental comparison of a chiral MOF [In₃O(obb)₃(HCO₂)(H₂O)] solvent used as a stationary phase was investigated in gas chromatography (GC), high-performance liquid chromatography (HPLC) and capillary electrochromatography (CEC). The potential relationship between the structure and components of chiral MOFs with their chiral recognition ability and selectivity are presented.

  3. A phase-field model for ductile fracture at finite strains and its experimental verification

    NASA Astrophysics Data System (ADS)

    Ambati, Marreddy; Kruse, Roland; De Lorenzis, Laura

    2016-01-01

    In this paper, a phase-field model for ductile fracture previously proposed in the kinematically linear regime is extended to the three-dimensional finite strain setting, and its predictions are qualitatively and quantitatively compared with several experimental results, both from ad-hoc tests carried out by the authors and from the available literature. The proposed model is based on the physical assumption that fracture occurs when a scalar measure of the accumulated plastic strain reaches a critical value, and such assumption is introduced through the dependency of the phase-field degradation function on this scalar measure. The proposed model is able to capture the experimentally observed sequence of elasto-plastic deformation, necking and fracture phenomena in flat specimens; the occurrence of cup-and-cone fracture patterns in axisymmetric specimens; the role played by notches and by their size on the measured displacement at fracture; and the sequence of distinct cracking events observed in more complex specimens.

  4. Mathematical modeling and experimental studies on solar energy storage in a phase change material

    SciTech Connect

    Das, S.; Dutta, T.K. )

    1993-11-01

    Solar energy storage in phase change material (PCM) is an effective method. A comprehensive study on a PCM storage system and development of a mathematical model have been attempted in this work in order to describe the melting characteristics of paraffin wax encapsulated in the annulus of two concentric cylinders. The movement of the separation boundary between the solid and molten wax was experimentally determined and compared with theoretical solution.

  5. Modelling non-equilibrium secondary organic aerosol formation and evaporation with the aerosol dynamics, gas- and particle-phase chemistry kinetic multilayer model ADCHAM

    NASA Astrophysics Data System (ADS)

    Roldin, P.; Eriksson, A. C.; Nordin, E. Z.; Hermansson, E.; Mogensen, D.; Rusanen, A.; Boy, M.; Swietlicki, E.; Svenningsson, B.; Zelenyuk, A.; Pagels, J.

    2014-08-01

    We have developed the novel Aerosol Dynamics, gas- and particle-phase chemistry model for laboratory CHAMber studies (ADCHAM). The model combines the detailed gas-phase Master Chemical Mechanism version 3.2 (MCMv3.2), an aerosol dynamics and particle-phase chemistry module (which considers acid-catalysed oligomerization, heterogeneous oxidation reactions in the particle phase and non-ideal interactions between organic compounds, water and inorganic ions) and a kinetic multilayer module for diffusion-limited transport of compounds between the gas phase, particle surface and particle bulk phase. In this article we describe and use ADCHAM to study (1) the evaporation of liquid dioctyl phthalate (DOP) particles, (2) the slow and almost particle-size-independent evaporation of α-pinene ozonolysis secondary organic aerosol (SOA) particles, (3) the mass-transfer-limited uptake of ammonia (NH3) and formation of organic salts between ammonium (NH4+) and carboxylic acids (RCOOH), and (4) the influence of chamber wall effects on the observed SOA formation in smog chambers. ADCHAM is able to capture the observed α-pinene SOA mass increase in the presence of NH3(g). Organic salts of ammonium and carboxylic acids predominantly form during the early stage of SOA formation. In the smog chamber experiments, these salts contribute substantially to the initial growth of the homogeneously nucleated particles. The model simulations of evaporating α-pinene SOA particles support the recent experimental findings that these particles have a semi-solid tar-like amorphous-phase state. ADCHAM is able to reproduce the main features of the observed slow evaporation rates if the concentration of low-volatility and viscous oligomerized SOA material at the particle surface increases upon evaporation. The evaporation rate is mainly governed by the reversible decomposition of oligomers back to monomers. Finally, we demonstrate that the mass-transfer-limited uptake of condensable organic compounds

  6. Experimental study of the phase-shift miscalibration error in phase-shifting interferometry: use of a spectrally resolved white-light interferometer.

    PubMed

    Debnath, Sanjit K; Kothiyal, Mahendra P

    2007-08-01

    The white-light interferogram in a spectrally resolved white-light interferometer is decomposed in its constituent spectral components by a spectrometer and displayed along its chromaticity axis. A piezoelectric transducer phase shifter in such an interferometer can give a desired phase shift of pi/2 only at one wavelength. The phase shift varies continuously at all other wavelengths along the chromaticity axis. This situation is ideal for an experimental study of the phase error due to the phase-shift error in the phase-shifting technique, as it will be shown in this paper.

  7. Lipid peroxidation. Definition of experimental conditions for selective study of the propagation and termination phases.

    PubMed

    Tadolini, B; Fiorentini, D; Landi, L; Cabrini, L

    1989-01-01

    To find experimental conditions to selectively study the propagation phase of lipoperoxidation we studied the lipoperoxidation, catalyzed by FeCl2, of liposomes in a buffering condition where Fe2+ autoxidation and oxygen active species generation does not occur. Liposomes from egg yolk phosphatidylcholine, prepared by vortex mixing, do not oxidize Fe2+; on the contrary they oxidize Fe2+ when prepared by ultrasonic irradiation. Dimyristoyl phosphatidylcholine liposomes prepared by ultrasonic irradiation do not oxidize Fe2+. During sonication polyunsaturated fatty acid residues autoxidize and lipid hydroperoxides (LOOH) are generated. Only when LOOH are present in the liposomes Fe2+ oxidizes and its rate of oxidation depends on the amount of LOOH in the assay. The reaction results in the generation of both LOOH and thiobarbituric acid reactive material (TBAR); it is inhibited by butylated hydroxytoluene and has a acidic pH optimum; it is not inhibited by catalase and OH scavengers. The reaction studied, thus, appears to be the chain branching and propagation phase of lipoperoxidation. When we studied the dependence of Fe2+ oxidation, LOOH and TBAR generation on FeCl2 concentration, we observed that at high FeCl2 concentrations the termination phase of lipoperoxidation was prevalent. Thus, by selecting the appropriate FeCl2 concentration the proposed experimental system allows study of either the propagation or the termination phase of lipoperoxidation.

  8. Experimental realization of new topological phases of matter beyond topological insulators

    NASA Astrophysics Data System (ADS)

    Neupane, Madhab

    A three-dimensional (3D) Z2 topological insulator (TI) is a crystalline solid, which is an insulator in the bulk but features spin-polarized Dirac electron states on its surface. In 2007, the first 3D TI was discovered in a bismuth-based compound. The discovery of the first TI tremendously accelerated research into phases of matter characterized by non-trivial topological invariants. Not only did the 3D Z2 TI itself attract great research interest, it also inspired the prediction of a range of new topological phases of matter. The primary examples are the topological Kondo insulator, the topological 3D Dirac and Weyl semimetals, the topological crystalline insulator, topological nodal line semimetal and the topological superconductor. Each of these phases was predicted to exhibit surface states with unique properties protected by a non-trivial topological invariant. In this talk, I will discuss the experimental realization of these new phases of matter in real materials by momentum and time-resolved photoemission spectroscopy. Special attention will be given to the experimental discovery of Dirac semimetal phase in Cd3As2 and topological nodal-line phase in PbTaSe2. The unusual properties of the protected topological surface states can lead to potential future applications in spintronics and quantum information, which hold promise to revolutionize our electronics and energy industries. This work is supported by start-up funds from University of Central Florida (MN) andLos Alamos National Laboratory LDRD program. The work at Princeton and Princeton-led ARPES measurements are supported by the Gordon and Betty Moore Foundations EPiQS Initiative through grant GBMF4547 (Hasan) and by U.S. Department of Energy DE-FG-02-05ER46200.

  9. Contrasting estimates on the depth of magma storage zones in volcanic systems from mineral barometry and phase equilibrium experiments: a case study from Mount Merapi, Indonesia

    NASA Astrophysics Data System (ADS)

    Erdmann, Saskia; Martel, Caroline

    2015-04-01

    Mount Merapi, located in central Java, erupts on average every 5-10 years by discharging block-and-ash flows that pose local, but spatially restricted hazards. In 2010, however, the volcano erupted with a force that has been unprecedented in over 100 years. Its proximity to the metropolis of Yogyakarta with a population of >4 million makes short- and long-term eruption forecasting a task of vital importance. Critical to the appraisal of the volcano's hazard potential are tight constraints on its upper-crustal magma plumbing system and particularly on the location of its pre-eruptive reservoir. Previous petrological studies have estimated on the basis of amphibole and clinopyroxene barometry that the main magma storage zone below Merapi is located at depths of >10-15 km, while geophysical surveys have inferred significant magma storage zones at depths of ~5.5-9 km. We have carried out phase equilibrium experiments on basaltic andesite erupted in 2010, which indicate that the main pre-eruptive reservoir is located at a depth of ~7-8 km (~200 MPa). Our results thus corroborate the findings of earlier geophysical surveys and highlight the extreme uncertainty of mineral-based pressure estimates for volcanic magma systems. We point out that the commonly employed amphibole barometric calibrations of Ridolfi et al. (2010) and Ridolfi & Renzulli (2012) calculate low crystallization pressure for amphibole crystallized from felsic melt and high crystallization pressure for amphibole crystallized from mafic melt, and that the calculated pressure is thus largely unrelated to true values. Commonly employed clinopyroxene barometers (e.g., those of Nimis 1999; Putirka 2008) are also of limited use for estimating the location of crustal magma reservoirs, because the methods have large standard errors and are extremely temperature-sensitive. As a result, the calculated crystallization pressures inevitably indicate crystallization over a large range of depths, often from deep- to

  10. Phase Equilibrium Experiments at 0.5 GPa and 1100-1300 deg. C on a Basaltic Andesite From Arenal Volcano, Costa Rica.

    NASA Astrophysics Data System (ADS)

    Pertermann, M.; Lundstrom, C. C.

    2004-12-01

    The on-going eruption of Arenal volcano has undergone complex changes in eruptive behavior. To investigate pre-eruptive crustal processes, we conducted phase equilibrium experiments on a basaltic andesite. The anhydrous synthetic starting mix has a Mg# of 52 and concentrations of SiO2, Na2O and K2O of 55, 3.0 and 0.6 wt.%, respectively. Al(OH)3 was used to obtain bulk water concentrations of 2 and 4 wt.%. Starting mixes were loaded into Pt/C capsules and each run contained three capsules with nominal water contents of 0, 2, and 4 wt.%. Experiments were run in a piston-cylinder apparatus with NaCl/pyrex/MgO assemblies and S-type thermocouples. Water loss is a potential problem in wet experiments: the actual water contents in quenched glasses remain to be quantified and results presented here are only from runs in which melt fractions systematically increased with initial water content at a given constant temperature. At 1300° C the dry composition yields glass coexisting with traces of spinel and plag, and both hydrous compositions are above the liquidus. Glass, plag (An75-82) and traces of spinel are present for all three compositions at 1250° C. At 1200° C, cpx is present in the dry composition with plag and glass; increasing water content enhances the plag stability (An77-69) at the expense of cpx, which is replaced by low-Ca pyroxene. Traces of spinel are present and are found in all experiments at lower temperatures, independent of water content. Cpx, low-Ca pyroxene, plag and andesitic glass are present at 1150° C in the dry and 2% water compositions, but the 4% water composition yields only cpx and no low-Ca pyroxene. Due to the overall small grain size (¡Ü10 μ m) in our experiments, low-Ca pyroxene may have been overlooked, yet the lower plag mode and its decreasingly anorthitic character (An64-59) may account for the absence of low-Ca pyroxene. At 1100° C, glasses become dacitic to rhyolitic and coexist with low-An plag and cpx, and in the case of

  11. The Pliocene Model Intercomparison Project (PlioMIP) Phase 2: scientific objectives and experimental design

    NASA Astrophysics Data System (ADS)

    Haywood, Alan M.; Dowsett, Harry J.; Dolan, Aisling M.; Rowley, David; Abe-Ouchi, Ayako; Otto-Bliesner, Bette; Chandler, Mark A.; Hunter, Stephen J.; Lunt, Daniel J.; Pound, Matthew; Salzmann, Ulrich

    2016-03-01

    The Pliocene Model Intercomparison Project (PlioMIP) is a co-ordinated international climate modelling initiative to study and understand climate and environments of the Late Pliocene, as well as their potential relevance in the context of future climate change. PlioMIP examines the consistency of model predictions in simulating Pliocene climate and their ability to reproduce climate signals preserved by geological climate archives. Here we provide a description of the aim and objectives of the next phase of the model intercomparison project (PlioMIP Phase 2), and we present the experimental design and boundary conditions that will be utilized for climate model experiments in Phase 2. Following on from PlioMIP Phase 1, Phase 2 will continue to be a mechanism for sampling structural uncertainty within climate models. However, Phase 1 demonstrated the requirement to better understand boundary condition uncertainties as well as uncertainty in the methodologies used for data-model comparison. Therefore, our strategy for Phase 2 is to utilize state-of-the-art boundary conditions that have emerged over the last 5 years. These include a new palaeogeographic reconstruction, detailing ocean bathymetry and land-ice surface topography. The ice surface topography is built upon the lessons learned from offline ice sheet modelling studies. Land surface cover has been enhanced by recent additions of Pliocene soils and lakes. Atmospheric reconstructions of palaeo-CO2 are emerging on orbital timescales, and these are also incorporated into PlioMIP Phase 2. New records of surface and sea surface temperature change are being produced that will be more temporally consistent with the boundary conditions and forcings used within models. Finally we have designed a suite of prioritized experiments that tackle issues surrounding the basic understanding of the Pliocene and its relevance in the context of future climate change in a discrete way.

  12. The Pliocene Model Intercomparison Project (PlioMIP) Phase 2: Scientific Objectives and Experimental Design

    NASA Technical Reports Server (NTRS)

    Haywood, Alan M.; Dowsett, Harry J.; Dolan, Aisling M.; Rowley, David; Abe-Ouchi, Ayako; Otto-Bliesner, Bette; Chandler, Mark A.; Hunter, Stephen J.; Lunt, Daniel J.; Pound, Matthew; Salzmann, Ulrich

    2016-01-01

    The Pliocene Model Intercomparison Project (PlioMIP) is a co-ordinated international climate modelling initiative to study and understand climate and environments of the Late Pliocene, as well as their potential relevance in the context of future climate change. PlioMIP examines the consistency of model predictions in simulating Pliocene climate and their ability to reproduce climate signals preserved by geological climate archives. Here we provide a description of the aim and objectives of the next phase of the model intercomparison project (PlioMIP Phase 2), and we present the experimental design and boundary conditions that will be utilized for climate model experiments in Phase 2. Following on from PlioMIP Phase 1, Phase 2 will continue to be a mechanism for sampling structural uncertainty within climate models. However, Phase 1 demonstrated the requirement to better understand boundary condition uncertainties as well as uncertainty in the methodologies used for data-model comparison. Therefore, our strategy for Phase 2 is to utilize state-of-the-art boundary conditions that have emerged over the last 5 years. These include a new palaeogeographic reconstruction, detailing ocean bathymetry and land-ice surface topography. The ice surface topography is built upon the lessons learned from offline ice sheet modelling studies. Land surface cover has been enhanced by recent additions of Pliocene soils and lakes. Atmospheric reconstructions of palaeo-CO2 are emerging on orbital timescales, and these are also incorporated into PlioMIP Phase 2. New records of surface and sea surface temperature change are being produced that will be more temporally consistent with the boundary conditions and forcings used within models. Finally we have designed a suite of prioritized experiments that tackle issues surrounding the basic understanding of the Pliocene and its relevance in the context of future climate change in a discrete way.

  13. Understanding metastable phase transformation during crystallization of RDX, HMX and CL-20: experimental and DFT studies.

    PubMed

    Ghosh, Mrinal; Banerjee, Shaibal; Shafeeuulla Khan, Md Abdul; Sikder, Nirmala; Sikder, Arun Kanti

    2016-09-14

    Multiphase growth during crystallization severely affects deliverable output of explosive materials. Appearance and incomplete transformation of metastable phases are a major source of polymorphic impurities. This article presents a methodical and molecular level understanding of the metastable phase transformation mechanism during crystallization of cyclic nitramine explosives, viz. RDX, HMX and CL-20. Instantaneous reverse precipitation yielded metastable γ-HMX and β-CL-20 which undergo solution mediated transformation to the respective thermodynamic forms, β-HMX and ε-CL-20, following 'Ostwald's rule of stages'. However, no metastable phase, anticipated as β-RDX, was evidenced during precipitation of RDX, which rather directly yielded the thermodynamically stable α-phase. The γ→β-HMX and β→ε-CL-20 transformations took 20 and 60 minutes respectively, whereas formation of α-RDX was instantaneous. Density functional calculations were employed to identify the possible transition state conformations and to obtain activation barriers for transformations at wB97XD/6-311++G(d,p)(IEFPCM)//B3LYP/6-311G(d,p) level of theory. The computed activation barriers and lattice energies responsible for transformation of RDX, HMX and CL-20 metastable phases to thermodynamic ones conspicuously supported the experimentally observed order of phase stability. This precise result facilitated an understanding of the occurrence of a relatively more sensitive and less dense β-CL-20 phase in TNT based melt-cast explosive compositions, a persistent and critical problem unanswered in the literature. The crystalline material recovered from such compositions revealed a mixture of β- and ε-CL-20. However, similar compositions of RDX and HMX never showed any metastable phase. The relatively long stability with the highest activation barrier is believed to restrict complete β→ε-CL-20 transformation during processing. Therefore a method is suggested to overcome this issue.

  14. Understanding metastable phase transformation during crystallization of RDX, HMX and CL-20: experimental and DFT studies.

    PubMed

    Ghosh, Mrinal; Banerjee, Shaibal; Shafeeuulla Khan, Md Abdul; Sikder, Nirmala; Sikder, Arun Kanti

    2016-09-14

    Multiphase growth during crystallization severely affects deliverable output of explosive materials. Appearance and incomplete transformation of metastable phases are a major source of polymorphic impurities. This article presents a methodical and molecular level understanding of the metastable phase transformation mechanism during crystallization of cyclic nitramine explosives, viz. RDX, HMX and CL-20. Instantaneous reverse precipitation yielded metastable γ-HMX and β-CL-20 which undergo solution mediated transformation to the respective thermodynamic forms, β-HMX and ε-CL-20, following 'Ostwald's rule of stages'. However, no metastable phase, anticipated as β-RDX, was evidenced during precipitation of RDX, which rather directly yielded the thermodynamically stable α-phase. The γ→β-HMX and β→ε-CL-20 transformations took 20 and 60 minutes respectively, whereas formation of α-RDX was instantaneous. Density functional calculations were employed to identify the possible transition state conformations and to obtain activation barriers for transformations at wB97XD/6-311++G(d,p)(IEFPCM)//B3LYP/6-311G(d,p) level of theory. The computed activation barriers and lattice energies responsible for transformation of RDX, HMX and CL-20 metastable phases to thermodynamic ones conspicuously supported the experimentally observed order of phase stability. This precise result facilitated an understanding of the occurrence of a relatively more sensitive and less dense β-CL-20 phase in TNT based melt-cast explosive compositions, a persistent and critical problem unanswered in the literature. The crystalline material recovered from such compositions revealed a mixture of β- and ε-CL-20. However, similar compositions of RDX and HMX never showed any metastable phase. The relatively long stability with the highest activation barrier is believed to restrict complete β→ε-CL-20 transformation during processing. Therefore a method is suggested to overcome this issue. PMID

  15. Non-equilibrium nanosecond-pulsed plasma generation in the liquid phase (water, PDMS) without bubbles: fast imaging, spectroscopy and leader-type model

    NASA Astrophysics Data System (ADS)

    Dobrynin, Danil; Seepersad, Yohan; Pekker, Mikhail; Shneider, Mikhail; Friedman, Gary; Fridman, Alexander

    2013-03-01

    In this paper we report the results on study of the non-equilibrium nanosecond discharge generation in liquid media. Here we studied the discharge in both water and silicon transformer oil, and present our findings on discharge behaviour depending on global (applied) electric, discharge emission spectrum and shadow imaging of the discharge. We also discuss possible scenarios of non-equilibrium nanosecond discharge development and suggest that the discharge operates in a leader-type regime supported by the electrostriction effect—creation of nano-sized pores in liquid due to high local electric field.

  16. STOMP Subsurface Transport Over Multiple Phases Version 1.0 Addendum: ECKEChem Equilibrium-Conservation-Kinetic Equation Chemistry and Reactive Transport

    SciTech Connect

    White, Mark D.; McGrail, B. Peter

    2005-12-01

    flow and transport simulator, STOMP (Subsurface Transport Over Multiple Phases). Prior to these code development activities, the STOMP simulator included sequential and scalable implementations for numerically simulating the injection of supercritical CO2 into deep saline aquifers. Additionally, the sequential implementations included operational modes that considered nonisothermal conditions and kinetic dissolution of CO2 into the saline aqueous phase. This addendum documents the advancement of these numerical simulation capabilities to include reactive transport in the STOMP simulator through the inclusion of the recently PNNL developed batch geochemistry solution module ECKEChem (Equilibrium-Conservation-Kinetic Equation Chemistry). Potential geologic reservoirs for sequestering CO2 include deep saline aquifers, hydrate-bearing formations, depleted or partially depleted natural gas and petroleum reservoirs, and coal beds. The mechanisms for sequestering carbon dioxide in geologic reservoirs include physical trapping, dissolution in the reservoir fluids, hydraulic trapping (hysteretic entrapment of nonwetting fluids), and chemical reaction. This document and the associated code development and verification work are concerned with the chemistry of injecting CO2 into geologic reservoirs. As geologic sequestration of CO2 via chemical reaction, namely precipitation reactions, are most dominate in deep saline aquifers, the principal focus of this document is the numerical simulation of CO2 injection, migration, and geochemical reaction in deep saline aquifers. The ECKEChem batch chemistry module was developed in a fashion that would allow its implementation into all operational modes of the STOMP simulator, making it a more versatile chemistry component. Additionally, this approach allows for verification of the ECKEChem module against more classical reactive transport problems involving aqueous systems.

  17. Experimental study of phase locking of fiber collimators using internal beam-tail interference

    NASA Astrophysics Data System (ADS)

    Beresnev, Leonid A.; Vorontsov, Mikhail A.; Weyrauch, Thomas; Carhart, Gary; Lachinova, Svetlana L.; Liu, Jiang

    2011-02-01

    Experimental study of internal phase locking of a seven fiber collimator array is presented. As a metric for the feedback loop the periphery areas (tails) of beams outgoing from three adjacent fiber tips are used before the beams are clipped by the lens apertures. The "intercepted" tails of beams are redirected back into the collimator array forming an interference pattern located between adjacent collimators. Optical energy from one region of the pattern is selected by a pinhole, detected with a photo-diode and used as a metric signal for an SPGD controller to lock the phase of the three adjacent beam tails. The non-common phase difference of the outgoing wavefronts from these three collimators can be manipulated by altering the position of the pinhole in focal plane of the interference pattern and is removed (set to "zero" or 2π increments) by a displacement selected to produce the expected far field interference pattern. To phase lock the beams from seven collimators arranged in a hexagonal array, three pinholes, each of which receives some light from the center collimator are used. A sum of the signals from the three photo-diodes placed behind these pinholes is used to lock the phase of the six periphery beams to the central uncontrolled reference without beam splitters or a remote target-in-theloop metric.

  18. Equilibrium and volumetric data and model development of coal fluids

    SciTech Connect

    Robinson, R.L. Jr.; Gasem, K.A.M.; Park, J.

    1992-04-28

    The long term goal of our efforts is to develop accurate predictive methods for description of equilibrium phase properties for a variety of types of mixtures and operating conditions. The specific objectives of the work specified herein include: (1) development of an experimental facility having the capability to provide data on equilibrium phase compositions (solubilities) and liquid densities, and doing so with greater accuracy and speed than our previous facility, (2) measurement of equilibrium phase properties for systematically-selected mixtures-specifically those containing important solute gases (such as hydrogen, carbon monoxide, methane, ethane, carbonyl sulfide, ammonia) in a series of heavy paraffinic, naphthenic and aromatic solvents (e.g., n-decane, n-eicosane, n-octacosane, n-hexatriacontane, cyclohexane, Decalin, perhydrophenanthrene, perhydropyrene, benzene, naphthalene, phenanthrene, pyrene), (3) testing/development of correlation frameworks for representing the phase behavior of fluids of the type encountered in coal conversion processes, and (4) generalization of parameters in the correlation frameworks to enable accurate predictions for systems of the type studied, permitting predictions to be made for systems and conditions other than those for which experimental data are available.

  19. 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.

  20. Placental thrombosis in acute phase abortions during experimental Toxoplasma gondii infection in sheep

    PubMed Central

    2014-01-01

    After oral administration of ewes during mid gestation with 2000 freshly prepared sporulated oocysts of T. gondii isolate M4, abortions occurred between days 7 and 11 in 91.6% of pregnant and infected ewes. Afterwards, a further infection was carried out at late gestation in another group of sheep with 500 sporulated oocysts. Abortions happened again between days 9 and 11 post infection (pi) in 58.3% of the infected ewes. Classically, abortions in natural and experimental ovine toxoplasmosis usually occur one month after infection. Few experimental studies have reported the so-called acute phase abortions as early as 7 to 14 days after oral inoculation of oocysts, and pyrexia was proposed to be responsible for abortion, although the underline mechanism was not elucidated. In the present study, all placentas analysed from ewes suffering acute phase abortions showed infarcts and thrombosis in the caruncullar villi of the placentomes and ischemic lesions (periventricular leukomalacia) in the brain of some foetuses. The parasite was identified by PCR in samples from some placentomes of only one sheep, and no antigen was detected by immunohistochemical labelling. These findings suggest that the vascular lesions found in the placenta, and the consequent hypoxic damage to the foetus, could be associated to the occurrence of acute phase abortions. Although the pathogenesis of these lesions remains to be determined, the infectious dose or virulence of the isolate may play a role in their development. PMID:24475786

  1. Placental thrombosis in acute phase abortions during experimental Toxoplasma gondii infection in sheep.

    PubMed

    Castaño, Pablo; Fuertes, Miguel; Ferre, Ignacio; Fernández, Miguel; Ferreras, Maria del Carmen; Moreno-Gonzalo, Javier; González-Lanza, Camino; Katzer, Frank; Regidor-Cerrillo, Javier; Ortega-Mora, Luis Miguel; Pérez, Valentín; Benavides, Julio

    2014-01-29

    After oral administration of ewes during mid gestation with 2000 freshly prepared sporulated oocysts of T. gondii isolate M4, abortions occurred between days 7 and 11 in 91.6% of pregnant and infected ewes. Afterwards, a further infection was carried out at late gestation in another group of sheep with 500 sporulated oocysts. Abortions happened again between days 9 and 11 post infection (pi) in 58.3% of the infected ewes. Classically, abortions in natural and experimental ovine toxoplasmosis usually occur one month after infection. Few experimental studies have reported the so-called acute phase abortions as early as 7 to 14 days after oral inoculation of oocysts, and pyrexia was proposed to be responsible for abortion, although the underline mechanism was not elucidated. In the present study, all placentas analysed from ewes suffering acute phase abortions showed infarcts and thrombosis in the caruncullar villi of the placentomes and ischemic lesions (periventricular leukomalacia) in the brain of some foetuses. The parasite was identified by PCR in samples from some placentomes of only one sheep, and no antigen was detected by immunohistochemical labelling. These findings suggest that the vascular lesions found in the placenta, and the consequent hypoxic damage to the foetus, could be associated to the occurrence of acute phase abortions. Although the pathogenesis of these lesions remains to be determined, the infectious dose or virulence of the isolate may play a role in their development.

  2. Experimental and Numerical Simulations of Phase Transformations Occurring During Continuous Annealing of DP Steel Strips

    NASA Astrophysics Data System (ADS)

    Wrożyna, Andrzej; Pernach, Monika; Kuziak, Roman; Pietrzyk, Maciej

    2016-04-01

    Due to their exceptional strength properties combined with good workability the Advanced High-Strength Steels (AHSS) are commonly used in automotive industry. Manufacturing of these steels is a complex process which requires precise control of technological parameters during thermo-mechanical treatment. Design of these processes can be significantly improved by the numerical models of phase transformations. Evaluation of predictive capabilities of models, as far as their applicability in simulation of thermal cycles thermal cycles for AHSS is considered, was the objective of the paper. Two models were considered. The former was upgrade of the JMAK equation while the latter was an upgrade of the Leblond model. The models can be applied to any AHSS though the examples quoted in the paper refer to the Dual Phase (DP) steel. Three series of experimental simulations were performed. The first included various thermal cycles going beyond limitations of the continuous annealing lines. The objective was to validate models behavior in more complex cooling conditions. The second set of tests included experimental simulations of the thermal cycle characteristic for the continuous annealing lines. Capability of the models to describe properly phase transformations in this process was evaluated. The third set included data from the industrial continuous annealing line. Validation and verification of models confirmed their good predictive capabilities. Since it does not require application of the additivity rule, the upgrade of the Leblond model was selected as the better one for simulation of industrial processes in AHSS production.

  3. Phase diagram of the B-B2O3 system at 5 GPa: experimental and theoretical studies.

    PubMed

    Solozhenko, Vladimir L; Kurakevych, Oleksandr O; Turkevich, Vladimir Z; Turkevich, Dmitry V

    2008-05-29

    X-ray diffraction with synchrotron radiation has been used to study in situ the chemical interaction of beta-rhombohedral boron with boron (III) oxide and phase relations in the B-B2O3 system at pressures up to 6 GPa in the temperature range from 300 to 2800 K. The B-B2O3 system has been thermodynamically analyzed, and its equilibrium phase diagram at 5 GPa has been constructed. Only one thermodynamically stable boron suboxide, B6O, exists in the system. It forms eutectic equilibria with boron and B2O3.

  4. Experimental study of liquid-solid two phase flow over a step using PIV

    NASA Astrophysics Data System (ADS)

    Cando, E. H.; Luo, X. W.; Hidalgo, V. H.; Zhu, L.; Aguinaga, A. G.

    2016-05-01

    The present investigation focuses on the water-sand flow through a rectangular tunnel with a step using the Particle Image Velocimetry (PIV). Two cameras with appropriate optical filters have been used to capture each phase image separately. The optical filters were selected according to the optical properties of the sand and fluorescent tracers. Through data processing the experimental flow field such as the velocity profiles of sand and water had been obtained. In order to compare with the experiment, the steady state two phase flow fields were simulated using RANS method with k-ω SST turbulence model. It is noted that the numerical results matches the experimental results fairly good. Furthermore, the flow rates obtained from experimental and numerical velocity profiles also have a good match with the measurement by flow meter. The flow analysis shows that the water velocity variation induced by the presence of the step in the water-sand flow is equivalent to those cases with low sand concentration. However, the sand velocity in downstream region is 5% greater than the water velocity when the cross section is reduced in 25%.

  5. Quantitative theoretical explanation of Apfel's experimental phase diagrams for sonoluminescing bubbles

    NASA Astrophysics Data System (ADS)

    Lohse, Detlef

    2003-04-01

    Robert Apfel had an enormous impact on the research of single bubble sonoluminescence [M. P. Brenner, S. Hilgenfeldt, and D. Lohse, Rev. Mod. Phys. 74, 425 (2002)], the light emission of a single sound-driven bubble. In 1996, at the ASA Meeting in Hawaii, he posed a challenge to the theoreticians in the field: make experimentally testable predictions on single bubble sonoluminescence. Apfel collected the predictions and gave a wonderful review talk on the state of the field. Later, he came back several times to that list, comparing the predictions with latest experimental results. Our own predictions in those days referred to the phase diagrams of single bubble sonoluminescence. Later Apfel himself, together with Ketterling, measured those phase diagrams experimentally [J. A. Ketterling and R. E. Apfel, Phys. Rev. Lett. 81, 4991 (1998); Phys. Rev. E 61, 3832 (2000)]. Though qualitatively our 1996 predictions turned out to be correct, a full quantitative model could only be developed recently [R. Toegel and D. Lohse, J. Chem. Phys. (in press); B. D. Storey and A. J. Szeri, Phys. Rev. Lett. 88, 074301 (2002)]. In the presentation we will compare the model predictions with Apfel's data.

  6. Quantitative theoretical explanation of Apfel's experimental phase diagrams for sonoluminescing bubbles

    NASA Astrophysics Data System (ADS)

    Lohse, Detlef; Toegel, Ruediger

    2001-05-01

    Robert Apfel had an enormous impact on the research on single bubble sonoluminescence, the light emission of a single sound driven bubble [for a review, see Brenner et al., Rev. Mod. Phys. 74, 425 (2002)]. In 1996, at the ASA Meeting in Hawaii, he posed a challenge to the theoreticians in the field: Make experimentally testable predictions on single bubble sonoluminescence. Apfel collected the predictions and gave a wonderful review talk on the state of the field. Later, he several times came back to that list, comparing the predictions with latest experimental results. Our own predictions those days referred to the phase diagrams of single bubble sonoluminescence. Later Apfel himself, together with Ketterling, measured those phase diagrams experimentally [J. A. Ketterling and R. E. Apfel, Phys. Rev. Lett. 81, 4991 (1998)]. Though qualitatively our 1996 predictions turned out to be correct, a full quantitative model could only be developed recently [R. Toegel and D. Lohse, J. Chem. Phys. 118, 1863-1875 (2003)]. In the presentation we will compare the model predictions with Apfel's data.

  7. Experimental and theoretical study of anion-exchange preparative chromatography for neptunium: the first application to thorium(IV) and its equilibrium and kinetics.

    PubMed

    Yamamura, Tomoo; Miyakoshi, Takeshi; Shiokawa, Yoshinobu; Mitsugashira, Toshiaki

    2007-10-26

    In order to study equilibrium and kinetic parameters in anion-exchange chromatography for preparatory purpose, a quantitative model for nonlinear anion-exchange chromatography in porous media was constructed, by paying special attention to interstitial length along void structure (cm) distinguished from apparent length (cm*). Langmuir-type adsorption isotherm for thorium(IV), as a natural substitution for neptunium(IV), in 6 mol dm(-3) nitric acid to anion-exchanger MSA-1 (200-400 mesh) was investigated in batch-wise and chromatographic experiments. The equilibrium parameters determined by batch-wise experiments determined as k=2.4x10(2) mol(-1) dm3 s(-1) and s0=0.5 mol dm(-3) agrees very well with the values of k=222 mol(-1) dm3 s(-1) and s0=0.5 mol dm(-3) derived from fitting by the numerical calculation. Kinetic parameters of ks and D affect band profile similarly, thereby maximum value of each parameter was evaluated as ks=1.3 mol(-1) dm3 s(-1) and D=9x10(-4) cm2 s(-1) by the numerical calculations.

  8. Experimental evaluation of achromatic phase shifters for mid-infrared starlight suppression.

    PubMed

    Gappinger, Robert O; Diaz, Rosemary T; Ksendzov, Alexander; Lawson, Peter R; Lay, Oliver P; Liewer, Kurt M; Loya, Frank M; Martin, Stefan R; Serabyn, Eugene; Wallace, James K

    2009-02-10

    Phase shifters are a key component of nulling interferometry, one of the potential routes to enabling the measurement of faint exoplanet spectra. Here, three different achromatic phase shifters are evaluated experimentally in the mid-infrared, where such nulling interferometers may someday operate. The methods evaluated include the use of dispersive glasses, a through-focus field inversion, and field reversals on reflection from antisymmetric flat-mirror periscopes. All three approaches yielded deep, broadband, mid-infrared nulls, but the deepest broadband nulls were obtained with the periscope architecture. In the periscope system, average null depths of 4x10(-5) were obtained with a 25% bandwidth, and 2x10(-5) with a 20% bandwidth, at a central wavelength of 9.5 mum. The best short term nulls at 20% bandwidth were approximately 9x10(-6), in line with error budget predictions and the limits of the current generation of hardware. PMID:19209197

  9. Preliminary results of the large experimental wind turbine phase of the national wind energy program

    NASA Technical Reports Server (NTRS)

    Thomas, R. L.; Sholes, J. E.

    1975-01-01

    A major phase of the wind energy program is the development of reliable wind turbines for supplying cost-competitive electrical energy. This paper discusses the preliminary results of two projects in this phase of the program. First an experimental 100 kW wind turbine design and its status are reviewed. Also discussed are the results of two parallel design studies for determining the configurations and power levels for wind turbines with minimum energy costs. These studies show wind energy costs of 7 to 1.5 c/kWH for wind turbines produced in quantities of 100 to 1000 a year and located at sites having average winds of 12 to 18 mph.

  10. Phase Equilibrium Experiments on Potential Lunar Core Compositions: Extension of Current Knowledge to Multi-Component (Fe-Ni-Si-S-C) Systems

    NASA Technical Reports Server (NTRS)

    Righter, K.; Pando, K.; Danielson, L.

    2014-01-01

    Numerous geophysical and geochemical studies have suggested the existence of a small metallic lunar core, but the composition of that core is not known. Knowledge of the composition can have a large impact on the thermal evolution of the core, its possible early dynamo creation, and its overall size and fraction of solid and liquid. Thermal models predict that the current temperature at the core-mantle boundary of the Moon is near 1650 K. Re-evaluation of Apollo seismic data has highlighted the need for new data in a broader range of bulk core compositions in the PT range of the lunar core. Geochemical measurements have suggested a more volatile-rich Moon than previously thought. And GRAIL mission data may allow much better constraints on the physical nature of the lunar core. All of these factors have led us to determine new phase equilibria experimental studies in the Fe-Ni-S-C-Si system in the relevant PT range of the lunar core that will help constrain the composition of Moon's core.

  11. Experimental data showing the thermal behavior of a flat roof with phase change material

    PubMed Central

    Tokuç, Ayça; Başaran, Tahsin; Yesügey, S. Cengiz

    2015-01-01

    The selection and configuration of building materials for optimal energy efficiency in a building require some assumptions and models for the thermal behavior of the utilized materials. Although the models for many materials can be considered acceptable for simulation and calculation purposes, the work for modeling the real time behavior of phase change materials is still under development. The data given in this article shows the thermal behavior of a flat roof element with a phase change material (PCM) layer. The temperature and energy given to and taken from the building element are reported. In addition the solid–liquid behavior of the PCM is tracked through images. The resulting thermal behavior of the phase change material is discussed and simulated in [1] A. Tokuç, T. Başaran, S.C. Yesügey, An experimental and numerical investigation on the use of phase change materials in building elements: the case of a flat roof in Istanbul, Build. Energy, vol. 102, 2015, pp. 91–104. PMID:26629490

  12. Experimental data showing the thermal behavior of a flat roof with phase change material.

    PubMed

    Tokuç, Ayça; Başaran, Tahsin; Yesügey, S Cengiz

    2015-12-01

    The selection and configuration of building materials for optimal energy efficiency in a building require some assumptions and models for the thermal behavior of the utilized materials. Although the models for many materials can be considered acceptable for simulation and calculation purposes, the work for modeling the real time behavior of phase change materials is still under development. The data given in this article shows the thermal behavior of a flat roof element with a phase change material (PCM) layer. The temperature and energy given to and taken from the building element are reported. In addition the solid-liquid behavior of the PCM is tracked through images. The resulting thermal behavior of the phase change material is discussed and simulated in [1] A. Tokuç, T. Başaran, S.C. Yesügey, An experimental and numerical investigation on the use of phase change materials in building elements: the case of a flat roof in Istanbul, Build. Energy, vol. 102, 2015, pp. 91-104.

  13. Phase 3 Oncology Clinical Trials in South Africa: Experimentation or Therapeutic Misconception?

    PubMed

    Malan, Tina; Moodley, Keymanthri

    2016-02-01

    Although clinical research in oncology is vital to improve current understanding of cancer and to validate new treatment options, voluntary informed consent is a critical component. Oncology research participants are a particularly vulnerable population; hence, therapeutic misconception often leads to ethical and legal challenges. We conducted a qualitative study administering semi-structured questionnaires on 29 adult, Phase 3, oncology clinical trial participants at three different private oncology clinical trial sites in South Africa. A descriptive content analysis was performed to identify perceptions of these participants regarding Phase 3 clinical trials. We found that most participants provided consent to be included in the trial for self-benefit. More than half of the participants had a poor understanding of Phase 3 clinical trials, and almost half the participants believed the clinical trial did not pose any significant risk to them. The word "hope" was used frequently by participants, displaying clear optimism with regard to the clinical trial and its outcome. This indicated that therapeutic misconception does occur in the South African oncology research setting and has the potential to lead to underestimation of the risks of a Phase 3 clinical trial. Emphasizing the experimental nature of a clinical trial during the consent process is critical to address therapeutic misconception in oncology research. PMID:27106890

  14. Experimental pressure-temperature phase diagram of boron: resolving the long-standing enigma

    PubMed Central

    Parakhonskiy, Gleb; Dubrovinskaia, Natalia; Bykova, Elena; Wirth, Richard; Dubrovinsky, Leonid

    2011-01-01

    Boron, discovered as an element in 1808 and produced in pure form in 1909, has still remained the last elemental material, having stable natural isotopes, with the ground state crystal phase to be unknown. It has been a subject of long-standing controversy, if α-B or β-B is the thermodynamically stable phase at ambient pressure and temperature. In the present work this enigma has been resolved based on the α-B-to- β-B phase boundary line which we experimentally established in the pressure interval of ∼4 GPa to 8 GPa and linearly extrapolated down to ambient pressure. In a series of high pressure high temperature experiments we synthesised single crystals of the three boron phases (α-B, β-B, and γ-B) and provided evidence of higher thermodynamic stability of α-B. Our work opens a way for reproducible synthesis of α-boron, an optically transparent direct band gap semiconductor with very high hardness, thermal and chemical stability. PMID:22355614

  15. Experimental data showing the thermal behavior of a flat roof with phase change material.

    PubMed

    Tokuç, Ayça; Başaran, Tahsin; Yesügey, S Cengiz

    2015-12-01

    The selection and configuration of building materials for optimal energy efficiency in a building require some assumptions and models for the thermal behavior of the utilized materials. Although the models for many materials can be considered acceptable for simulation and calculation purposes, the work for modeling the real time behavior of phase change materials is still under development. The data given in this article shows the thermal behavior of a flat roof element with a phase change material (PCM) layer. The temperature and energy given to and taken from the building element are reported. In addition the solid-liquid behavior of the PCM is tracked through images. The resulting thermal behavior of the phase change material is discussed and simulated in [1] A. Tokuç, T. Başaran, S.C. Yesügey, An experimental and numerical investigation on the use of phase change materials in building elements: the case of a flat roof in Istanbul, Build. Energy, vol. 102, 2015, pp. 91-104. PMID:26629490

  16. Experimental demonstration of electron longitudinal-phase-space linearization by shaping the photoinjector laser pulse.

    PubMed

    Penco, G; Danailov, M; Demidovich, A; Allaria, E; De Ninno, G; Di Mitri, S; Fawley, W M; Ferrari, E; Giannessi, L; Trovó, M

    2014-01-31

    Control of the electron-beam longitudinal-phase-space distribution is of crucial importance in a number of accelerator applications, such as linac-driven free-electron lasers, colliders and energy recovery linacs. Some longitudinal-phase-space features produced by nonlinear electron beam self- fields, such as a quadratic energy chirp introduced by geometric longitudinal wakefields in radio-frequency (rf) accelerator structures, cannot be compensated by ordinary tuning of the linac rf phases nor corrected by a single high harmonic accelerating cavity. In this Letter we report an experimental demonstration of the removal of the quadratic energy chirp by properly shaping the electron beam current at the photoinjector. Specifically, a longitudinal ramp in the current distribution at the cathode linearizes the longitudinal wakefields in the downstream linac, resulting in a flat electron current and energy distribution. We present longitudinal-phase-space measurements in this novel configuration compared to those typically obtained without longitudinal current shaping at the FERMI linac.

  17. Computer simulation and experimental study of transient processes in a single-phase voltage transformer

    NASA Astrophysics Data System (ADS)

    Kruzhaev, A. V.; Elagin, I. A.; Pavleino, M. A.; Dmitriev, V. A.; Chaly, A. M.

    2015-02-01

    We perform simulation and experimental investigation of transient processes emerging in a single-phase transformer when it is connected to the network. The transformer model constructed taking into account the saturation of the steel of the core differs from standard models in detailed accounting for the magnetic flux leakage, which is required, for example, for a correct description of inrush current. Universality of the model for the type of transformers under study is ensured by the allowance for eddy current losses and calculation of the magnetic hysteresis in the steel core. The latter makes it possible to estimate the effect of residual magnetization of the core on the form of a transient process, which is studied in detail. The methods for computing model parameters are described and its experimental verification is carried out.

  18. Controls-structures interaction guest investigator program: Overview and phase 1 experimental results and future plans

    NASA Technical Reports Server (NTRS)

    Smith-Taylor, Rudeen; Tanner, Sharon E.

    1993-01-01

    The NASA Controls-Structures Interaction (CSI) Guest Investigator program is described in terms of its support of the development of CSI technologies. The program is based on the introduction of CSI researchers from industry and academia to available test facilities for experimental validation of technologies and methods. Phase 1 experimental results are reviewed with attention given to their use of the Mini-MAST test facility and the facility for the Advance Control Evaluation of Structures. Experiments were conducted regarding the following topics: collocated/noncollocated controllers, nonlinear math modeling, controller design, passive/active suspension systems design, and system identification and fault isolation. The results demonstrate that significantly enhanced performance from the control techniques can be achieved by integrating knowledge of the structural dynamics under consideration into the approaches.

  19. Experimental analysis of beam pointing system based on liquid crystal optical phase array

    NASA Astrophysics Data System (ADS)

    Shi, Yubin; Zhang, Jianmin; Zhang, Zhen

    2016-06-01

    In this paper, we propose and demonstrate an elementary non-mechanical beam aiming and steering system with a single liquid crystal optical phase array (LC-OPA) and charge-coupled device (CCD). With the conventional method of beam steering control, the LC-OPA device can realize one dimensional beam steering continuously. An improved beam steering strategy is applied to realize two dimensional beam steering with a single LC-OPA. The whole beam aiming and steering system, including an LC-OPA and a retroreflective target, is controlled by the monitor. We test the feasibility of beam steering strategy both in one dimension and in two dimension at first, then the whole system is build up based on the improved strategy. The experimental results show that the max experimental pointing error is 56 µrad, and the average pointing error of the system is 19 µrad.

  20. Experimental approach to the microscopic phase-sensitive surface plasmon resonance biosensor

    NASA Astrophysics Data System (ADS)

    Zhang, Chonglei; Wang, Rong; Min, Changjun; Zhu, Siwei; Yuan, X.-C.

    2013-01-01

    We designed and proposed a microscopic configuration of wide-dynamic-range phase-sensitive surface plasmon resonance biosensor based on differential interferometry between focused radially polarized and azimuthally polarized cylindrical vector beams recently (R. Wang et al., Opt. Lett. 37, 2091 (2012)). In this Letter, we follow the simulation results up with experimental verifications with a sensitivity of 7.385 × 10-7refractive index unit (RIU)/0.1°. It is also verified that the dynamic range of this system could be as large as 0.35 RIU in principle, which is only confined by numerical aperture of the microscopic objective lens.

  1. Preliminary results of the large experimental wind turbine phase of the national wind energy program

    NASA Technical Reports Server (NTRS)

    Thomas, R. L.; Sholes, T.; Sholes, J. E.

    1975-01-01

    The preliminary results of two projects in the development phase of reliable wind turbines designed to supply cost-competitive electrical energy were discussed. An experimental 100 kW wind turbine design and its status are first reviewed. The results of two parallel design studies for determining the configurations and power levels for wind turbines with minimum energy costs are also discussed. These studies predict wind energy costs of 1.5 to 7 cents per kW-h for wind turbines produced in quantities of 100 to 1000 per year and located at sites having average winds of 12 to 18 mph.

  2. Experimental and computational thermochemical study and solid-phase structure of 5,5-dimethylbarbituric acid.

    PubMed

    Roux, María Victoria; Notario, Rafael; Foces-Foces, Concepción; Temprado, Manuel; Ros, Francisco; Emel'yanenko, Vladimir N; Verevkin, Sergey P

    2010-03-18

    This paper reports an experimental and computational thermochemical study on 5,5-dimethylbarbituric acid and the solid-phase structure of the compound. The value of the standard (p(o) = 0.1 MPa) molar enthalpy of formation in the gas phase at T = 298.15 K has been determined. The energy of combustion was measured by static bomb combustion calorimetry, and from the result obtained, the standard molar enthalpy of formation in the crystalline state at T = 298.15 K was calculated as -(706.4 +/- 2.2) kJ x mol(-1). The enthalpy of sublimation was determined using a transference (transpiration) method in a saturated NB(2) stream, and a value of the enthalpy of sublimation at T = 298.15 K was derived as (115.8 +/- 0.5) kJ x mol(-1). From these results a value of -(590.6 +/- 2.3) kJ x mol(-1) for the gas-phase enthalpy of formation at T = 298.15 K was determined. Theoretical calculations at the G3 level were performed, and a study on molecular and electronic structure of the compound has been carried out. Calculated enthalpies of formation are in reasonable agreement with the experimental value. 5,5-Dimethylbarbituric acid was characterized by single crystal X-ray diffraction analysis. In the crystal structure, N-H...O=C hydrogen bonds lead to the formation of ribbons connected further by weak C-H...O=C hydrogen bonds into a three-dimensional network. The molecular and supramolecular structures observed in the solid state were also investigated in the gas phase by DFT calculations. PMID:20180529

  3. Experimental and computational thermochemical study and solid-phase structure of 5,5-dimethylbarbituric acid.

    PubMed

    Roux, María Victoria; Notario, Rafael; Foces-Foces, Concepción; Temprado, Manuel; Ros, Francisco; Emel'yanenko, Vladimir N; Verevkin, Sergey P

    2010-03-18

    This paper reports an experimental and computational thermochemical study on 5,5-dimethylbarbituric acid and the solid-phase structure of the compound. The value of the standard (p(o) = 0.1 MPa) molar enthalpy of formation in the gas phase at T = 298.15 K has been determined. The energy of combustion was measured by static bomb combustion calorimetry, and from the result obtained, the standard molar enthalpy of formation in the crystalline state at T = 298.15 K was calculated as -(706.4 +/- 2.2) kJ x mol(-1). The enthalpy of sublimation was determined using a transference (transpiration) method in a saturated NB(2) stream, and a value of the enthalpy of sublimation at T = 298.15 K was derived as (115.8 +/- 0.5) kJ x mol(-1). From these results a value of -(590.6 +/- 2.3) kJ x mol(-1) for the gas-phase enthalpy of formation at T = 298.15 K was determined. Theoretical calculations at the G3 level were performed, and a study on molecular and electronic structure of the compound has been carried out. Calculated enthalpies of formation are in reasonable agreement with the experimental value. 5,5-Dimethylbarbituric acid was characterized by single crystal X-ray diffraction analysis. In the crystal structure, N-H...O=C hydrogen bonds lead to the formation of ribbons connected further by weak C-H...O=C hydrogen bonds into a three-dimensional network. The molecular and supramolecular structures observed in the solid state were also investigated in the gas phase by DFT calculations.

  4. 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.

  5. Acute phase response in two consecutive experimentally induced E. coli intramammary infections in dairy cows

    PubMed Central

    Suojala, Leena; Orro, Toomas; Järvinen, Hanna; Saatsi, Johanna; Pyörälä, Satu

    2008-01-01

    Background Acute phase proteins haptoglobin (Hp), serum amyloid A (SAA) and lipopolysaccharide binding protein (LBP) have suggested to be suitable inflammatory markers for bovine mastitis. The aim of the study was to investigate acute phase markers along with clinical parameters in two consecutive intramammary challenges with Escherichia coli and to evaluate the possible carry-over effect when same animals are used in an experimental model. Methods Mastitis was induced with a dose of 1500 cfu of E. coli in one quarter of six cows and inoculation repeated in another quarter after an interval of 14 days. Concentrations of acute phase proteins haptoglobin (Hp), serum amyloid A (SAA) and lipopolysaccharide binding protein (LBP) were determined in serum and milk. Results In both challenges all cows became infected and developed clinical mastitis within 12 hours of inoculation. Clinical disease and acute phase response was generally milder in the second challenge. Concentrations of SAA in milk started to increase 12 hours after inoculation and peaked at 60 hours after the first challenge and at 44 hours after the second challenge. Concentrations of SAA in serum increased more slowly and peaked at the same times as in milk; concentrations in serum were about one third of those in milk. Hp started to increase in milk similarly and peaked at 36–44 hours. In serum, the concentration of Hp peaked at 60–68 hours and was twice as high as in milk. LBP concentrations in milk and serum started to increase after 12 hours and peaked at 36 hours, being higher in milk. The concentrations of acute phase proteins in serum and milk in the E. coli infection model were much higher than those recorded in experiments using Gram-positive pathogens, indicating the severe inflammation induced by E. coli. Conclusion Acute phase proteins would be useful parameters as mastitis indicators and to assess the severity of mastitis. If repeated experimental intramammary induction of the same animals

  6. Liquid-vapor equilibrium in the 2-propanol-hexane system

    SciTech Connect

    Trokhin, V.E.; Nechaeva, G.Yu.; Semenov, V.A.

    1995-03-10

    Experimental results on the liquid-vapor phase equilibrium at 745 nm in the 2-propanol-hexane binary system have been presented. These data are necessary to determine the parameters of the azeotropic separation of excessive 2-propanol while obtaining trimethylisopropoxysilane. 6 refs., 1 fig., 1 tab.

  7. Experimental Determination of Mechanisms and Rates of Fe-Mg Exchange Between Spinel Grains Mediated by a Fluid Phase

    NASA Astrophysics Data System (ADS)

    Mueller, T.; Dohmen, R.; Chakraborty, S.

    2008-12-01

    The overall mechanism and kinetics of mineral reactions results from a complex interaction of several processes such as surface reaction kinetics, volume diffusion and net transfer. In order to quantify the kinetics of reactions involving multiple phases in multicomponent systems, it is necessary to understand and characterize the nature and rates of each of these processes. Most laboratory experiments up to now have focused on kinetics of reactions where the reactants and products are in direct physical contact with each other. However, there is abundant textural evidence in rocks that reactions occurred between mineral grains that are physically separated from each other, frequently mediated by a fluid phase. We have devised an experimental setup to study the mechanism and kinetics of such reactions in the laboratory. Polished single crystals of two spinels (synthetic MgAl2O4 and a natural spinel with 44 mol% Hercynite component), 2mm on a side, were placed in a gold capsule (length: 2cm, diameter: 4mm) separated from each other by a 5mm long tube of Au or alumina. The capsule was welded shut after adding distilled water (80-100μl). Such capsules were annealed (2 Kbar, 700-750°C, up to 21 hours) in hydrothermal cold seal vessels. After annealing the crystals were cleaned in an ultrasonic bath in order to rinse them of possible quench products. The surfaces were examined optically and near surface chemistry was determined using Rutherford Backscattering Spectroscopy (RBS). We observe time dependent changes in the morphology as well as the chemistry of the crystals, as follows: After short times, the surface of the Mg spinel shows scattered etch pits while terraces form on the Fe spinel. After longer anneals, the etch pits disappear and the surface of the Mg spinels appear polished. Surface compositions are found to be different, depending on whether a Au or alumina separator was used in the experiments. The Fe rich spinel composition remains unchanged whereas

  8. Under What Conditions Can Equilibrium Gas-Particle Partitioning Be Expected to Hold in the Atmosphere?

    PubMed

    Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C; Seinfeld, John H

    2015-10-01

    The prevailing treatment of secondary organic aerosol formation in atmospheric models is based on the assumption of instantaneous gas-particle equilibrium for the condensing species, yet compelling experimental evidence indicates that organic aerosols can exhibit the properties of highly viscous, semisolid particles, for which gas-particle equilibrium may be achieved slowly. The approach to gas-particle equilibrium partitioning is controlled by gas-phase diffusion, interfacial transport, and particle-phase diffusion. Here we evaluate the controlling processes and the time scale to achieve gas-particle equilibrium as a function of the volatility of the condensing species, its surface accommodation coefficient, and its particle-phase diffusivity. For particles in the size range of typical atmospheric organic aerosols (∼50-500 nm), the time scale to establish gas-particle equilibrium is generally governed either by interfacial accommodation or particle-phase diffusion. The rate of approach to equilibrium varies, depending on whether the bulk vapor concentration is constant, typical of an open system, or decreasing as a result of condensation into the particles, typical of a closed system.

  9. Experimental demonstration of all optical XOR and XNOR gates for differential phase modulated data

    NASA Astrophysics Data System (ADS)

    Kakarla, Ravikiran; Venkitesh, Deepa

    2014-05-01

    All optical logic gates play a key role in implementing an optically transparent network where the node functionalities are performed in the optical domain to reduce latency and power consumption. In this paper we present the experimental demonstration and details of optimization of all optical XOR/ XNOR gate using four-wave mixing (FWM) in Semiconductor Optical Amplifier (SOA) for 10 Gbps Differential Phase Shift Keyed (DPSK) data. Two DPSK modulated signals at carrier frequencies ω1 and ω2, phases ϕ1and ϕ2and a continuous wave pump at frequency ωCW and phase ϕCW are allowed to undergo FWM in a non-linear SOA to generate additional frequency components. The phase of the generated FWM idler corresponding to the frequency ω1+ ω2-ωCW given by ϕ1+ ϕ2- CW corresponds to the XOR operation in DPSK format. Light from a DFB and tunable laser source (TLS) are combined and phase-modulated using a pseudo-random bit sequence. The bit sequences in the two carrier wavelengths are separated in time by propagating through a sufficient length of SMF; the data is combined with a CW pump from a tunable laser and allowed to undergo non-degenerate FWM in a nonlinear SOA. The relative spacing between the pump and the signal wavelengths and their polarization states are optimized to yield maximum conversion efficiency in the desired idler. The XOR output is further propagated through a delay-line interferometer (DLI) to obtain XOR and XNOR outputs in the two ports of the DLI, in the OOK format. Extinction ratio and Contrast ratio of better than 7.2 dB and 10.6 dB respectively for the XNOR gate and 6.8 dB and 7.5 dB for the XOR gaterespectively.

  10. Experimental Validation of a Neuro-Fuzzy Approach to Phasing the SIBOA Segmented Mirror Testbed

    NASA Technical Reports Server (NTRS)

    Olivier, Philip D.

    2002-01-01

    NASA is preparing to launch the Next Generation Space Telescope (NGST). This telescope will be larger than the Hubble Space Telescope, be launched on an Atlas missile rather than the Space Shuttle, have a segmented primary mirror, and be placed in a higher orbit. All these differences pose significant challenges. This effort addresses the challenge of aligning the segments of the primary mirror during the initial deployment. The segments need to piston values aligned to within one tenth of a wavelength. The present study considers using a neuro-fuzzy model of the Fraunhofer diffraction theory. The intention of the current study was to experimentally verify the algorithm derived earlier. The experimental study was to be performed on the SIBOA (Systematic Image Based Optical Alignment) test bed. Unfortunately the hardware/software for SIBOA was not ready by the end of the study period. We did succeed in capturing several images of two stacked segments with various relative phases. These images can be used to calibrate the algorithm for future implementation. This effort is a continuation of prior work. The basic effort involves developing a closed loop control algorithm to phase a segmented mirror test bed (SIBOA). The control algorithm is based on a neuro-fuzzy model of SIBOA and incorporates nonlinear observers built from observer banks. This effort involves implementing the algorithm on the SIBOA test bed.

  11. Numerical and Experimental Analysis on Inorganic Phase Change Material Usage in Construction

    NASA Astrophysics Data System (ADS)

    Muthuvel, S.; Saravanasankar, S.; Sudhakarapandian, R.; Muthukannan, M.

    2014-12-01

    This work demonstrates the significance of Phase Change Material (PCM) in the construction of working sheds and product storage magazines in fireworks industries to maintain less temperature variation by passive cooling. The inorganic PCM, namely Calcium Chloride Hexahydrate (CCH) is selected in this study. First, the performance of two models with inbuilt CCH was analysed, using computational fluid dynamics. A significant change in the variation of inner wall temperature was observed, particularly during the working hours. This is mainly due to passive cooling, where the heat transfer from the surroundings to the room is partially used for the phase change from solid to liquid. The experiment was carried out by constructing two models, one with PCM packed in hollow brick walls and roof, and the other one as a conventional construction. The experimental results show that the temperature of the room got significantly reduced up to 7 °C. The experimental analysis results had good agreement with the numerical analysis results, and this reveals the advantage of the PCM in the fireworks industry construction.

  12. A comparison of the gas phase acidities of phospholipid headgroups: experimental and computational studies.

    PubMed

    Thomas, Michael C; Mitchell, Todd W; Blanksby, Stephen J

    2005-06-01

    Proton-bound dimers consisting of two glycerophospholipids with different headgroups were prepared using negative ion electrospray ionization and dissociated in a triple quadrupole mass spectrometer. Analysis of the tandem mass spectra of the dimers using the kinetic method provides, for the first time, an order of acidity for the phospholipid classes in the gas phase of PE < PA < PG < PS < PI. Hybrid density functional calculations on model phospholipids were used to predict the absolute deprotonation enthalpies of the phospholipid classes from isodesmic proton transfer reactions with phosphoric acid. The computational data largely support the experimental acidity trend, with the exception of the relative acidity ranking of the two most acidic phospholipid species. Possible causes of the discrepancy between experiment and theory are discussed and the experimental trend is recommended. The sequence of gas phase acidities for the phospholipid headgroups is found to (1) have little correlation with the relative ionization efficiencies of the phospholipid classes observed in the negative ion electrospray process, and (2) correlate well with fragmentation trends observed upon collisional activation of phospholipid [M - H](-) anions. PMID:15907707

  13. 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.

  14. Significant Contribution of Mouse Mast Cell Protease 4 in Early Phases of Experimental Autoimmune Encephalomyelitis

    PubMed Central

    Gharagozloo, Marjan; Mahmoud, Shaimaa; Gris, Denis

    2016-01-01

    Experimental autoimmune encephalomyelitis (EAE) is a mouse model that reproduces cardinal signs of clinical, histopathological, and immunological features found in Multiple Sclerosis (MS). Mast cells are suggested to be involved in the main inflammatory phases occurring during EAE development, possibly by secreting several autacoids and proteases. Among the latter, the chymase mouse mast cell protease 4 (mMCP-4) can contribute to the inflammatory response by producing endothelin-1 (ET-1). The aim of this study was to determine the impact of mMCP-4 on acute inflammatory stages in EAE. C57BL/6 wild type (WT) or mMCP-4 knockout (KO) mice were immunized with MOG35–55 plus complete Freund's adjuvant followed by pertussis toxin. Immunized WT mice presented an initial acute phase characterized by progressive increases in clinical score, which were significantly reduced in mMCP-4 KO mice. In addition, higher levels of spinal myelin were found in mMCP-4 KO as compared with WT mice. Finally, whereas EAE triggered significant increases in brain levels of mMCP-4 mRNA and immunoreactive ET-1 in WT mice, the latter peptide was reduced to basal levels in mMCP-4 KO congeners. Together, the present study supports a role for mMCP-4 in the early inflammatory phases of the disease in a mouse model of MS. PMID:27610007

  15. Significant Contribution of Mouse Mast Cell Protease 4 in Early Phases of Experimental Autoimmune Encephalomyelitis.

    PubMed

    Desbiens, Louisane; Lapointe, Catherine; Gharagozloo, Marjan; Mahmoud, Shaimaa; Pejler, Gunnar; Gris, Denis; D'Orléans-Juste, Pedro

    2016-01-01

    Experimental autoimmune encephalomyelitis (EAE) is a mouse model that reproduces cardinal signs of clinical, histopathological, and immunological features found in Multiple Sclerosis (MS). Mast cells are suggested to be involved in the main inflammatory phases occurring during EAE development, possibly by secreting several autacoids and proteases. Among the latter, the chymase mouse mast cell protease 4 (mMCP-4) can contribute to the inflammatory response by producing endothelin-1 (ET-1). The aim of this study was to determine the impact of mMCP-4 on acute inflammatory stages in EAE. C57BL/6 wild type (WT) or mMCP-4 knockout (KO) mice were immunized with MOG35-55 plus complete Freund's adjuvant followed by pertussis toxin. Immunized WT mice presented an initial acute phase characterized by progressive increases in clinical score, which were significantly reduced in mMCP-4 KO mice. In addition, higher levels of spinal myelin were found in mMCP-4 KO as compared with WT mice. Finally, whereas EAE triggered significant increases in brain levels of mMCP-4 mRNA and immunoreactive ET-1 in WT mice, the latter peptide was reduced to basal levels in mMCP-4 KO congeners. Together, the present study supports a role for mMCP-4 in the early inflammatory phases of the disease in a mouse model of MS. PMID:27610007

  16. Significant Contribution of Mouse Mast Cell Protease 4 in Early Phases of Experimental Autoimmune Encephalomyelitis

    PubMed Central

    Gharagozloo, Marjan; Mahmoud, Shaimaa; Gris, Denis

    2016-01-01

    Experimental autoimmune encephalomyelitis (EAE) is a mouse model that reproduces cardinal signs of clinical, histopathological, and immunological features found in Multiple Sclerosis (MS). Mast cells are suggested to be involved in the main inflammatory phases occurring during EAE development, possibly by secreting several autacoids and proteases. Among the latter, the chymase mouse mast cell protease 4 (mMCP-4) can contribute to the inflammatory response by producing endothelin-1 (ET-1). The aim of this study was to determine the impact of mMCP-4 on acute inflammatory stages in EAE. C57BL/6 wild type (WT) or mMCP-4 knockout (KO) mice were immunized with MOG35–55 plus complete Freund's adjuvant followed by pertussis toxin. Immunized WT mice presented an initial acute phase characterized by progressive increases in clinical score, which were significantly reduced in mMCP-4 KO mice. In addition, higher levels of spinal myelin were found in mMCP-4 KO as compared with WT mice. Finally, whereas EAE triggered significant increases in brain levels of mMCP-4 mRNA and immunoreactive ET-1 in WT mice, the latter peptide was reduced to basal levels in mMCP-4 KO congeners. Together, the present study supports a role for mMCP-4 in the early inflammatory phases of the disease in a mouse model of MS.

  17. UNCERTAINTY IN PHASE ARRIVAL TIME PICKS FOR REGIONAL SEISMIC EVENTS: AN EXPERIMENTAL DESIGN

    SciTech Connect

    A. VELASCO; ET AL

    2001-02-01

    The detection and timing of seismic arrivals play a critical role in the ability to locate seismic events, especially at low magnitude. Errors can occur with the determination of the timing of the arrivals, whether these errors are made by automated processing or by an analyst. One of the major obstacles encountered in properly estimating travel-time picking error is the lack of a clear and comprehensive discussion of all of the factors that influence phase picks. This report discusses possible factors that need to be modeled to properly study phase arrival time picking errors. We have developed a multivariate statistical model, experimental design, and analysis strategy that can be used in this study. We have embedded a general form of the International Data Center(IDC)/U.S. National Data Center (USNDC) phase pick measurement error model into our statistical model. We can use this statistical model to optimally calibrate a picking error model to regional data. A follow-on report will present the results of this analysis plan applied to an implementation of an experiment/data-gathering task.

  18. Time aspects of the European Complement to GPS: Continental and transatlantic experimental phases

    NASA Technical Reports Server (NTRS)

    Uhrich, Pierre J. M.; Juompan, B.; Tourde, R.; Brunet, M.; Dutrey, J.-F.

    1995-01-01

    The CNES project of a European Complement to GPS (CE-GPS) is conceived to fulfill the needs of Civil Aviation for a non-precise approach phase with GPS as sole navigation means. This generates two missions: a monitoring mission - alarm of failure - ,and a navigation mission - generating a GPS-like signal on board the geostationary satellites. The host satellites will be the Inmarsat constellation. The CE-GPS missions lead to some time requirements, mainly the accuracy of GPS time restitution and of monitoring clock synchronization. To demonstrate that the requirements of the CE-GPS could be achieved, including the time aspects, an experiment has been scheduled over the Last two years, using a part of the Inmarsat II F-2 payload and specially designed ground stations based on 10 channels GPS receivers. This paper presents a review of the results obtained during the continental phase of the CE-GPS experiment with two stations in France, along with some experimental results obtained during the transatlantic phase (three stations in France, French Guyana, and South Africa). It describes the synchronization of the monitoring clocks using the GPS Common-view or the C- to L-Band transponder of the Inmarsat satellite, with an estimated accuracy better than 10 ns (1 sigma).

  19. Thermal management of Li-ion battery with phase change material for electric scooters: experimental validation

    NASA Astrophysics Data System (ADS)

    Khateeb, Siddique A.; Amiruddin, Shabab; Farid, Mohammed; Selman, J. Robert; Al-Hallaj, Said

    This work reports the laboratory test results of a Li-ion battery designed for electric scooter applications. Four different modes of heat dissipation were investigated in this experimental study: (1) natural convection cooling; (2) presence of aluminum foam heat transfer matrix; (3) use of phase change material (PCM); and (4) combination of aluminum foam and PCM. The objective of using the PCM is to lower the temperature rise of the Li-ion cells and create a uniform temperature distribution in the battery module. This is clearly justified looking at the experimental results presented in this work. The use of high thermal conductivity aluminum foam in the voids between the cells reduces the temperature rise of the Li-ion cells but is insufficient when operated in high ambient temperature such as those usually occur in summer. The use of aluminum foam with PCM causes a significant temperature drop of about 50% compared to the first case of no thermal management. It also provides uniform temperature distribution within the battery module, which is important for the efficient performance of the cells used. The laboratory results were modeled using a 2-D thermal model accounting for the four different modes of heat dissipation and good agreement was obtained between the simulation and experimental results.

  20. Computational/Experimental Aeroheating Predictions for X-33. Phase 2; Vehicle

    NASA Technical Reports Server (NTRS)

    Hamilton, H. Harris, II; Weilmuenster, K. James; Horvath, Thomas J.; Berry, Scott A.

    1998-01-01

    Laminar and turbulent heating-rate calculations from an "engineering" code and laminar calculations from a "benchmark" Navier-Stokes code are compared with experimental wind-tunnel data obtained on several candidate configurations for the X-33 Phase 2 flight vehicle. The experimental data were obtained at a Mach number of 6 and a freestream Reynolds number ranging from 1 to 8 x 10(exp 6)/ft. Comparisons are presented along the windward symmetry plane and in a circumferential direction around the body at several axial stations at angles of attack from 20 to 40 deg. The experimental results include both laminar and turbulent flow. For the highest angle of attack some of the measured heating data exhibited a "non-laminar" behavior which caused the heating to increase above the laminar level long before "classical" transition to turbulent flow was observed. This trend was not observed at the lower angles of attack. When the flow was laminar, both codes predicted the heating along the windward symmetry plane reasonably well but under-predicted the heating in the chine region. When the flow was turbulent the LATCH code accurately predicted the measured heating rates. Both codes were used to calculate heating rates over the X-33 vehicle at the peak heating point on the design trajectory and they were found to be in very good agreement over most of the vehicle windward surface.

  1. Biodegradation kinetics of naphthalene in nonaqueous phase liquid-water mixed batch systems: Comparison of model predictions and experimental results

    SciTech Connect

    Ghoshal, S.; Luthy, R.G.

    1998-02-05

    A model is formulated to describe dissolution of naphthalene from an insoluble nonaqueous phase liquid (NAPL) and its subsequent biodegradation in the aqueous phase in completely mixed batch reactors. The physicochemical processes of equilibrium partitioning and mass transfer of naphthalene between the NAPL and aqueous phases were incorporated into the model. Biodegradation kinetics were described by Monod`s microbial growth kinetic model, modified to account for the inhibitory effects of 1,2-naphthoquinone formed during naphthalene degradation under certain conditions. System parameters and biokinetic coefficients pertinent to the NAPL-water systems were determined either by direct measurement or from nonlinear regression of the naphthalene mineralization profiles obtained from batch reactor tests with two-component NAPLs comprised of naphthalene and heptamethylnonane. The NAPLs contained substantial mass of naphthalene, and naphthalene biodegradation kinetics were evaluated over the time required for near complete depletion of naphthalene from the NAPL.

  2. Experimental and numerical comparison of extractive and in situ laser measurements of non-equilibrium carbon monoxide in lean-premixed natural gas combustion

    SciTech Connect

    Nguyen, Q.V.; Edgar, B.L.; Dibble, R.W.; Gulati, A.

    1995-02-01

    Measurements of carbon monoxide (CO) in the high-temperature combustion product stream of an atmospheric pressure, lean-premixed combustion, natural gas reactor were obtained using line-of-sight tunable diode laser absorption and extractive probe sampling in conjunction with nondispersive infrared analyzers over various equivalence ratios and flow residence times. The measurements are compared with (1) a numerical model using comprehensive chemical kinetics for methane combustion in conjunction with perfectly stirred reactor (PSR) and plug-flow reactor (PFR) modeling approaches, and (2) chemical equilibrium at the measured temperatures. Temperatures ranging from 1,500 to 2,000 K were measured using a radiation corrected thermocouple and also by a diode laser thermometry technique. The laser based in situ measurements of CO concentration ranged from 50 to 5,000 ppm depending on the equivalence ratio and flow residence time. Results of the numerical model were consistent with the laser-based measurements. The extractive probe measurements were found to be as much as 10 times less than the laser-based measurements. However, laser and probe measurements for fuel-rich equivalence ratios agreed. In an effort to improve the performance of extractive sampling probes, the authors tested several aerodynamic quench probe designs. They were unable to achieve an aerodynamic quench of the CO in a high-temperature combustion product stream. A model of the sampling probe as a PFR indicates that extractive sampling of [CO] is increasingly inaccurate at gas temperatures above 1,000 K.

  3. Modelling non-equilibrium secondary organic aerosol formation and evaporation with the aerosol dynamics, gas- and particle-phase chemistry kinetic multilayer model ADCHAM

    SciTech Connect

    Roldin, P.; Eriksson, A. C.; Nordin, E. Z.; Hermansson, E.; Mogensen, Ditte; Rusanen, A.; Boy, Michael; Swietlicki, E.; Svenningsson, Birgitta; Zelenyuk, Alla; Pagels, J.

    2014-08-11

    We have developed the novel Aerosol Dynamics, gas- and particle- phase chemistry model for laboratory CHAMber studies (ADCHAM). The model combines the detailed gas phase Master Chemical Mechanism version 3.2, an aerosol dynamics and particle phase chemistry module (which considers acid catalysed oligomerization, heterogeneous oxidation reactions in the particle phase and non-ideal interactions between organic compounds, water and inorganic ions) and a kinetic multilayer module for diffusion limited transport of compounds between the gas phase, particle surface and particle bulk phase. In this article we describe and use ADCHAM to study: 1) the mass transfer limited uptake of ammonia (NH3) and formation of organic salts between ammonium (NH4+) and carboxylic acids (RCOOH), 2) the slow and almost particle size independent evaporation of α-pinene secondary organic aerosol (SOA) particles, and 3) the influence of chamber wall effects on the observed SOA formation in smog chambers.

  4. Thermodynamics and Kinetics of Chemical Equilibrium in Solution.

    ERIC Educational Resources Information Center

    Leenson, I. A.

    1986-01-01

    Discusses theory of thermodynamics of the equilibrium in solution and dissociation-dimerization kinetics. Describes experimental procedure including determination of molar absorptivity and equilibrium constant, reaction enthalpy, and kinetics of the dissociation-dimerization reaction. (JM)

  5. Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy.

    PubMed

    Goubet, Manuel; Soulard, Pascale; Pirali, Olivier; Asselin, Pierre; Réal, Florent; Gruet, Sébastien; Huet, Thérèse R; Roy, Pascale; Georges, Robert

    2015-03-21

    Survey jet-cooled spectra of acetic acid have been recorded in the infrared region (200-4000 cm(-1)) over a wide range of expansion conditions. From the variations of the relative intensities of the signals, vibrational transitions have been assigned unambiguously to the trans-monomer and cyclic-dimer. The IR-active fundamental frequencies have been determined at the instrumental accuracy of 0.5 cm(-1). This analysis of the jet-cooled spectra supported by electronic structure calculations permitted us to characterize the trans-monomer/cyclic-dimer equilibrium. From static cell spectra at 298 K, variations of the molar fractions ratio as a function of the total pressure were used to estimate the equilibrium constant and the Gibbs free energy of dimerization at 298 K. The very good agreement with the literature data shows that the present method is able to produce, from a single study, a free energy value as reliable as the one obtained from a large collection of data. In addition, the semi-empirical free energy value was used to estimate the accuracy of electronic structure calculations and in turn the accuracy of the derived useful information such as the dissociation energy of the complex (i.e. the strength of the hydrogen bonds) or the relative energies within the conformational landscape.

  6. 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

  7. An Experimental Evaluation of Programed Instruction as One of Two Review Techniques for Two-Year College Students Concerned with Solving Acid-Base Chemical Equilibrium Problems.

    ERIC Educational Resources Information Center

    Sharon, Jared Bear

    The major purpose of this study was to design and evaluate a programed instructional unit for a first year college chemistry course. The topic of the unit was the categorization and solution of acid-base equilibria problems. The experimental programed instruction text was used by 41 students and the fifth edition of Schaum's Theory and Problems of…

  8. Alkali exchange equilibria between a silicate melt and coexisting magmatic volatile phase: an experimental study at 800°C and 100 MPa

    NASA Astrophysics Data System (ADS)

    Frank, Mark R.; Candela, Philip A.; Piccoli, Philip M.

    2003-04-01

    Many experimental studies have been performed to evaluate the composition of coexisting silicate melts and magmatic volatile phases (MVP). However, few studies have attempted to define the relationship between melt chemistry and the acidity of a chloride-bearing fluid. Here we report data on melt composition as a function of the HCl concentration of coexisting brines. We performed 35 experimental runs with a NaCl-KCl-HCl-H 2O brine (70 wt% NaCl [equivalent])-silicate melt (starting composition of Qtz 0.38Ab 0.33Or 0.29, anhydrous) assemblage at 800°C and 100 MPa. We determined an apparent equilibrium constant K 'meas (K, Na) =( C Nam× C KClb)/( C NaClb× C Km) for the equilibrium NaCl b+Σ K m=Σ Na m+ KCl b, (where CKClb, CNaClb, CKm, and CNam are total concentrations of potassium and sodium chloride in the brine, and potassium and sodium in the melt, respectively) as a function of the HCl concentration in the brine (C HClb). Although K' meas (K, Na) was not affected by variations in KCl/NaCl of the brine, it did vary inversely with C HClb. The relationship is given by K 'meas (K, Na) = K 'ex (K, Na) + a/C HClb [where C HClb is in wt% and a = 0.03; K' ex (K, Na) = 0.40 ± 0.03 (1σ) and represents the exchange of model sodium and potassium between chloride components in the brine and the aluminate components (NaAlO 2 and KAlO 2) in the melt. This empirical result will be discussed in light of a structural hypothesis; however, validation of the model awaits determinations based on spectroscopy or transport properties-thermodynamic relations alone cannot be used as evidence of structure. The form of this equation is consistent with a model wherein sodium is present in the melt as both sodium aluminate and sodium hydroxide components, and HCl reacts with the NaOH component in the melt to produce NaCl and H 2O. The correlation between fugacity of H 2O ( fH 2Osys), model NaOH m/ΣNa m, aluminum saturation index (ASI), and the ratio (HCl/NaCl) b of an exsolving MVP is

  9. Experimental study on bi-phase flow Air-Oil in Water Emulsion

    NASA Astrophysics Data System (ADS)

    Arnone, Davide; Poesio, Pietro

    2015-11-01

    Bi-phase slug flow oil-in-water emulsion [5%-20%] and air through a horizontal pipe (inner diameter 22mm) is experimentally studied. A test with water and air has been performed as comparison. First we create and analyze the flow pattern map to identify slug flow liquid and air inlet conditions. Flow maps are similar for all the used liquid. A video analysis procedure using an high speed camera has been created to obtain all the characteristics of unit slugs: slug velocity, slug length, bubble velocity, bubbles length and slug frequency. We compare translational velocity and frequency with models finding a good agreement. We calculate the pdfs of the lengths to find the correlations between mean values and STD on different air and liquid superficial velocities. We also perform pressure measurements along the pipe. We conclude that the percentage of oil-in- water has no influence on results in terms of velocity, lengths, frequency and pressure drop.

  10. Experimental study on the performance characteristics of an enhanced two-phase loop thermosyphon

    NASA Astrophysics Data System (ADS)

    Ziapour, Behrooz M.; Baygan, Majid; Mohammadnia, Ali

    2015-10-01

    A two-phase loop thermosyphon (TPLT) is an apparatus for heat transmission from the hot section of system (evaporator) to the cold part (condenser), with relatively small temperature differences. The setup used in this study consists of a TPLT, including evaporator, riser, an advanced condenser and downcomer. The condenser inlet has a nozzle. The steam rises from evaporator, flows through the nozzle and sprays on a vertical copper surface inside the condenser. To cool the copper sheet, then a cooler system was installed rear of it. The experimental tests were performed for presence of the nozzle and without it. The results showed that the TPLT efficiency increases for the modified condenser using nozzle. Also, the overall heat transfer coefficient of TPLT is enhanced by the nozzle. In the case of the nozzle with distance of 13 mm from copper sheet, and T e, sat > 55 °C, the value of suddenly increased.

  11. Experimental validation of an 8 element EMAT phased array probe for longitudinal wave generation

    NASA Astrophysics Data System (ADS)

    Le Bourdais, Florian; Marchand, Benoit

    2015-03-01

    Sodium cooled Fast Reactors (SFR) use liquid sodium as a coolant. Liquid sodium being opaque, optical techniques cannot be applied to reactor vessel inspection. This makes it necessary to develop alternative ways of assessing the state of the structures immersed in the medium. Ultrasonic pressure waves are well suited for inspection tasks in this environment, especially using pulsed electromagnetic acoustic transducers (EMAT) that generate the ultrasound directly in the liquid sodium. The work carried out at CEA LIST is aimed at developing phased array EMAT probes conditioned for reactor use. The present work focuses on the experimental validation of a newly manufactured 8 element probe which was designed for beam forming imaging in a liquid sodium environment. A parametric study is carried out to determine the optimal setup of the magnetic assembly used in this probe. First laboratory tests on an aluminium block show that the probe has the required beam steering capabilities.

  12. Experimental demonstration of quantum digital signatures using phase-encoded coherent states of light

    PubMed Central

    Clarke, Patrick J.; Collins, Robert J.; Dunjko, Vedran; Andersson, Erika; Jeffers, John; Buller, Gerald S.

    2012-01-01

    Digital signatures are frequently used in data transfer to prevent impersonation, repudiation and message tampering. Currently used classical digital signature schemes rely on public key encryption techniques, where the complexity of so-called ‘one-way' mathematical functions is used to provide security over sufficiently long timescales. No mathematical proofs are known for the long-term security of such techniques. Quantum digital signatures offer a means of sending a message, which cannot be forged or repudiated, with security verified by information-theoretical limits and quantum mechanics. Here we demonstrate an experimental system, which distributes quantum signatures from one sender to two receivers and enables message sending ensured against forging and repudiation. Additionally, we analyse the security of the system in some typical scenarios. Our system is based on the interference of phase-encoded coherent states of light and our implementation utilizes polarization-maintaining optical fibre and photons with a wavelength of 850 nm. PMID:23132024

  13. Experimental validation of an 8 element EMAT phased array probe for longitudinal wave generation

    SciTech Connect

    Le Bourdais, Florian Marchand, Benoit

    2015-03-31

    Sodium cooled Fast Reactors (SFR) use liquid sodium as a coolant. Liquid sodium being opaque, optical techniques cannot be applied to reactor vessel inspection. This makes it necessary to develop alternative ways of assessing the state of the structures immersed in the medium. Ultrasonic pressure waves are well suited for inspection tasks in this environment, especially using pulsed electromagnetic acoustic transducers (EMAT) that generate the ultrasound directly in the liquid sodium. The work carried out at CEA LIST is aimed at developing phased array EMAT probes conditioned for reactor use. The present work focuses on the experimental validation of a newly manufactured 8 element probe which was designed for beam forming imaging in a liquid sodium environment. A parametric study is carried out to determine the optimal setup of the magnetic assembly used in this probe. First laboratory tests on an aluminium block show that the probe has the required beam steering capabilities.

  14. Experimental instrumentation system for the Phased Array Mirror Extendible Large Aperture (PAMELA) test program

    NASA Technical Reports Server (NTRS)

    Boykin, William H., Jr.

    1993-01-01

    Adaptive optics are used in telescopes for both viewing objects with minimum distortion and for transmitting laser beams with minimum beam divergence and dance. In order to test concepts on a smaller scale, NASA MSFC is in the process of setting up an adaptive optics test facility with precision (fraction of wavelengths) measurement equipment. The initial system under test is the adaptive optical telescope called PAMELA (Phased Array Mirror Extendible Large Aperture). Goals of this test are: assessment of test hardware specifications for PAMELA application and the determination of the sensitivities of instruments for measuring PAMELA (and other adaptive optical telescopes) imperfections; evaluation of the PAMELA system integration effort and test progress and recommended actions to enhance these activities; and development of concepts and prototypes of experimental apparatuses for PAMELA.

  15. Experimental and Numerical Study of Pore-Scale Multi-Phase Flow Dynamics

    NASA Astrophysics Data System (ADS)

    Tartakovsky, A. M.; Ling, B.; Oostrom, M.; Bao, J.; Kim, K.; Trask, N.; Battiato, I.

    2015-12-01

    Understanding multiphase fluid flow is critical for many applications, including CO2 sequestration, bioremediation, and oil recovery. Micro-fluidic experiments and pore-scale simulations become important tools in studying multiphase flow in porous media. At the same time, many pore-scale numerical models lack rigorous validation and verification, and micro-fluidic experiments are hard to reproduce due to physical instabilities and challenges in precisely controlling the experiments. We performed a set of microcell experiments and determined conditions necessary to obtain reproducible pore-scale evolution of the fluid-fluid interfaces during both infiltration and drainage phases. Next, we modeled the experiments using Finite Volume and Smoothed Particle Hydrodynamics codes. The point-by-point comparison of the experimental results and numerical simulations revealed advantages and disadvantages of these two methods in capturing the overall behavior and pore-scale phenomena, including residual saturations, formation of thin films, fluid bridges and various fluid trapping mechanisms.

  16. The Langley Research Center CSI phase-0 evolutionary model testbed-design and experimental results

    NASA Technical Reports Server (NTRS)

    Belvin, W. K.; Horta, Lucas G.; Elliott, K. B.

    1991-01-01

    A testbed for the development of Controls Structures Interaction (CSI) technology is described. The design philosophy, capabilities, and early experimental results are presented to introduce some of the ongoing CSI research at NASA-Langley. The testbed, referred to as the Phase 0 version of the CSI Evolutionary model (CEM), is the first stage of model complexity designed to show the benefits of CSI technology and to identify weaknesses in current capabilities. Early closed loop test results have shown non-model based controllers can provide an order of magnitude increase in damping in the first few flexible vibration modes. Model based controllers for higher performance will need to be robust to model uncertainty as verified by System ID tests. Data are presented that show finite element model predictions of frequency differ from those obtained from tests. Plans are also presented for evolution of the CEM to study integrated controller and structure design as well as multiple payload dynamics.

  17. Non-equilibrium diffusion combustion of a fuel droplet

    NASA Astrophysics Data System (ADS)

    Tyurenkova, Veronika V.

    2012-06-01

    A mathematical model for the non-equilibrium combustion of droplets in rocket engines is developed. This model allows to determine the divergence of combustion rate for the equilibrium and non-equilibrium model. Criterion for droplet combustion deviation from equilibrium is introduced. It grows decreasing droplet radius, accommodation coefficient, temperature and decreases on decreasing diffusion coefficient. Also divergence from equilibrium increases on reduction of droplet radius. Droplet burning time essentially increases under non-equilibrium conditions. Comparison of theoretical and experimental data shows that to have adequate solution for small droplets it is necessary to use the non-equilibrium model.

  18. An experimental study of the grain-scale processes of peridotite melting: implications for major and trace element distribution during equilibrium and disequilibrium melting

    NASA Astrophysics Data System (ADS)

    Lo Cascio, Mauro; Liang, Yan; Shimizu, Nobumichi; Hess, Paul C.

    2008-07-01

    The grain-scale processes of peridotite melting were examined at 1,340°C and 1.5 GPa using reaction couples formed by juxtaposing pre-synthesized clinopyroxenite against pre-synthesized orthopyroxenite or harzburgite in graphite and platinum-lined molybdenum capsules. Reaction between the clinopyroxene and orthopyroxene-rich aggregates produces a melt-enriched, orthopyroxene-free, olivine + clinopyroxene reactive boundary layer. Major and trace element abundance in clinopyroxene vary systematically across the reactive boundary layer with compositional trends similar to the published clinopyroxene core-to-rim compositional variations in the bulk lherzolite partial melting studies conducted at similar P- T conditions. The growth of the reactive boundary layer takes place at the expense of the orthopyroxenite or harzburgite and is consistent with grain-scale processes that involve dissolution, precipitation, reprecipitation, and diffusive exchange between the interstitial melt and surrounding crystals. An important consequence of dissolution-reprecipitation during crystal-melt interaction is the dramatic decrease in diffusive reequilibration time between coexisting minerals and melt. This effect is especially important for high charged, slow diffusing cations during peridotite melting and melt-rock reaction. Apparent clinopyroxene-melt partition coefficients for REE, Sr, Y, Ti, and Zr, measured from reprecipitated clinopyroxene and coexisting melt in the reactive boundary layer, approach their equilibrium values reported in the literature. Disequilibrium melting models based on volume diffusion in solid limited mechanism are likely to significantly underestimate the rates at which major and trace elements in residual minerals reequilibrate with their surrounding melt.

  19. Anchoring the Gas-Phase Acidity Scale from Hydrogen Sulfide to Pyrrole. Experimental Bond Dissociation Energies of Nitromethane, Ethanethiol, and Cyclopentadiene.

    PubMed

    Ervin, Kent M; Nickel, Alex A; Lanorio, Jerry G; Ghale, Surja B

    2015-07-16

    A meta-analysis of experimental information from a variety of sources is combined with statistical thermodynamics calculations to refine the gas-phase acidity scale from hydrogen sulfide to pyrrole. The absolute acidities of hydrogen sulfide, methanethiol, and pyrrole are evaluated from literature R-H bond energies and radical electron affinities to anchor the scale. Relative acidities from proton-transfer equilibrium experiments are used in a local thermochemical network optimized by least-squares analysis to obtain absolute acidities of 14 additional acids in the region. Thermal enthalpy and entropy corrections are applied using molecular parameters from density functional theory, with explicit calculation of hindered rotor energy levels for torsional modes. The analysis reduces the uncertainties of the absolute acidities of the 14 acids to within ±1.2 to ±3.3 kJ/mol, expressed as estimates of the 95% confidence level. The experimental gas-phase acidities are compared with calculations, with generally good agreement. For nitromethane, ethanethiol, and cyclopentadiene, the refined acidities can be combined with electron affinities of the corresponding radicals from photoelectron spectroscopy to obtain improved values of the C-H or S-H bond dissociation energies, yielding D298(H-CH2NO2) = 423.5 ± 2.2 kJ mol(-1), D298(C2H5S-H) = 364.7 ± 2.2 kJ mol(-1), and D298(C5H5-H) = 347.4 ± 2.2 kJ mol(-1). These values represent the best-available experimental bond dissociation energies for these species. PMID:25549109

  20. Experimental study of nanofluidics and phase transitions of normal and superfluid 4He

    NASA Astrophysics Data System (ADS)

    Velasco, Angel Enriques

    This thesis addresses the experimental results of two different research topics. The first is the experimental work of pressure driven flows in the smallest, single nanotubes ever investigated. The nanotube boundary conditions and slip lengths from argon, nitrogen, water, and helium experiments were analyzed and compared to macroscopic boundary conditions. The second research topic discusses the work on ellipsometric and quartz microbalance measurements of the 2D superfluid phase diagram of 4He on alkali substrates. Ellipsometric results of sodium on HOPG provide the first evidence of the existence of the 2D critical point on an intermediate strength substrate. Pressure driven flows through single nanopores and microtubes were measured with a calibrated mass spectrometer with pressure drops up to 30 Atm. The nanopores were between 30 nm to 600 nm in diameter and etched in mica and PET membranes of several microns thickness. Microtubes several inches long of fused quartz and nickel material were tested with diameters between 1.8 micron and 25 micron. For 4He and argon gas we observed the flow transition between the free molecular and continuum regimes at 293 K and 77 K. No discrepancy between the macroscopic theory and the 30 nm nanopore data was found. Because of the exceptionally low viscosity of gaseous helium the laminar-turbulent transition could also be observed within these submicron channels. The small viscosity of 4He was too small to dampen inertial effects at a Reynolds number of 2000. In addition to single phase gas flows, our experimental technique also allows us to investigate flows in which the nano or micro scale pipe is either partially or completely filled with liquids. The position of the intrinsic liquid/vapor interface was important for understanding this type of flow. Strong evaporation and cooling at the liquid-vapor interface can lead to freezing for conventional fluids such as nitrogen and water, which in turn leads to complex intermittent

  1. Grating-based phase contrast tomosynthesis imaging: Proof-of-concept experimental studies

    SciTech Connect

    Li, Ke; Ge, Yongshuai; Garrett, John; Bevins, Nicholas; Zambelli, Joseph; Chen, Guang-Hong

    2014-01-15

    Purpose: This paper concerns the feasibility of x-ray differential phase contrast (DPC) tomosynthesis imaging using a grating-based DPC benchtop experimental system, which is equipped with a commercial digital flat-panel detector and a medical-grade rotating-anode x-ray tube. An extensive system characterization was performed to quantify its imaging performance. Methods: The major components of the benchtop system include a diagnostic x-ray tube with a 1.0 mm nominal focal spot size, a flat-panel detector with 96 μm pixel pitch, a sample stage that rotates within a limited angular span of ±30°, and a Talbot-Lau interferometer with three x-ray gratings. A total of 21 projection views acquired with 3° increments were used to reconstruct three sets of tomosynthetic image volumes, including the conventional absorption contrast tomosynthesis image volume (AC-tomo) reconstructed using the filtered-backprojection (FBP) algorithm with the ramp kernel, the phase contrast tomosynthesis image volume (PC-tomo) reconstructed using FBP with a Hilbert kernel, and the differential phase contrast tomosynthesis image volume (DPC-tomo) reconstructed using the shift-and-add algorithm. Three inhouse physical phantoms containing tissue-surrogate materials were used to characterize the signal linearity, the signal difference-to-noise ratio (SDNR), the three-dimensional noise power spectrum (3D NPS), and the through-plane artifact spread function (ASF). Results: While DPC-tomo highlights edges and interfaces in the image object, PC-tomo removes the differential nature of the DPC projection data and its pixel values are linearly related to the decrement of the real part of the x-ray refractive index. The SDNR values of polyoxymethylene in water and polystyrene in oil are 1.5 and 1.0, respectively, in AC-tomo, and the values were improved to 3.0 and 2.0, respectively, in PC-tomo. PC-tomo and AC-tomo demonstrate equivalent ASF, but their noise characteristics quantified by the 3D NPS

  2. Indium-111-chloride and three-phase bone scintigraphy: A comparison for imaging experimental osteomyelitis

    SciTech Connect

    Hoskinson, J.J.; Daniel, G.B.; Patton, C.S. )

    1991-01-01

    To investigate the utility of indium-111-chloride ({sup 111}In-Cl) imaging in detecting osteomyelitis complicating surgical or fracture sites, the proximal tibia of 11 dogs were experimentally infected with Staphylococcus aureus after creation of a cortical defect. The contralateral limb served as a sham-operated control. Animals were serially imaged by radiography, three-phase technetium-99m-methylene diphosphonate (99mTc-MDP) scintigraphy, and {sup 111}In-Cl scintigraphy. There was a significant difference between infected (1.93) and noninfected (1.32) limb's tibia/femur count density ratios on 24-hr (p = 0.0001) and 72-hr (p = 0.0001) {sup 111}In-Cl images. A smaller difference was found for 99mTc-MDP bone-phase tibia/femur ratios (p = 0.0199). Using receiver operator characteristic analysis of tibia/femur ratios, a sensitivity of 61%, specificity of 88%, and positive (75%) and negative (79%) predictive values were determined for the 24-hr {sup 111}In-Cl images. Indium-111-chloride was superior to 99mTc-MDP in differentiating infected and noninfected operative sites.

  3. Ion mixing and phase diagrams

    NASA Astrophysics Data System (ADS)

    Lau, S. S.; Liu, B. X.; Nicolet, M.-A.

    1983-05-01

    Interactions induced by ion irradiation are generally considered to be non-equilibrium processes, whereas phase diagrams are determined by phase equilibria. These two entities are seemingly unrelated. However, if one assumes that quasi-equilibrium conditions prevail after the prompt events, subsequent reactions are driven toward equilibrium by thermodynamical forces. Under this assumption, ion-induced reactions are related to equilibrium and therefore to phase diagrams. This relationship can be seen in the similarity that exists in thin films between reactions induced by ion irradiation and reactions induced by thermal annealing. In the latter case, phase diagrams have been used to predict the phase sequence of stable compound formation, notably so in cases of silicide formation. Ion-induced mixing not only can lead to stable compound formation, but also to metastable alloy formation. In some metal-metal systems, terminal solubilities can be greatly extended by ion mixing. In other cases, where the two constituents of the system have different crystal structures, extension of terminal solubility from both sides of the phase diagram eventually becomes structurally incompatible and a glassy (amorphous) mixture can form. The composition range where this bifurcation is likely to occur is in the two-phase regions of the phase diagram. These concepts are potentially useful guides in selecting metal pairs that from metallic glasses by ion mixing. In this report, phenomenological correlation between stable (and metastable) phase formation and phase diagram is discussed in terms of recent experimental data.

  4. Experimental investigation of the dissolution of fractures. From early stage instability to phase diagram

    NASA Astrophysics Data System (ADS)

    Osselin, Florian; Budek, Agnieszka; Cybulski, Olgierd; Kondratiuk, Pawel; Garstecki, Piotr; Szymczak, Piotr

    2016-04-01

    Dissolution of natural rocks is a fundamental geological process and a key part of landscape formation and weathering processes. Moreover, in current hot topics like Carbon Capture and Storage or Enhanced Oil Recovery, mastering dissolution of the host rock is fundamental for the efficiency and the security of the operation. The basic principles of dissolution are well-known and the theory of the reactive infiltration instability has been extensively studied. However, the experimental aspect has proved very challenging because of the strong dependence of the outcome with pore network, chemical composition, flow rate... In this study we are trying to tackle this issue by using a very simple and efficient device consisting of a chip of pure gypsum inserted between two polycarbonate plates and subjected to a constant flow rate of pure water. Thanks to this device, we are able to control all parameters such as flow rate, fracture aperture, roughness of the walls... but also to observe in situ the progression of the dissolution thanks to the transparency of the polycarbonate which is impossible with 3D rocks. We have been using this experimental set-up to explore and investigate all aspects of the dissolution in a fracture, such as initial instability and phase diagram of different dissolution patterns, and to compare it with theory and simulations, yielding very good agreement and interesting feedbacks on the coupling between flow and chemistry in geological media

  5. Quantitative study on experimentally observed poroelastic behavior of Berea sandstone in two-phase fluid system

    NASA Astrophysics Data System (ADS)

    Goto, Hiroki; Aichi, Masaatsu; Tokunaga, Tomochika; Yamamoto, Hajime; Ogawa, Toyokazu; Aoki, Tomoyuki

    2014-08-01

    Coupled two-phase fluid flow and poroelastic deformation of Berea sandstone is studied through laboratory experiment and numerical simulation. In the experiment, compressed air was infiltrated from the bottom of a water-saturated cylindrical Berea sandstone sample under hydrostatic external stress condition. Both axial and circumferential strains at half the height of the sample showed sudden extension and monotonic and gradual extension afterward. Numerical simulation based on thermodynamically consistent constitutive equations was conducted in order to quantitatively analyze the experimental results. In a simulation assuming isotropy of material properties, the volumetric discharge rate of water at the outlet and one of the axial, circumferential, and volumetric strains at half the height of the sample were reproduced well by each parameter set, while the other two strains were not. When introducing transverse isotropy, all the experimental data were reproduced well. In addition, the effect of saturation dependency of Bishop's effective stress coefficient on the deformation behavior of porous media was discussed, and it was found that strains, both axial and circumferential, are sensitive to the coefficient.

  6. Acute phase protein and antioxidant responses in dogs with experimental acute monocytic ehrlichiosis treated with rifampicin.

    PubMed

    Karnezi, Dimitra; Ceron, Jose J; Theodorou, Konstantina; Leontides, Leonidas; Siarkou, Victoria I; Martinez, Silvia; Tvarijonaviciute, Asta; Harrus, Shimon; Koutinas, Christos K; Pardali, Dimitra; Mylonakis, Mathios E

    2016-02-29

    There is currently lack of information on the changes of acute phase proteins (APP) and antioxidant markers and their clinical relevance as treatment response indicators in canine monocytic ehrlichiosis (CME). The objective of this study was to investigate the patterns of C-reactive protein (CRP), haptoglobin (Hp), ferritin and paraoxonase-1 (PON-1) during treatment of dogs with acute CME with rifampicin. Blood serum samples from ten Beagle dogs with experimental acute CME were retrospectively examined. Five dogs (Group A) were treated with rifampicin (10mg/Kg/24h), per os, for 3 weeks and 5 dogs (Group B) received no treatment (infected controls). Two Beagle dogs served as uninfected controls. Blood serum samples were serially examined prior to Ehrlichia canis inoculation and on post-inoculation days 14, 21, 28, 35 and 42. Significant changes of CRP, Hp, ferritin and PON-1 values were found in the majority of infected dogs. However, their concentrations did not differ between the two groups during the treatment observation period. The results of this study indicate that although several APP and PON-1 tend to significantly change in the majority of dogs with acute CME, they were of limited clinical relevance as treatment response indicators in this experimental setting.

  7. Acute phase protein and antioxidant responses in dogs with experimental acute monocytic ehrlichiosis treated with rifampicin.

    PubMed

    Karnezi, Dimitra; Ceron, Jose J; Theodorou, Konstantina; Leontides, Leonidas; Siarkou, Victoria I; Martinez, Silvia; Tvarijonaviciute, Asta; Harrus, Shimon; Koutinas, Christos K; Pardali, Dimitra; Mylonakis, Mathios E

    2016-02-29

    There is currently lack of information on the changes of acute phase proteins (APP) and antioxidant markers and their clinical relevance as treatment response indicators in canine monocytic ehrlichiosis (CME). The objective of this study was to investigate the patterns of C-reactive protein (CRP), haptoglobin (Hp), ferritin and paraoxonase-1 (PON-1) during treatment of dogs with acute CME with rifampicin. Blood serum samples from ten Beagle dogs with experimental acute CME were retrospectively examined. Five dogs (Group A) were treated with rifampicin (10mg/Kg/24h), per os, for 3 weeks and 5 dogs (Group B) received no treatment (infected controls). Two Beagle dogs served as uninfected controls. Blood serum samples were serially examined prior to Ehrlichia canis inoculation and on post-inoculation days 14, 21, 28, 35 and 42. Significant changes of CRP, Hp, ferritin and PON-1 values were found in the majority of infected dogs. However, their concentrations did not differ between the two groups during the treatment observation period. The results of this study indicate that although several APP and PON-1 tend to significantly change in the majority of dogs with acute CME, they were of limited clinical relevance as treatment response indicators in this experimental setting. PMID:26854345

  8. A combined experimental and theoretical study of supercooling by two-phase mist flows

    SciTech Connect

    Yang Zhihua.

    1991-01-01

    A combined experimental and theoretical study of cooling enhancement by mist flow was performed for a square channel with a smooth wall. A new method is proposed for the turbulent deposition of droplets from two-phase mist flow into the wall of the channel. The proposed analytical model shows satisfactory agreement with observations from an experimental measurement using a particle-sizing two-dimensional reference-model laser-Doppler anemometry technique. Supercooling is defined as the simultaneous attainment of high heat flux and a low temperature of a surface to be cooled. Surface cooling is by evaporation from the exposed side of the film. The film is maintained by the continuous deposition of a stream of turbulent mist. An analytical model is provided for the heat-transfer enhancement coefficient due to mist supercooling. Also, experiments were carried out to investigate cooling enhancement. A substantial supercooling by mist flow is reported. The effects on supercooling of flow rate, droplet concentration and size, and wall heat flux are also reported.

  9. Amorphous and crystalline aerosol particles interacting with water vapor: conceptual framework and experimental evidence for restructuring, phase transitions and kinetic limitations

    NASA Astrophysics Data System (ADS)

    Mikhailov, E.; Vlasenko, S.; Martin, S. T.; Koop, T.; Pöschl, U.

    2009-12-01

    Interactions with water are crucial for the properties, transformation and climate effects of atmospheric aerosols. Here we present a conceptual framework for the interaction of amorphous aerosol particles with water vapor, outlining characteristic features and differences in comparison to crystalline particles. We used a hygroscopicity tandem differential mobility analyzer (H-TDMA) to characterize the hydration and dehydration of crystalline ammonium sulfate, amorphous oxalic acid and amorphous levoglucosan particles (diameter ~100 nm, relative humidity 5-95% at 298 K). The experimental data and accompanying Köhler model calculations provide new insights into particle microstructure, surface adsorption, bulk absorption, phase transitions and hygroscopic growth. The results of these and related investigations lead to the following conclusions: (1) Many organic substances, including carboxylic acids, carbohydrates and proteins, tend to form amorphous rather than crystalline phases upon drying of aqueous solution droplets. Depending on viscosity and microstructure, the amorphous phases can be classified as glasses, rubbers, gels or viscous liquids. (2) Amorphous organic substances tend to absorb water vapor and undergo gradual deliquescence and hygroscopic growth at lower relative humidity than their crystalline counterparts. (3) In the course of hydration and dehydration, certain organic substances can form rubber- or gel-like structures (supramolecular networks) and undergo transitions between swollen and collapsed network structures. (4) Organic gels or (semi-)solid amorphous shells (glassy, rubbery, ultra-viscous) with low molecular diffusivity can kinetically limit the uptake and release of water and may influence the hygroscopic growth and activation of aerosol particles as cloud condensation nuclei (CCN) and ice nuclei (IN). Moreover, (semi-)solid amorphous phases may influence the uptake of gaseous photo-oxidants and the chemical transformation and aging of

  10. Numerical simulation and experimental study of transient liquid phase bonding of single crystal superalloys

    NASA Astrophysics Data System (ADS)

    Ghoneim, Adam

    The primary goals of the research in this dissertation are to perform a systematic study to identify and understand the fundamental cause of prolonged processing time during transient liquid phase bonding of difficult-to-bond single crystal Ni-base materials, and use the acquired knowledge to develop an effective way to reduce the isothermal solidification time without sacrificing the single crystalline nature of the base materials. To achieve these objectives, a multi-scale numerical modeling approach, that involves the use of a 2-D fully implicit moving-mesh Finite Element method and a Cellular Automata method, was developed to theoretically investigate the cause of long isothermal solidification times and determine a viable way to minimize the problem. Subsequently, the predictions of the theoretical models are experimentally validated. Contrary to previous suggestions, numerical calculations and experimental verifications have shown that enhanced intergranular diffusivity has a negligible effect on solidification time in cast superalloys and that another important factor must be responsible. In addition, it was found that the concept of competition between solute diffusivity and solubility as predicted by standard analytical TLP bonding models and reported in the literature as a possible cause of long solidification times is not suitable to explain salient experimental observations. In contrast, however, this study shows that the problem of long solidification times, which anomalously increase with temperature is fundamentally caused by departure from diffusion controlled parabolic migration of the liquid-solid interface with holding time during bonding due to a significant reduction in the solute concentration gradient in the base material. Theoretical analyses showed it is possible to minimize the solidification time and prevent formation of stray-grains in joints between single crystal substrates by using a composite powder mixture of brazing alloy and base

  11. Sorption: Equilibrium partitioning and QSAR development using molecular predictors

    SciTech Connect

    Means, J.C.

    1994-12-31

    Sorption of chemical contaminants to sediments and soils has long been a subject of intensive investigation and QSAR development. Progressing the development of organic carbon-normalized, equilibrium partition constants (Koc) have greatly advanced the prediction of environmental fate. Integration of observed experimental results with thermodynamic modeling of compound behavior, based upon concepts of phase activities and fugacity have placed these QSARs on a firm theoretical base. An increasing spectrum of compound properties such as solubility, chemical activity, molecular surface area and other molecular topological indices have been evaluated for their utility as predictors of sorption properties. Questions concerning the effects of nonequilibrium states, hysteresis or irreversibility in desorption kinetics and equilibria, and particle-concentrations effects upon equilibrium constants as they affect fate predictions remain areas of contemporary investigation. These phenomena are considered and reviewed. The effects of modifying factors such as the effects of salinity or the presence of co-solvents may alter predicted fate of a compound. Competitive sorption with mobile microparticulate or colloidal phases may also impact OSAR predictions. Research on the role of both inorganic and organic-rich colloidal phases as a modifying influence on soil/sediment equilibrium partitioning theory is summarized.

  12. Experimental Investigation and Thermodynamic Calculation of the Phase Equilibria in the Mg-Gd-Mn Ternary System

    NASA Astrophysics Data System (ADS)

    Zhang, Fan; Hu, Biao; Xu, Honghui; Liu, Shuhong; Zhou, Tao; Jin, Zhanpeng

    2015-10-01

    The phase equilibria of the Mg-Gd-Mn system at 773 K (500 °C) were investigated with sixteen alloys, by means of X-ray diffraction technique and electron probe microanalyses. Eight three-phase equilibria were accurately determined. No ternary compound was observed at 773 K (500 °C). The solubility of the third elements in the binary phases was measured. The isothermal section of the Mg-Gd-Mn system at 773 K (500 °C) was firstly established. It is worth mentioning that the three-phase field GdMg3-GdMg5-( αMn) was experimentally observed and is different from the three-phase field GdMg3-GdMg5-GdMn12 predicted using only the binary interaction parameters. Using the CALPHAD method, a thermodynamic modeling of the Mg-Gd-Mn system has been carried out in order to reasonably describe the experimental observations. The substitutional solution and sublattice models were used to describe the solution phases and intermediate phases. Comprehensive comparison between the calculated and measured isothermal sections shows that the experimental information is satisfactorily accounted for by the present thermodynamic modeling.

  13. Unusual Interfacial Phase Behavior of Two Nonmiscible Liquids in a Cylindrical Test Tube: Equilibrium Shapes and Stability of Axisymmetric Liquid Bridges under Gravity.

    PubMed

    Ligoure

    2000-03-15

    In this paper the unusual interfacial phase behavior of two nonmiscible fluids contained in a cylindrical glass test tube is reported. Water, which is the lighter phase, takes up the upper part of the tube, whereas the denser compound (a hydrofluorocarbon) is in the bottom. However, below some critical volume of water, the denser phase emerges at the air surface, by forming an axisymmetric liquid bridge through the aqueous phase. Above the critical condition, the formation of the bridge, the evolution of the shape of this bridge, and its final breakdown can be visually inspected after shaking the tube. The minority liquid (water) is dispersed in the majority phase (HCFC) as an unstable dispersion of droplets. Droplets rise to the air surface under the action of the buoyant force, and coalesce on the glass wall: this leads to the formation of a bridge (made from the dispersion in the middle of a hollow axisymmetric water drop), whose height increases and thickness decreases during the coalescence process, until it breaks down. Using a free energy analysis, we state the exact variational problem via its Euler-Lagrange equation. However, since this nonlinear differential equation cannot be solved analytically, a simplified "mean-field" approach is developed, which provides a comprehensive insight into the physical origin of these capillary bridges and their stability under gravity. Copyright 2000 Academic Press. PMID:10700402

  14. The ferroelectric phase transition of calcium barium niobate: experimental evidence of Smolenskii's model for diffuse phase transitions?

    NASA Astrophysics Data System (ADS)

    Heine, Urs; Voelker, Uwe; Betzler, Klaus; Burianek, Manfred; Muehlberg, Manfred

    2009-08-01

    We present investigations on temperature-dependent changes in the size distribution of ferroelectric domains in single crystals of the novel tungsten bronze type calcium barium niobate (CBN). Since its congruently melting composition has a relatively high ferroelectric phase transition temperature of about 265 °C, CBN can be considered as an interesting material for various future applications. Using k-space spectroscopy, both unpoled polydomain crystals and crystals poled at room temperature have been investigated in the vicinity of the ferroelectric phase transition. In unpoled CBN, an intermixture of domain-size dependent phase transitions has been observed, which can be described with the model for diffuse phase transitions established by Smolenskii.

  15. 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.

  16. EXPERIMENTAL EVALUATION OF CHEMICAL SEQUESTRATION OF CARBON DIOXIDE IN DEEP AQUIFER MEDIA - PHASE II

    SciTech Connect

    Neeraj Gupta; Bruce Sass; Jennifer Ickes

    2000-11-28

    In 1998 Battelle was selected by the U.S. Department of Energy's (DOE) National Energy Technology Laboratory (NETL) under a Novel Concepts project grant to continue Phase II research on the feasibility of carbon dioxide (CO{sub 2}) sequestration in deep saline formations. The focus of this investigation is to conduct detailed laboratory experiments to examine factors that may affect chemical sequestration of CO{sub 2} in deep saline formations. Reactions between sandstone and other geologic media from potential host reservoirs, brine solutions, and CO{sub 2} are being investigated under high-pressure conditions. Some experiments also include sulfur dioxide (SO{sub 2}) gases to evaluate the potential for co-injection of CO{sub 2} and SO{sub 2} related gases in the deep formations. In addition, an assessment of engineering and economic aspects is being conducted. This current Technical Progress Report describes the status of the project as of September 2000. The major activities undertaken during the quarter included several experiments conducted to investigate the effects of pressure, temperature, time, and brine composition on rock samples from potential host reservoirs. Samples (both powder and slab) were taken from the Mt. Simon Sandstone, a potential CO{sub 2} host formation in the Ohio, the Eau Claire Shale, and Rome Dolomite samples that form the caprock for Mt. Simon Sandstone. Also, a sample with high calcium plagioclase content from Frio Formation in Texas was used. In addition, mineral samples for relatively pure Anorthite and glauconite were experimented on with and without the presence of additional clay minerals such as kaolinite and montmorillonite. The experiments were run for one to two months at pressures similar to deep reservoirs and temperatures set at 50 C or 150 C. Several enhancements were made to the experimental equipment to allow for mixing of reactants and to improve sample collection methods. The resulting fluids (gases and liquids) as

  17. Phase-space analysis and experimental results for secondary focusing at X-ray beamlines

    SciTech Connect

    Huang, Rong; Meron, Mati; Kujala, Naresh; Barrea, Raul A.

    2011-11-17

    Micro-focusing optical devices at synchrotron beamlines usually have a limited acceptance, but more flux can be intercepted if such optics are used to focus secondary sources created by the primary optics. Flux throughput can be maximized by placing the secondary focusing optics close to or exactly at the secondary source position. However, standard methods of beamline optics analysis, such as the lens equation or matching the mirror surface to an ellipse, work poorly when the source-to-optics distance is very short. In this paper the general characteristics of the focusing of beams with Gaussian profiles by a 'thin lens' are analysed under the paraxial approximation in phase space, concluding that the focusing of a beam with a short source-to-optics distance is distinct from imaging the source; slope errors are successfully included in all the formulas so that they can be used to calculate beamline focusing with good accuracy. A method is also introduced to use the thin-lens result to analyse the micro-focusing produced by an elliptically bent trapezoid-shaped Kirkpatrick-Baez mirror. The results of this analysis are in good agreement with ray-tracing simulations and are confirmed by the experimental results of the secondary focusing at the 18-ID Bio-CAT beamline (at the APS). The result of secondary focusing carried out at 18-ID using a single-bounce capillary can also be explained using this phase-space analysis. A discussion of the secondary focusing results is presented at the end of this paper.

  18. Experimental phase diagram of negatively supercoiled DNA measured by magnetic tweezers and fluorescence.

    PubMed

    Vlijm, Rifka; Mashaghi, Alireza; Bernard, Stéphanie; Modesti, Mauro; Dekker, Cees

    2015-02-21

    The most common form of DNA is the well-known B-structure of double-helix DNA. Many processes in the cell, however, exert force and torque, inducing structural changes to the DNA that are vital to biological function. Virtually all DNA in cells is in a state of negative supercoiling, with a DNA structure that is complex. Using magnetic tweezers combined with fluorescence imaging, we here study DNA structure as a function of negative supercoiling at the single-molecule level. We classify DNA phases based on DNA length as a function of supercoiling, down to a very high negative supercoiling density σ of -2.5, and forces up to 4.5 pN. We characterize plectonemes using fluorescence imaging. DNA bubbles are visualized by the binding of fluorescently labelled RPA, a eukaryotic single-strand-binding protein. The presence of Z-DNA, a left-handed form of DNA, is probed by the binding of Zα77, the minimal binding domain of a Z-DNA-binding protein. Without supercoiling, DNA is in the relaxed B-form. Upon going toward negative supercoiling, plectonemic B-DNA is being formed below 0.6 pN. At higher forces and supercoiling densities down to about -1.9, a mixed state occurs with plectonemes, multiple bubbles and left-handed L-DNA. Around σ = -1.9, a buckling transition occurs after which the DNA end-to-end length linearly decreases when applying more negative turns, into a state that we interpret as plectonemic L-DNA. By measuring DNA length, Zα77 binding, plectoneme and ssDNA visualisation, we thus have mapped the co-existence of many DNA structures and experimentally determined the DNA phase diagram at (extreme) negative supercoiling.

  19. Experimental and computational investigation of the effect of phase transformation on fracture parameters of an SMA

    NASA Astrophysics Data System (ADS)

    Haghgouyan, Behrouz; Shafaghi, Nima; Aydıner, C. Can; Anlas, Gunay

    2016-07-01

    A comprehensive, multi-method experimental characterization of fracture is conducted on shape memory alloy NiTi that exhibits superelasticity due to austenite-to-martensite stress induced phase transformation. This characterization includes (i) load-based measurement of critical stress intensity factor (K max) using ASTM standard E399, (ii) measurement of crack tip opening displacement (CTOD) per ASTM standard E1290, (iii) the digital image correlation (DIC) characterization of the transformation zone as well as the displacement-field based measurement of K max from the DIC data. Samples have also been tested at T = 100 °C to suppress the martensitic transformation to investigate transformation toughening. The experimental investigation is complemented with finite element (FE) analysis that uses Auricchio-Taylor-Lubliner constitutive model. A direct observation with DIC revealed a small scale transformation (K-dominance). K max of the transforming material is higher than that of the transformation-suppressed material tested at 100 °C, suggesting transformation toughening. At 100 °C, the material becomes quite brittle with a very small crack-tip plastic zone when the transformation mechanism is blocked. By measures of critical CTOD, the gap widens even more between the superelastic and transformation-suppressed cases, particularly because of the side effect that, in this very interesting material, material modulus increases with temperature. Evaluating the transformation zone from the DIC strains with reference to the uniaxial stress-strain curve, an equivalent strain form is proposed in conjunction with the plane stress FE prediction.

  20. Experimental and computational investigation of the effect of phase transformation on fracture parameters of an SMA

    NASA Astrophysics Data System (ADS)

    Haghgouyan, Behrouz; Shafaghi, Nima; Aydıner, C. Can; Anlas, Gunay

    2016-07-01

    A comprehensive, multi-method experimental characterization of fracture is conducted on shape memory alloy NiTi that exhibits superelasticity due to austenite-to-martensite stress induced phase transformation. This characterization includes (i) load-based measurement of critical stress intensity factor (K max) using ASTM standard E399, (ii) measurement of crack tip opening displacement (CTOD) per ASTM standard E1290, (iii) the digital image correlation (DIC) characterization of the transformation zone as well as the displacement-field based measurement of K max from the DIC data. Samples have also been tested at T = 100 °C to suppress the martensitic transformation to investigate transformation toughening. The experimental investigation is complemented with finite element (FE) analysis that uses Auricchio–Taylor–Lubliner constitutive model. A direct observation with DIC revealed a small scale transformation (K-dominance). K max of the transforming material is higher than that of the transformation-suppressed material tested at 100 °C, suggesting transformation toughening. At 100 °C, the material becomes quite brittle with a very small crack-tip plastic zone when the transformation mechanism is blocked. By measures of critical CTOD, the gap widens even more between the superelastic and transformation-suppressed cases, particularly because of the side effect that, in this very interesting material, material modulus increases with temperature. Evaluating the transformation zone from the DIC strains with reference to the uniaxial stress–strain curve, an equivalent strain form is proposed in conjunction with the plane stress FE prediction.

  1. Estimating fate and transport of multiple contaminants in the vadose zone using a multi-layered soil column and three-phase equilibrium partitioning model

    SciTech Connect

    Rucker, Gregory G.

    2007-07-01

    Soils at waste sites must be evaluated for the potential of residual soil contamination to leach and migrate to the groundwater beneath the disposal area. If migration to the aquifer occurs, contaminants can travel vast distances and pollute drinking water wells, thus exposing human receptors to harmful levels of toxins and carcinogens. To prevent groundwater contamination, a contaminant fate and transport analysis is necessary to assess the migration potential of residual soil contaminants. This type of migration analysis is usually performed using a vadose zone model to account for complex geotechnical and chemical variables including: decay processes, infiltration rate, soil properties, vadose zone thickness, and chemical behavior. The distinct advantage of using a complex model is that less restrictive, but still protective, soil threshold levels may be determined avoiding the unnecessary and costly remediation of marginally contaminated soils. However, the disadvantage of such modeling is the additional cost for data collection and labor required to apply these models. In order to allay these higher costs and to achieve a less restrictive but still protective clean-up level, a multiple contaminant and multi layered soil column equilibrium partitioning model was developed which is faster, simpler and less expensive to use. (authors)

  2. ESTIMATING FATE AND TRANSPORT OF MULTIPLE CONTAMINANTS IN THE VADOSE ZONE USING A MULTI-LAYERED SOIL COLUMN AND THREE-PHASE EQUILIBRIUM PARTITIONING MODEL

    SciTech Connect

    Rucker, G

    2007-05-01

    Soils at waste sites must be evaluated for the potential of residual soil contamination to leach and migrate to the groundwater beneath the disposal area. If migration to the aquifer occurs, contaminants can travel vast distances and contaminate drinking water wells, thus exposing human receptors to harmful levels of toxins and carcinogens. To prevent groundwater contamination, a contaminant fate and transport analysis is necessary to assess the migration potential of residual soil contaminates. This type of migration analysis is usually performed using a vadose zone model to account for complex geotechnical and chemical variables including: contaminant decay, infiltration rate, soil properties, vadose zone thickness, and chemical behavior. The distinct advantage of using a complex model is that less restrictive, but still protective, soil threshold levels may be determined avoiding the unnecessary and costly remediation of marginally contaminated soils. However, the disadvantage of such modeling is the additional cost for data collection and labor required to apply these models. In order to allay these higher costs and to achieve a less restrictive but still protective clean-up level, a multiple contaminant and multi layered soil column equilibrium partitioning model was developed which is faster, simpler and less expensive to use.

  3. 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

  4. 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.

  5. 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.

  6. The Solubilities and Thermodynamic Equilibrium of Anhydrite and Gypsum

    NASA Astrophysics Data System (ADS)

    Serafeimidis, K.; Anagnostou, G.

    2015-01-01

    Anhydritic claystones consist of a clay matrix with finely distributed anhydrite. Their swelling has led to severe damage and high repair costs in several tunnels. Gypsum growth combined with water uptake by the clay minerals is the main cause of the swelling process. Identifying the conditions under which gypsum rather than anhydrite represents the stable phase is crucial for understanding rock swelling. As existing studies on the anhydrite-gypsum-water equilibrium appear to be contradictory and do not provide all of the information required, we revisit this classic problem here by formulating and studying a thermodynamic model. In contrast to earlier research, our model is not limited to the anhydrite-gypsum equilibrium, but allows for the determination of the equilibrium concentrations of the individual anhydrite dissolution and gypsum precipitation reactions that underlie the sulphate transformation. The results of the paper are, therefore, also valuable for the formulation of comprehensive sulphate-water interaction models that consider diffusive and advective ion transport simultaneously with the chemical dissolution and precipitation reactions. Furthermore, in addition to the influencing factors that have been considered by previous studies (i.e., fluid and solid pressures, concentration of foreign ions, temperature), we consistently incorporate the effect of the surface energy of the sulphate crystals into the thermodynamic equations and discuss the effect of the clay minerals on the equilibrium conditions. The surface energy effects, which are important particularly in the case of claystones with extremely small pores, increase the solubility of gypsum, thus shifting the thermodynamic equilibrium in favour of anhydrite. Clay minerals also favour anhydrite because they lower the activity of the water. The predictions from the model are compared with experimental results and with predictions from other models in the literature. Finally, a comprehensive

  7. Development of an Experimental Phased Array Feed System and Algorithms for Radio Astronomy

    NASA Astrophysics Data System (ADS)

    Landon, Jonathan C.

    Phased array feeds (PAFs) are a promising new technology for astronomical radio telescopes. While PAFs have been used in other fields, the demanding sensitivity and calibration requirements in astronomy present unique new challenges. This dissertation presents some of the first astronomical PAF results demonstrating the lowest noise temperature and highest sensitivity at the time (66 Kelvin and 3.3 m^2/K, respectively), obtained using a narrowband (425 kHz bandwidth)prototype array of 19 linear co-polarized L-band dipoles mounted at the focus of the Green Bank 20 Meter Telescope at the National Radio Astronomy Observatory (NRAO) in Green Bank, West Virginia. Results include spectral line detection of hydroxyl (OH) sources W49N and W3OH, and some of the first radio camera images made using a PAF, including an image of the Cygnus X region. A novel array Y-factor technique for measuring the isotropic noise response of the array is shown along with experimental measurements for this PAF. Statistically optimal beamformers (Maximum SNR and MVDR) are used throughout the work. Radio-frequency interference (RFI) mitigation is demonstrated experimentally using spatial cancelation with the PAF. Improved RFI mitigation is achieved in the challenging cases of low interference-to-noise ratio (INR) and moving interference by combining subspace projection (SP) beamforming with a polynomial model to track a rank 1 subspace. Limiting factors in SP are investigated including sample estimation error, subspace smearing, noise bias, and spectral scooping; each of these factors is overcome with the polynomial model and prewhitening. Numerical optimization leads to the polynomial subspace projection (PSP) method, and least-squares fitting to the series of dominant eigenvectors over a series of short term integrations (STIs) leads to the eigenvector polynomial subspace projection (EPSP) method. Expressions for the gradient, Hessian, and Jacobian are given for use in numerical optimization

  8. Experimental determination of some equilibrium parameter of Damavand tokamak by magnetic probe measurements for representing a physical model for plasma vertical movement.

    PubMed

    Farahani, N Darestani; Davani, F Abbasi

    2015-10-01

    This investigation is about plasma modeling for the control of vertical instabilities in Damavand tokamak. This model is based on online magnetic measurement. The algebraic equation defining the vertical position in this model is based on instantaneous force-balance. Two parameters in this equation, including decay index, n, and lambda, Λ, have been considered as functions of time-varying poloidal field coil currents and plasma current. Then these functions have been used in a code generated for modeling the open loop response of plasma. The main restriction of the suitability analysis of the model is that the experiments always have to be performed in the presence of a control loop for stabilizing vertical position. As a result, open loop response of the system has been identified from closed loop experimental data by nonlinear neural network identification method. The results of comparison of physical model with identified open loop response from closed loop experiments show root mean square error percentage less than 10%. The results are satisfying that the physical model is useful as a Damavand tokamak vertical movement simulator.

  9. Experimental and Computational Investigations of Phase Change Thermal Energy Storage Canisters

    NASA Technical Reports Server (NTRS)

    Ibrahim, Mounir; Kerslake, Thomas; Sokolov, Pavel; Tolbert, Carol

    1996-01-01

    Two sets of experimental data are examined in this paper, ground and space experiments, for cylindrical canisters with thermal energy storage applications. A 2-D computational model was developed for unsteady heat transfer (conduction and radiation) with phase-change. The radiation heat transfer employed a finite volume method. The following was found in this study: (1) Ground Experiments: the convection heat transfer is equally important to that of the radiation heat transfer; radiation heat transfer in the liquid is found to be more significant than that in the void; including the radiation heat transfer in the liquid resulted in lower temperatures (about 15 K) and increased the melting time (about 10 min.); generally, most of the heat flow takes place in the radial direction. (2) Space Experiments: radiation heat transfer in the void is found to be more significant than that in the liquid (exactly the opposite to the Ground Experiments); accordingly, the location and size of the void affects the performance considerably; including the radiation heat transfer in the void resulted in lower temperatures (about 40 K).

  10. Gas Phase Elimination Kinetics of Methyl Mandelate: Experimental and DFT Studies

    NASA Astrophysics Data System (ADS)

    Rotinov, Alexandra; Escalante, Luz; Ramirez, Beatriz; Pereira, Desiree; Córdova, Tania; Chuchani, Gabriel

    2009-10-01

    The gas phase elimination kinetics of racemic methyl mandelate was determined in a static system, and yielded on decomposition benzaldehyde, methanol, and carbon monoxide. The reaction was homogeneous, unimolecular, and follows a first-order law in the temperature range 379.5-440 °C and pressure range of 21.5-71.1 Torr. The variation of the rate coefficient with temperature is expressed by the following Arrhenius equation: log k1 = (12.70 ± 0.14) - (206.5 ± 1.9) kJ/mol (2.303RT)-1. The theoretical estimations of the kinetics and thermodynamics parameters were carried out using DFT methods B3LYP, B3PW91, MPW1PW91, and PBEPBE. Calculation results are in reasonably good agreement with the experimental energy and enthalpy values when using the PBEPBE DFT functional. However, regarding the entropy of activation, the MPW1PW91 functional is more adequate to describe the reaction. These calculations imply a molecular concerted nonsynchronous mechanism involving a two-step process, where the formation of the unstable α-lactone intermediate is the rate-determining factor. The lactone intermediate rapidly decarbonylates to produce benzaldehyde and carbon monoxide. The transition state is late in the reaction coordinate, resembling the lactone configuration.

  11. Experimental study on spray characteristics of alternate jet fuels using Phase Doppler Anemometry

    NASA Astrophysics Data System (ADS)

    Kannaiyan, Kumaran; Sadr, Reza

    2013-11-01

    Gas-to-Liquid (GTL) fuels have gained global attention due to their cleaner combustion characteristics. The chemical and physical properties of GTL jet fuels are different from conventional jet fuels owing to the difference in their production methodology. It is important to study the spray characteristics of GTL jet fuels as the change of physical properties can affect atomization, mixing, evaporation and combustion process, ultimately affecting emission process. In this work, spray characteristics of two GTL synthetic jet fuels are studied using a pressure-swirl nozzle at different injection pressures and atmospheric ambient condition. Phase Doppler Anemometry (PDA) measurements of droplet size and velocity are compared with those of regular Jet A-1 fuel at several axial and radial locations downstream of the nozzle exit. Experimental results show that although the GTL fuels have different physical properties such as viscosity, density, and surface tension, among each other the resultant change in the spray characteristics is insignificant. Furthermore, the presented results show that GTL fuel spray characteristics exhibit close similarity to those of Jet A-1 fuel. Funded by Qatar Science and Technology Park.

  12. Numerical Simulation and Experimental Validation of Calibrant-Loaded Extraction Phase Standardization Approach.

    PubMed

    Alam, Md Nazmul; Pawliszyn, Janusz

    2016-09-01

    We present the kinetics of calibrant release and analyte uptake between the sample and calibrant-loaded extraction phase, CL-EP, with a finite-element analysis (FEA) using COMSOL Multiphysics software package. Effect of finite and infinite sample volume conditions, as well as various sample environment parameters such as fluid flow velocity, temperature, and presence of a binding matrix component were investigated in detail with the model in relation to the performance of the calibration. The simulation results supported by experimental data demonstrate the suitability of the CL-EP method for analysis of samples with variation of the sample environment parameters. The calibrant-loaded approach can provide both total and free concentrations from a single experiment based on whether the partition coefficient (Kes) value being used is measured in a matrix-matched sample or in a matrix-free sample, respectively. Total concentrations can also be obtained by utilizing CL-EP in combination with external matrix-matched calibrations, which can be employed to automate the sampling process and provide corrections for variations in sample preparation, matrix effects, and detection processes. This approach is also suitable for very small volumes of sample, where addition of an internal standard in the sample is either troublesome or can change the sample characteristics. PMID:27508421

  13. Experimental infection with Toxocara cati in pigs: migratory pattern and pathological response in early phase.

    PubMed

    Sommerfelt, Irma Estela; Duchene, Adriana; Daprato, Betina; Lopez, Clara María; Cardillo, Natalia; Franco, Aníbal Juan

    2014-01-01

    Experimental inoculations of approximately 100,000 infective Toxocara cati larval eggs were done in twelve pigs. The T. cati eggs used for inoculation were collected from cat's feces. Another group of three pigs served as an uninfected control. Groups of infected pigs were euthanized at seven, 14, 21, and 28 days post-inoculation (dpi). Tissue samples were taken for digestion and histopathology changes in early phase. The number of larvae recovered from the lungs peaked at seven and 14 dpi and were also present at 21, and 28 dpi. Larvae of T. cati were present in the lymph nodes of the small and large intestine at seven, 14, and 28 dpi and at seven, 14, 21, and 28 dpi respectively. In other studied tissues, no larvae or less than one larva per gram was detected. The pathological response observed in the liver and lungs at seven and 14 dpi, showed white spots on the liver surface and areas of consolidation were observed in the lungs. The lungs showed an inflammatory reaction with larvae in center at 28 dpi. In the liver we observed periportal and perilobular hepatitis. The lymph nodes of the intestines displayed eosinophil lymphadenitis with reactive centers containing parasitic forms in some of them. The granulomatous reaction was not observed in any tissues. The role of the other examined tissues had less significance. The relevance of this parasite as an etiological agent that leads to disease in paratenic hosts is evident.

  14. Solubility and Reaction Rates of Aluminum Solid Phases Under Geothermal Conditions

    SciTech Connect

    Benezeth, P.; Palmer, D.A.; Wesolowski, D.J.; Anovitz, L.M.

    2000-05-28

    Experimental studies involving equilibrium solubility and dissolution/precipitation rates were initiated on aluminum hydroxide phases prevalent under geothermal reservoir conditions. A large capacity, hydrogen-electrode concentration cell (HECC) was constructed specifically for this purpose.

  15. Equilibrium & Nonequilibrium Fluctuation Effects in Biopolymer Networks

    NASA Astrophysics Data System (ADS)

    Kachan, Devin Michael

    Fluctuation-induced interactions are an important organizing principle in a variety of soft matter systems. In this dissertation, I explore the role of both thermal and active fluctuations within cross-linked polymer networks. The systems I study are in large part inspired by the amazing physics found within the cytoskeleton of eukaryotic cells. I first predict and verify the existence of a thermal Casimir force between cross-linkers bound to a semi-flexible polymer. The calculation is complicated by the appearance of second order derivatives in the bending Hamiltonian for such polymers, which requires a careful evaluation of the the path integral formulation of the partition function in order to arrive at the physically correct continuum limit and properly address ultraviolet divergences. I find that cross linkers interact along a filament with an attractive logarithmic potential proportional to thermal energy. The proportionality constant depends on whether and how the cross linkers constrain the relative angle between the two filaments to which they are bound. The interaction has important implications for the synthesis of biopolymer bundles within cells. I model the cross-linkers as existing in two phases: bound to the bundle and free in solution. When the cross-linkers are bound, they behave as a one-dimensional gas of particles interacting with the Casimir force, while the free phase is a simple ideal gas. Demanding equilibrium between the two phases, I find a discontinuous transition between a sparsely and a densely bound bundle. This discontinuous condensation transition induced by the long-ranged nature of the Casimir interaction allows for a similarly abrupt structural transition in semiflexible filament networks between a low cross linker density isotropic phase and a higher cross link density bundle network. This work is supported by the results of finite element Brownian dynamics simulations of semiflexible filaments and transient cross-linkers. I

  16. Subcontracted R and D final report: SRC-I phase equilibrium and enthalpy data for coal liquefaction and solvent recovery areas. Vol. 3

    SciTech Connect

    Mehta, D.C.; Chu, I.C.; Kidnay, A.J.; Yesavage, V.F.

    1984-03-01

    The Enthalpy Program was a 20-month project initiated on January 18, 1982 by the International Coal Refining Company (ICRC) and under the technical direction of Professor Arthur J. Kidnay and Professor V.F. Yesavage at the Colorado School of Mines (CSM), Golden, Colorado. The objective of the program was to gather enthalpy data on representative pure model compounds, mixtures of model compounds, and selected coal-derived liquid samples furnished by ICRC. A copy of the technical agreement between ICRC and CSM is included in this report as Appendix A. This final report contains a complete description of the calorimeter and the experimental procedures used, separate data sections for each experimental task, and a copy of the technical agreement between ICRC and CSM. Data are presented for 11 coal liquid fractions. Each section of this report is organized to stand alone; thus, there are no general lists of references, tables of notation, or overall data tables.

  17. Experimental comparison of grating- and propagation-based hard X-ray phase tomography of soft tissue

    NASA Astrophysics Data System (ADS)

    Lang, S.; Zanette, I.; Dominietto, M.; Langer, M.; Rack, A.; Schulz, G.; Le Duc, G.; David, C.; Mohr, J.; Pfeiffer, F.; Müller, B.; Weitkamp, T.

    2014-10-01

    When imaging soft tissues with hard X-rays, phase contrast is often preferred over conventional attenuation contrast due its superior sensitivity. However, it is unclear which of the numerous phase tomography methods yields the optimized results at given experimental conditions. Therefore, we quantitatively compared the three phase tomography methods implemented at the beamline ID19 of the European Synchrotron Radiation Facility: X-ray grating interferometry (XGI), and propagation-based phase tomography, i.e., single-distance phase retrieval (SDPR) and holotomography (HT), using cancerous tissue from a mouse model and an entire heart of a rat. We show that for both specimens, the spatial resolution derived from the characteristic morphological features is about a factor of two better for HT and SDPR compared to XGI, whereas the XGI data generally exhibit much better contrast-to-noise ratios for the anatomical features. Moreover, XGI excels in fidelity of the density measurements, and is also more robust against low-frequency artifacts than HT, but it might suffer from phase-wrapping artifacts. Thus, we can regard the three phase tomography methods discussed as complementary. The application will decide which spatial and density resolutions are desired, for the imaging task and dose requirements, and, in addition, the applicant must choose between the complexity of the experimental setup and the one of data processing.

  18. Experimental comparison of grating- and propagation-based hard X-ray phase tomography of soft tissue

    SciTech Connect

    Lang, S.; Schulz, G.; Müller, B.; Zanette, I.; Dominietto, M.; Langer, M.; Rack, A.; Le Duc, G.; David, C.; Mohr, J.; Pfeiffer, F.; Weitkamp, T.

    2014-10-21

    When imaging soft tissues with hard X-rays, phase contrast is often preferred over conventional attenuation contrast due its superior sensitivity. However, it is unclear which of the numerous phase tomography methods yields the optimized results at given experimental conditions. Therefore, we quantitatively compared the three phase tomography methods implemented at the beamline ID19 of the European Synchrotron Radiation Facility: X-ray grating interferometry (XGI), and propagation-based phase tomography, i.e., single-distance phase retrieval (SDPR) and holotomography (HT), using cancerous tissue from a mouse model and an entire heart of a rat. We show that for both specimens, the spatial resolution derived from the characteristic morphological features is about a factor of two better for HT and SDPR compared to XGI, whereas the XGI data generally exhibit much better contrast-to-noise ratios for the anatomical features. Moreover, XGI excels in fidelity of the density measurements, and is also more robust against low-frequency artifacts than HT, but it might suffer from phase-wrapping artifacts. Thus, we can regard the three phase tomography methods discussed as complementary. The application will decide which spatial and density resolutions are desired, for the imaging task and dose requirements, and, in addition, the applicant must choose between the complexity of the experimental setup and the one of data processing.

  19. 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

  20. 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.

  1. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    NASA Astrophysics Data System (ADS)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  2. Removal of phenol from aqueous solution using carbonized Terminalia chebula-activated carbon: process parametric optimization using conventional method and Taguchi's experimental design, adsorption kinetic, equilibrium and thermodynamic study

    NASA Astrophysics Data System (ADS)

    Khare, Prateek; Kumar, Arvind

    2012-12-01

    In the present paper, the phenol removal from wastewater was investigated using agri-based adsorbent: Terminalia chebula-activated carbon (TCAC) produced by carbonization of Terminalia chebula (TC) in air-controlled atmosphere at 600 °C for 4 h. The surface area of TCAC was measured as 364 m2/g using BET method. The surface characteristic of TCAC was analyzed based on the value of point of zero charge. The effect of parameters such as TCAC dosage, pH, initial concentration of phenol, time of contact and temperature on the sorption of phenol by TCAC was investigated using conventional method and Taguchi experimental design. The total adsorption capacity of phenol was obtained as 36.77 mg/g using Langmuir model at the temperature of 30 °C at pH = 5.5. The maximum removal of phenol (294.86 mg/g) was obtained using Taguchi's method. The equilibrium study of phenol on TCAC showed that experimental data fitted well to R-P model. The results also showed that kinetic data were followed more closely the pseudo-first-order model. The results of thermodynamic study showed that the adsorption of phenol on TCAC was spontaneous and an exothermic in nature.

  3. Experimental limits on the fidelity of adiabatic geometric phase gates in a single solid-state spin qubit

    NASA Astrophysics Data System (ADS)

    Zhang, Kai; Nusran, N. M.; Slezak, B. R.; Gurudev Dutt, M. V.

    2016-05-01

    While it is often thought that the geometric phase is less sensitive to fluctuations in the control fields, a very general feature of adiabatic Hamiltonians is the unavoidable dynamic phase that accompanies the geometric phase. The effect of control field noise during adiabatic geometric quantum gate operations has not been probed experimentally, especially in the canonical spin qubit system that is of interest for quantum information. We present measurement of the Berry phase and carry out adiabatic geometric phase gate in a single solid-state spin qubit associated with the nitrogen-vacancy center in diamond. We manipulate the spin qubit geometrically by careful application of microwave radiation that creates an effective rotating magnetic field, and observe the resulting Berry phase signal via spin echo interferometry. Our results show that control field noise at frequencies higher than the spin echo clock frequency causes decay of the quantum phase, and degrades the fidelity of the geometric phase gate to the classical threshold after a few (∼10) operations. This occurs inspite of the geometric nature of the state preparation, due to unavoidable dynamic contributions. We have carried out systematic analysis and numerical simulations to study the effects of the control field noise and imperfect driving waveforms on the quantum phase gate.

  4. Phase equilibrium experiments at 0.5 GPa and 1100 1300 °C on a basaltic andesite from Arenal volcano, Costa Rica

    NASA Astrophysics Data System (ADS)

    Pertermann, Maik; Lundstrom, Craig C.

    2006-09-01

    We present results from piston-cylinder experiments on a synthetic composition of basaltic andesite that corresponds to lavas erupted from the ongoing eruption at Arenal volcano, Costa Rica, in order to shed light on magmatic processes at upper crustal depths beneath Arenal. The starting composition represents the least evolved basaltic andesite from the initiation of stage 2 of the current eruption. Anhydrous and hydrous experiments were conducted at 0.5 GPa and 1100-1300 °C: the principal phases encountered were melt, plagioclase, orthopyroxene and clinopyroxene of variable CaO content. Glass and plagioclase compositions change in a consistent manner with decreasing temperature for both hydrous and anhydrous experiments. The phase equilibria dictate that Arenal magmas must have contained > 2 wt.% H 2O in order for the erupted rocks to have once represented liquid compositions at a relatively high temperature (1200 °C) and > 4 wt.% H 2O if the melt was at the lower temperatures (≤ 1150 °C) that are more likely for the Arenal system. However, anorthite-rich plagioclase phenocrysts (> An 85) commonly found in Arenal lavas cannot be accounted for by any reasonable permutation of higher temperature and water content. The close correspondence of the phase compositions (rims of plagioclase, orthopyroxene) and crystallinity observed in stage 2 lavas from Arenal and a hydrous experiment with 2 wt.% water in the melt provides evidence for Arenal magmas ponding and equilibrating at 1150 °C and ˜ 12-14 km depth. The conclusion that Arenal lavas reflect equilibration between observed minerals and a melt with ˜ 2 wt.% H 2O at 0.5 GPa, ˜ 1150 °C, argues that these bulk compositions are unlikely to have ever reflected fully molten liquids.

  5. Effect of the cosolutes trehalose and methanol on the equilibrium and phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations.

    PubMed

    Laner, Monika; Horta, Bruno A C; Hünenberger, Philippe H

    2014-11-01

    The influence of the cosolutes trehalose and methanol on the structural, dynamic and thermodynamic properties of a glycerol-1-monopalmitate (GMP) bilayer and on its main transition temperature [Formula: see text] is investigated using atomistic molecular dynamics simulations (600 ns) of a GMP bilayer patch (2 × 8 × 8 lipids) at different temperatures in the range of 302 to 338 K and considering three different cosolute concentrations. Depending on the environment and temperature, these simulations present no or a single GL[Formula: see text]LC, LC[Formula: see text]GL or LC[Formula: see text]ID transition, where LC, GL and ID are the liquid crystal, gel and interdigitated phases, respectively. The trehalose molecules form a coating layer at the bilayer surface, promote the hydrogen-bonded bridging of the lipid headgroups, preserve the interaction of the headgroups with trapped water and induce a slight lateral expansion of the bilayer in the LC phase, observations that may have implications for the phenomenon of anhydrobiosis. However, this cosolute does not affect [Formula: see text] and its dependence on hydration in the concentration range considered. On the other hand, methanol molecules intercalate between the lipid headgroups, promote a lateral expansion of the bilayer in the LC phase and induce a concentration dependent decrease of [Formula: see text], observations that may have implications for the phenomenon of anesthesia. The occurrence of an ID phase in the presence of this cosolute may be viewed as an extreme consequence of lateral expansion. The analysis of the simulations also suggests the existence of two basic conservation principles: (1) the hydrogen-bond saturation principle rests on the observation that for all species present in the different systems, the total numbers of hydrogen-bonds per molecule is essentially constant, the only factor of variability being their distribution among different partners; (2) the densest packing principle

  6. Three-Dimensional Phase-Field Simulation and Experimental Validation of β-Mg17Al12 Phase Precipitation in Mg-Al-Based Alloys

    NASA Astrophysics Data System (ADS)

    Han, Guomin; Han, Zhiqiang; Luo, Alan A.; Liu, Baicheng

    2015-02-01

    A three-dimensional (3D) phase-field model has been developed to simulate the formation of lath-shaped β-Mg17Al12 phase during hcp→bcc transformation in Mg-Al-based alloys. The model considers the synergistic effects of the elastic strain energy associated with the lattice rearrangements that accompany the phase transformation, and the interface anisotropy (both in interfacial energy and interface mobility coefficient). By using the proposed model, the essential features of 3D morphology of the β phase precipitate have been successfully predicted and experimentally validated using high-resolution transmission electron microscopy and atomic force microscopy. Furthermore, the spatial distribution of anisotropic elastic interaction field around a pre-existing β precipitate has been quantitatively determined using 3D phase-field simulation, and the effects of the anisotropic elastic interaction energy on subsequent nucleation of β phase near a pre-existing precipitate have been revealed. The results suggest that the anisotropic elastic interaction energy can promote the formation of new nucleus near the lozenge ends of the pre-existing precipitate, as explicitly substantiated by the experimental observations. The influence of different combinations of interface anisotropy and elastic strain energy on the thickness of β phase precipitate has been elucidated. The correlation between microstructural design during precipitation and the alloy-strengthening mechanisms has also been discussed in terms of dislocation motion. Based on these results, possible strategies for strengthening Mg-Al-based alloys are proposed for magnesium alloy development and microstructural design.

  7. Experimental Method Development for Estimating Solid-phase Diffusion Coefficients and Material/Air Partition Coefficients of SVOCs

    EPA Science Inventory

    The solid-phase diffusion coefficient (Dm) and material-air partition coefficient (Kma) are key parameters for characterizing the sources and transport of semivolatile organic compounds (SVOCs) in the indoor environment. In this work, a new experimental method was developed to es...

  8. 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…

  9. Study of the thymine molecule: equilibrium structure from joint analysis of gas-phase electron diffraction and microwave data and assignment of vibrational spectra using results of ab initio calculations.

    PubMed

    Vogt, Natalja; Khaikin, Leonid S; Grikina, Olga E; Rykov, Anatolii N; Vogt, Jürgen

    2008-08-21

    Thymine is one of the nucleobases which forms the nucleic acid (NA) base pair with adenine in DNA. The study of molecular structure and dynamics of nucleobases can help to understand and explain some processes in biological systems and therefore it is of interest. Because the scattered intensities on the C, N, and O atoms as well as some bond lengths in thymine are close to each other the structural problem cannot been solved by the gas phase electron diffraction (GED) method alone. Therefore the rotational constants from microvawe (MW) studies and differences in the groups of N-C, C=O, N-H, and C-H bond lengths from MP2 (full)/cc-pVQZ calculations were used as supplementary data. The analysis of GED data was based on the C(s) molecular symmetry according to results of the structure optimizations at the MP2 (full) level using 6-311G (d,p), cc-pVTZ, and cc-pVQZ basis sets confirmed by vibrational frequency calculations with 6-311G (d,p) and cc-pVTZ basis sets. Mean-square amplitudes as well as harmonic and anharmonic vibrational corrections to the internuclear distances (r(e)-r(a)) and to the rotational constants (B(e)(k)-B(0)(k), where k = A, B, C) were calculated from the quadratic (MP2 (full)/cc-pVTZ) and cubic (MP2 (full)/6-311G (d,p)) force constants (the latter were used only for anharmonic corrections). The harmonic force field was scaled using published IR and Raman spectra of the parent and N1,N3-dideuterated species, which were for the first time completely assigned in the present work. The main equilibrium structural parameters of the thymine molecule determined from GED data supplemented by MW rotational constants and results of MP2 calculations are the following (bond lengths in Angstroms and bond angles in degrees with 3sigma in parentheses): r(e) (C5=C6) = 1.344 (16), r(e) (C5-C9) = 1.487 (8), r(e) (N1-C6) = 1.372 (3), r(e) (N1-C2) = 1.377 (3), r(e) (C2-N3) = 1.378 (3), r(e) (N3-C4) = 1.395 (3), r(e) (C2=O7) = 1.210 (1), r(e) (C4=O8) = 1.215 (1

  10. Experimental Determination of the Phase Diagram of the CaO-SiO2-5 pctMgO-10 pctAl2O3-TiO2 System

    NASA Astrophysics Data System (ADS)

    Shi, Junjie; Sun, Lifeng; Zhang, Bo; Liu, Xuqiang; Qiu, Jiyu; Wang, Zhaoyun; Jiang, Maofa

    2016-02-01

    Ti-bearing CaO-SiO2-MgO-Al2O3-TiO2 slags are important for the smelting of vanadium-titanium bearing magnetite. In the current study, the pseudo-melting temperatures were determined by the single-hot thermocouple technique for the specified content of 5 to 25 pct TiO2 in the CaO-SiO2-5 pctMgO-10 pctAl2O3-TiO2 phase diagram system. The 1573 K to 1773 K (1300 °C to 1500 °C) liquidus lines were first calculated based on the pseudo-melting temperatures according to thermodynamic equations in the specific primary crystal field. The phase equilibria at 1573 K (1300 °C) were determined experimentally using the high-temperature equilibrium and quench method followed by X-ray fluorescence, X-ray diffraction, scanning electron microscope, and energy dispersive X-ray spectroscope analysis; the liquid phase, melilite solid solution phase (C2MS2,C2AS)ss, and perovskite phase of CaO·TiO2 were found. Therefore, the phase diagram was constructed for the specified region of the CaO-SiO2-5 pctMgO-10 pctAl2O3-TiO2 system.

  11. Non-Equilibrium Critical Behavior: An Extended Irreversible Thermodynamics Approach

    NASA Astrophysics Data System (ADS)

    Hernández-Lemus, Enrique; García-Colín, Leopoldo S.

    2006-11-01

    Critical phenomena in non-equilibrium systems have been studied by means of a wide variety of theoretical and experimental approaches. Mode-coupling, renormalization group, complex Lie algebras and diagrammatic techniques are some of the usual theoretical tools. Experimental studies include light and inelastic neutron scattering, X-ray photon correlation spectroscopy, microwave interferometry and several other techniques. Nevertheless, no conclusive treatment has been developed from the basic principles of a thermodynamic theory of irreversible processes. We have developed a formalism in which we obtain correlation functions as field averages of the associated functions. By applying such formalism, we attempt to find out whether the resulting correlation functions will inherit the mathematical properties (integrability, generalized homogeneity, scaling laws) of its parent potentials, and we also use these correlation functions to study the behavior of macroscopic systems far from equilibrium, especially in the neighborhood of critical points or dynamic phase transitions. As a working example, we will consider the mono-critical behavior of a non-equilibrium binary fluid mixture close to its consolute point.

  12. Stimulus Presentation at Specific Neuronal Oscillatory Phases Experimentally Controlled with tACS: Implementation and Applications

    PubMed Central

    ten Oever, Sanne; de Graaf, Tom A.; Bonnemayer, Charlie; Ronner, Jacco; Sack, Alexander T.; Riecke, Lars

    2016-01-01

    In recent years, it has become increasingly clear that both the power and phase of oscillatory brain activity can influence the processing and perception of sensory stimuli. Transcranial alternating current stimulation (tACS) can phase-align and amplify endogenous brain oscillations and has often been used to control and thereby study oscillatory power. Causal investigation of oscillatory phase is more difficult, as it requires precise real-time temporal control over both oscillatory phase and sensory stimulation. Here, we present hardware and software solutions allowing temporally precise presentation of sensory stimuli during tACS at desired tACS phases, enabling causal investigations of oscillatory phase. We developed freely available and easy to use software, which can be coupled with standard commercially available hardware to allow flexible and multi-modal stimulus presentation (visual, auditory, magnetic stimuli, etc.) at pre-determined tACS-phases, opening up a range of new research opportunities. We validate that stimulus presentation at tACS phase in our setup is accurate to the sub-millisecond level with high inter-trial consistency. Conventional methods investigating the role of oscillatory phase such as magneto-/electroencephalography can only provide correlational evidence. Using brain stimulation with the described methodology enables investigations of the causal role of oscillatory phase. This setup turns oscillatory phase into an independent variable, allowing innovative, and systematic studies of its functional impact on perception and cognition. PMID:27803651

  13. 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

  14. Formation of metastable phases by spinodal decomposition

    NASA Astrophysics Data System (ADS)

    Alert, Ricard; Tierno, Pietro; Casademunt, Jaume

    2016-10-01

    Metastable phases may be spontaneously formed from other metastable phases through nucleation. Here we demonstrate the spontaneous formation of a metastable phase from an unstable equilibrium by spinodal decomposition, which leads to a transient coexistence of stable and metastable phases. This phenomenon is generic within the recently introduced scenario of the landscape-inversion phase transitions, which we experimentally realize as a structural transition in a colloidal crystal. This transition exhibits a rich repertoire of new phase-ordering phenomena, including the coexistence of two equilibrium phases connected by two physically different interfaces. In addition, this scenario enables the control of sizes and lifetimes of metastable domains. Our findings open a new setting that broadens the fundamental understanding of phase-ordering kinetics, and yield new prospects of applications in materials science.

  15. Formation of metastable phases by spinodal decomposition

    PubMed Central

    Alert, Ricard; Tierno, Pietro; Casademunt, Jaume

    2016-01-01

    Metastable phases may be spontaneously formed from other metastable phases through nucleation. Here we demonstrate the spontaneous formation of a metastable phase from an unstable equilibrium by spinodal decomposition, which leads to a transient coexistence of stable and metastable phases. This phenomenon is generic within the recently introduced scenario of the landscape-inversion phase transitions, which we experimentally realize as a structural transition in a colloidal crystal. This transition exhibits a rich repertoire of new phase-ordering phenomena, including the coexistence of two equilibrium phases connected by two physically different interfaces. In addition, this scenario enables the control of sizes and lifetimes of metastable domains. Our findings open a new setting that broadens the fundamental understanding of phase-ordering kinetics, and yield new prospects of applications in materials science. PMID:27713406

  16. Automated method for determination of dissolved organic carbon-water distribution constants of structurally diverse pollutants using pre-equilibrium solid-phase microextraction.

    PubMed

    Ripszam, Matyas; Haglund, Peter

    2015-02-01

    Dissolved organic carbon (DOC) plays a key role in determining the environmental fate of semivolatile organic environmental contaminants. The goal of the present study was to develop a method using commercially available hardware to rapidly characterize the sorption properties of DOC in water samples. The resulting method uses negligible-depletion direct immersion solid-phase microextraction (SPME) and gas chromatography-mass spectrometry. Its performance was evaluated using Nordic reference fulvic acid and 40 priority environmental contaminants that cover a wide range of physicochemical properties. Two SPME fibers had to be used to cope with the span of properties, 1 coated with polydimethylsiloxane and 1 coated with polystyrene divinylbenzene polydimethylsiloxane, for nonpolar and semipolar contaminants, respectively. The measured DOC-water distribution constants showed reasonably good reproducibility (standard deviation ≤ 0.32) and good correlation (R(2)  = 0.80) with log octanol-water partition coefficients for nonpolar persistent organic pollutants. The sample pretreatment is limited to filtration, and the method is easy to adjust to different DOC concentrations. These experiments also utilized the latest SPME automation that largely decreases total cycle time (to 20 min or shorter) and increases sample throughput, which is advantageous in cases when many samples of DOC must be characterized or when the determinations must be performed quickly, for example, to avoid precipitation, aggregation, and other changes of DOC structure and properties. The data generated by this method are valuable as a basis for transport and fate modeling studies.

  17. Experimental investigation of the equalization-enhanced phase noise in long haul 56 Gbaud DP-QPSK systems.

    PubMed

    Zhuge, Qunbi; Xu, Xian; El-Sahn, Ziad A; Mousa-Pasandi, Mohammad E; Morsy-Osman, Mohamed; Chagnon, Mathieu; Qiu, Meng; Plant, David V

    2012-06-18

    We experimentally demonstrate the impact of equalization-enhanced phase noise (EEPN) on the performance of 56 Gbaud dual-polarization (DP) QPSK long haul transmission systems. Although EEPN adds additional noise to the received symbols, we show that this reduces the phase variance introduced by the LO laser, and therefore should be considered when designing the carrier phase recovery (CPR) algorithms and estimating system performance. Further, we experimentally demonstrate the performance degradation caused by EEPN when a LO laser with a large linewidth is used at the receiver. When using a 2.6 MHz linewidth distributed feedback (DFB) laser instead of a ~100 kHz linewidth external-cavity laser (ECL) as a LO, the transmission distance is reduced from 4160 km to 2640 km due to EEPN. We also confirm the reduction of the phase variance of the received symbols for longer transmission distances showing its impact on the CPR algorithm optimization when a DFB laser is used at the receiver. Finally, the relationship between the EEPN-induced penalty versus the signal baud rate and the LO laser linewidth is experimentally evaluated, and numerically validated by simulations.

  18. The achromatic chessboard, a new concept of a phase shifter for nulling interferometry: IV. Advanced experimental measurements

    NASA Astrophysics Data System (ADS)

    Pickel, Damien; Rouan, Daniel; Pelat, Didier; Reess, Jean-Michel; Dupuis, Olivier; Chemla, Fanny; Cohen, Mathieu

    2012-09-01

    Context. To characterize their atmospheres in order to find evidences of life, one has to detect directly photons from the exoplanets to measure their spectra. One possible technique is dark fringe interferometry that needs an achromatic π phase shift in one arm of the interferometer. We have conceived a phase shifter made of two cellular mirrors, in which each cell position and phase shift is specific, so that the behaviour of the nulling with respect to wavelength is flat within a broad range. Aims. We want to validate experimentally two versions of this achromatic phase shifter: a transmissive one in bulk optics and a reflective one using a segmented deformable mirror. What we present in this paper are the last results obtained in the lab. Methods. We built an optical bench in the visible that allows us to test the principle and characterize the performances and the limits of this phase shifter. Results. We tested several transmissive and one reflective phase shifter and obtained, for instance, an attenuation of about 2.10-3 for a white source (from 430 to 830 nm) that proved the achromatic behavior of the phase shifter. The preliminary performances and limitations are analyzed.

  19. 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)

  20. Experimental and numerical investigations of the phase-shift effect in capacitively coupled discharges

    SciTech Connect

    Gao, Fei; Zhang, Yu-Ru; Zhao, Shu-Xia; Wang, You-Nian

    2014-08-15

    The phase-shift effect has been investigated by a Langmuir probe and a fluid model in Ar capacitively coupled plasmas at 50 mTorr. In the discharge, two sources with the same frequency, i.e., 27.12 MHz, are applied on the top and bottom electrodes simultaneously, and the phase shift between them varies from 0 to π. It is found that the electron density has an off-axis peak near the radial edge when the phase difference is equal to 0 due to the electrostatic edge effect, and the best radial uniformity is observed at a phase difference equal to π. Furthermore, when the voltage increases, the best radial uniformity is obtained at lower phase shift values. Moreover, the electron energy probability function has a bi-temperature structure at all the selected phase differences at r = 1–15 cm. The evolution of the plasma characteristics with the phase difference implies that the best radial uniformity can be obtained, by balancing the electrostatic edge effect and the phase shift effect.

  1. An Experimental Evaluation of Hyperactivity and Food Additives. 1977-Phase II.

    ERIC Educational Resources Information Center

    Harley, J. Preston; And Others

    Phase II of a study on the effectiveness of B. Feingold's recommended diet for hyperactive children involved the nine children (mean age 9 years) who had shown the "best" response to diet manipulation in Phase I. Each child served as his own control and was challenged with specified amounts of placebo and artificial color containing food items…

  2. Phase separation and near-critical fluctuations in two-component lipid membranes: Monte Carlo simulations on experimentally relevant scales

    NASA Astrophysics Data System (ADS)

    Ehrig, Jens; Petrov, Eugene P.; Schwille, Petra

    2011-04-01

    By means of lattice-based Monte Carlo simulations, we address the properties of two-component lipid membranes on the experimentally relevant spatial scales of the order of a micrometer and time intervals of the order of 1 s, using DMPC/DSPC lipid mixtures as a model system. Our large-scale simulations allowed us to obtain important results not reported previously in simulation studies of lipid membranes. We find that, for a certain range of lipid compositions, the phase transition from the fluid phase to the fluid-gel phase coexistence proceeds via near-critical fluctuations, whereas for other lipid compositions this phase transition has a quasi-abrupt character. In the presence of near-critical fluctuations, transient subdiffusion of lipid molecules is observed. These features of the system are stable with respect to perturbations in lipid interaction parameters used in our simulations. The line tension characterizing lipid domains in the fluid-gel coexistence region is found to be in the pN range. On approaching the critical point, the line tension, the inverse correlation length of fluid-gel spatial fluctuations and the corresponding inverse order parameter susceptibility of the membrane vanish. All these results are in agreement with recent experimental findings for model lipid membranes. Our analysis of the domain coarsening dynamics after an abrupt quench of the membrane to the fluid-gel coexistence region reveals that lateral diffusion of lipids plays an important role in the fluid-gel phase separation process.

  3. 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

  4. Solving chemical equilibrium problems using nonlinear optimization. [NEWT

    SciTech Connect

    Parkinson, W.J.; Sanderson, J.G.

    1984-06-01

    This report describes a program that will solve general chemical equilibrium problems of the type found in synthetic fossil-fuel plants. The program described here will also solve chemical equilibrium problems that are associated with unit operations that are found in refineries and ammonia plants. The most common problem encountered involves finding the equilibrium composition of a mixture, given feed composition, and the desired equilibrium temperature and pressure. Another less common problem requires the computation of the equilibrium temperature as well as the equilibrium composition for an adiabatic or other nonisothermal reaction. A constrained multidimensional Newton's method is used to solve the common isothermal equilibrium problem. The nonisothermal problem is solved by nesting the same multidimensional Newton's method inside a one-dimensional Newton's method that iterates on temperature. The program allows a gas phase with up to 20 reacting gases and the possibility of one solid phase (graphitic carbon).

  5. Comparison between phase field simulations and experimental data from intragranular bubble growth in UO{sub 2}

    SciTech Connect

    Tonks, M. R.; Biner, S. B.; Mille, P. C.; Andersson, D. A.

    2013-07-01

    In this work, we used the phase field method to simulate the post-irradiation annealing of UO{sub 2} described in the experimental work by Kashibe et al., 1993 [1]. The simulations were carried out in 2D and 3D using the MARMOT FEM-based phase-field modeling framework. The 2-D results compared fairly well with the experiments, in spite of the assumptions made in the model. The 3-D results compare even more favorably to experiments, indicating that diffusion in all three directions must be considered to accurate represent the bubble growth. (authors)

  6. 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.

  7. The Experimental Manpower Laboratory for Corrections: Progress Report on Phase V, March Through June, 1974.

    ERIC Educational Resources Information Center

    Rehabilitation Research Foundation, Montgomery, AL.

    The Experimental Manpower Laboratory for Corrections has conducted continuous experimental studies in offender rehabilitation since the lab was created in 1968. The opportunity to incorporate the findings and products from previous studies by developing a behavioral management model was provided in March 1973, when the lab began its Mount Meigs…

  8. PHASE SEPARATION IN PM 2000 FE-BASE ODS ALLOY: EXPERIMENTAL STUDY AT THE ATOMIC LEVEL

    SciTech Connect

    Capdevila, C.; Miller, Michael K; Russell, Kaye F; Chao, J.; Gonzalez-Carrasco, J. L.

    2008-01-01

    The coarsening of the three-dimensional microstructure resulting from phase separation during ageing at 748 K of a Fe-based PM 2000{trademark} oxide dispersion strengthened (ODS) steel has been investigated by atom probe tomography and hardness measurements. Phase separation resulted in the formation of isolated particles of the chromium-enriched {alpha}{prime} phase. The aluminum and titanium were found to preferential partition to the iron-rich {alpha} phase. The partitioning of aluminum is consistent with theoretical calculations. The change in the scale of the chromium-enriched {alpha}{prime} phase was found to fit a power law with a time exponent of 0.32 in accordance with that predicted by the classical Lifshitz, Slyozov and Wagner (LSW) theory. The solute concentrations of the coexisting {alpha} and {alpha}{prime} phases were estimated from concentration frequency distributions with the Langer-Bar-on-Miller (LBM) method and proximity histograms. The hardness was linearly related to the chromium content of the {alpha}{prime} phase.

  9. Experimental Study on Performance of Turbine Flowmeter and Venturi Meter in Oil-Water Two-Phase Flow Measurement

    NASA Astrophysics Data System (ADS)

    Huang, Zhiyao; Li, Xia; Liu, Yian; Wang, Baoliang; Li, Haiqing

    2007-06-01

    The performance of turbine flowmeter and Venturi meter in oil-water two-phase flow measurement was investigated. Experiments were carried out on horizontal pipelines of 0.5-inch, 1.0-inch and 1.5-inch diameters, with the total flowrate range of 0.9˜4.5m3/h and the oil volume fraction range of 15% ˜ 85%. Experimental results show that the measurement errors of the turbine flowmeter and the Venturi meter obviously increase, whether the static mixer is installed on the experimental loop or not. Also, the non-homogeneity of the oil-water two-phase flow and the swirl flow produced by the static mixer have negative influence on the performance of turbine flowmeter and Venturi meter. Research work further indicates that the oil fraction has significant influence on the measurement results of Venturi meter.

  10. Experimental on two sensors combination used in horizontal pipe gas-water two-phase flow

    SciTech Connect

    Wu, Hao; Dong, Feng

    2014-04-11

    Gas-water two phase flow phenomenon widely exists in production and living and the measurement of it is meaningful. A new type of long-waist cone flow sensor has been designed to measure two-phase mass flow rate. Six rings structure of conductance probe is used to measure volume fraction and axial velocity. The calibration of them have been made. Two sensors have been combined in horizontal pipeline experiment to measure two-phase flow mass flow rate. Several model of gas-water two-phase flow has been discussed. The calculation errors of total mass flow rate measurement is less than 5% based on the revised homogeneous flow model.

  11. Experimental and theoretical approach for the clustering of globally coupled density oscillators based on phase response.

    PubMed

    Horie, Masanobu; Sakurai, Tatsunari; Kitahata, Hiroyuki

    2016-01-01

    We investigated the phase-response curve of a coupled system of density oscillators with an analytical approach. The behaviors of two-, three-, and four-coupled systems seen in the experiments were reproduced by the model considering the phase-response curve. Especially in a four-coupled system, the clustering state and its incidence rate as functions of the coupling strength are well reproduced with this approach. Moreover, we confirmed that the shape of the phase-response curve we obtained analytically was close to that observed in the experiment where a perturbation is added to a single-density oscillator. We expect that this approach to obtaining the phase-response curve is general in the sense that it could be applied to coupled systems of other oscillators such as electrical-circuit oscillators, metronomes, and so on.

  12. Experimental demonstration of a noise-tunable delay line with applications to phase synchronization

    NASA Astrophysics Data System (ADS)

    Pessacg, F.; Taitz, A.; Patterson, G. A.; Fierens, P. I.; Grosz, D. F.

    2015-05-01

    In this paper we propose and demonstrate a discrete circuit capable of generating arbitrary time delays dependent on noise, either added externally or already present in the signal of interest due to a finite signal-to-noise ratio. We then go on to demonstrate an application to phase locking of signals by means of a standard Phase-Locked Loop (PLL) design, where the usual Voltage-Controlled Oscillator (VCO) is replaced by the noise-tunable delay line.

  13. Hydrogen isotope systematics of phase separation in submarine hydrothermal systems: Experimental calibration and theoretical models

    USGS Publications Warehouse

    Berndt, M.E.; Seal, R.R.; Shanks, Wayne C.; Seyfried, W.E.

    1996-01-01

    Hydrogen isotope fractionation factors were measured for coexisting brines and vapors formed by phase separation of NaCl/H2O fluids at temperatures ranging from 399-450??C and pressures from 277-397 bars. It was found that brines are depleted in D compared to coexisting vapors at all conditions studied. The magnitude of hydrogen isotope fractionation is dependent on the relative amounts of Cl in the two phases and can be empirically correlated to pressure using the following relationship: 1000 ln ??(vap-brine) = 2.54(??0.83) + 2.87(??0.69) x log (??P), where ??(vap-brine) is the fractionation factor and ??P is a pressure term representing distance from the critical curve in the NaCl/H2O system. The effect of phase separation on hydrogen isotope distribution in subseafloor hydrothermal systems depends on a number of factors, including whether phase separation is induced by heating at depth or by decompression of hydrothermal fluids ascending to the seafloor. Phase separation in most subseafloor systems appears to be a simple process driven by heating of seawater to conditions within the two-phase region, followed by segregation and entrainment of brine or vapor into a seawater dominated system. Resulting vent fluids exhibit large ranges in Cl concentration with no measurable effect on ??D. Possible exceptions to this include hydrothermal fluids venting at Axial and 9??N on the East Pacific Rise. High ??D values of low Cl fluids venting at Axial are consistent with phase separation taking place at relatively shallow levels in the oceanic crust while negative ??D values in some low Cl fluids venting at 9??N suggest involvement of a magmatic fluid component or phase separation of D-depleted brines derived during previous hydrothermal activity.

  14. Experimental demonstration of passive coherent combining of fiber lasers by phase contrast filtering.

    PubMed

    Jeux, François; Desfarges-Berthelemot, Agnès; Kermène, Vincent; Barthelemy, Alain

    2012-12-17

    We report experiments on a new laser architecture involving phase contrast filtering to coherently combine an array of fiber lasers. We demonstrate that the new technique yields a more stable phase-locking than standard methods using only amplitude filtering. A spectral analysis of the output beams shows that the new scheme generates more resonant frequencies common to the coupled lasers. This property can enhance the combining efficiency when the number of lasers to be coupled is large.

  15. Experimental investigation of the Cu–Si phase diagram at x(Cu)>0.72

    PubMed Central

    Sufryd, Katarzyna; Ponweiser, Norbert; Riani, Paola; Richter, Klaus W.; Cacciamani, Gabriele

    2011-01-01

    Cu–Si phase equilibria have been investigated at compositions greater than 72 at.% Cu by X-ray diffraction, optical and electronic microscopy, electron probe microanalysis and differential thermal analysis. The general aspects of the phase equilibria already reported in literature have been substantially confirmed, but selected composition ranges and the nature of a few invariant equilibria have been modified. In particular stability ranges of the β, δ and η phases have been slightly modified as well as temperature and nature of the invariant equilibria related to the γ ⇄ δ transformation. Stability of the ɛ-(Cu15Si4) phase has been especially investigated concluding that it is thermodynamically stable but kinetically inhibited by nucleation difficulties which become especially effective when samples are synthesized in very high purity conditions. Crystal structure and composition ranges of the high temperature β and δ phases, despite difficulties by the non-quenchability of these phases, have been investigated by different methods including high temperature XRD. PMID:27087749

  16. 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.

  17. An experimental study on the static and dynamic characteristics of pump annular seals with two phase flow

    NASA Technical Reports Server (NTRS)

    Iwatsubo, T.; Nishino, T.

    1994-01-01

    A new test apparatus is reconstructed and is applied to investigate static and dynamic characteristics of annular seals leaked by two phase flow (gas and liquid) for turbopumps. The fluid forces acting on the seals are measured for various parameters such as void ratio, the preswirl velocity, the pressure difference between the inlet and outlet of the seal, the whirling amplitude, and the ratio of whirling speed to spinning speed of the rotor. Influence of these parameters on the static and dynamic characteristics is investigated from the experimental results. As a result, with regard to the two phase flow, as the void ratio increases, the flow induced force decreases. Another dynamic characteristic of two phase flow is as almost similar as that of the monophase flow.

  18. Experimental alveolitis in rats: microbiological, acute phase response and histometric characterization of delayed alveolar healing

    PubMed Central

    RODRIGUES, Moacyr Tadeu Vicente; CARDOSO, Camila Lopes; de CARVALHO, Paulo Sérgio Perri; CESTARI, Tânia Mary; FERES, Magda; GARLET, Gustavo Pompermaier; FERREIRA JÚNIOR, Osny

    2011-01-01

    The pathogenesis of alveolitis is not well known and therefore experimental situations that mimic some features of this disease should be developed. Objective In this study, the evolution of the experimentally induced infection in rat sockets is characterized, which leads to clinical signs of suppurative alveolitis with remarkable wound healing disturbs. Material and methods Non-infected (Group I) and experimentally infected sockets in Rattus novergicus (Group II) were histometrically evaluated regarding the kinetics of alveolar healing. In addition, the characterization of the present bacteria in inoculation material and the serum levels of C-reactive protein (CRP) were performed. The detected species were Capnocytophaga ochracea, Fusobacterium nucleatum ss nucleatum, Prevotella melaninogenica, Streptococcus anginosus, Treponema socranskii and Streptococcus sanguis. Results All experimentally infected rats developed suppurative alveolitis, showing higher levels of CRP in comparison to those non-infected ones. Furthermore, infected rats presented a significant delayed wound healing as measured by the histometric analysis (higher persistent polymorphonuclear infiltrate and lower density of newly formed bone). Conclusion These findings indicate that rat sockets with experimentally induced infection produced higher levels of serum CRP, showing the potential of disseminated infection and a disturb in the alveolar repair process in an interesting experimental model for alveolitis studies. PMID:21625744

  19. The achromatic chessboard, a new concept of a phase shifter for nulling interferometry. V. Experimental demonstration and performance

    NASA Astrophysics Data System (ADS)

    Pickel, D.; Pelat, D.; Rouan, D.; Reess, J.-M.; Chemla, F.; Cohen, M.; Dupuis, O.

    2013-10-01

    Context. To find evidence one day of life on extra solar planets, one will have to directly detect photons of the exoplanet to obtain spectra and to look for specific spectroscopic features. One possible technique is dark fringe interferometry with several telescopes in space. This type of interferometry requires an achromatic π phase shift in one arm of an interferometer. We have already presented a concept of a quasi-achromatic phase shifter that is made of two cellular mirrors in which each cell position and phase shift is specific, so that the behavior of the null depth as a function of the wavelength is flat within a broad range. Aims: We want to experimentally validate this concept of an achromatic phase shifter and measure its performance in two different cases: a transmissive mask, which is made in bulk optics that are machined with ion etching and a reflective one, which is made by using a commercial segmented deformable mirror that is properly controlled. Methods: We assembled a dedicated optical bench, nicknamed DAMNED, to assess the concept and characterize its performance in the visible and to determine the limitations of this phase shifter. We analyze its performance by comparing the experimental results with a numerical instrument model. Results: We tested several transmissive masks and a reflective one. We reached an attenuation of about 2 × 10-3 with a white source (Δλ = 430 to 830 nm) that proved to be the actual achromatic behavior of the phase shifter, despite its modest value. Extrapolated to mid-IR, its performance would be within typical specifications of a space mission as Darwin.

  20. A Review of the Experimental and Modeling Development of a Water Phase Change Heat Exchanger for Future Exploration Support Vehicles

    NASA Technical Reports Server (NTRS)

    Cognata, Thomas; Leimkuehler, Thomas; Ramaswamy, Balasubramaniam; Nayagam, Vedha; Hasan, Mohammad; Stephan, Ryan

    2011-01-01

    Water affords manifold benefits for human space exploration. Its properties make it useful for the storage of thermal energy as a Phase Change Material (PCM) in thermal control systems, in radiation shielding against Solar Particle Events (SPE) for the protection of crew members, and it is indisputably necessary for human life support. This paper envisions a single application for water which addresses these benefits for future exploration support vehicles and it describes recent experimental and modeling work that has been performed in order to arrive at a description of the thermal behavior of such a system. Experimental units have been developed and tested which permit the evaluation of the many parameters of design for such a system with emphasis on the latent energy content, temperature rise, mass, and interstitial material geometry. The experimental results are used to develop a robust and well correlated model which is intended to guide future design efforts toward the multi-purposed water PCM heat exchanger envisioned.